From 8c7ba800a841f089440032ce69b4018672a98caf Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 1 Mar 2011 19:01:00 -0500 Subject: [PATCH 01/63] Don't merge restart with seed mechanisms. Previously the restart mechanism would be appended to the seed mechanisms. By keeping it separate, we can do different things with the restart mechanism and the real seed mechanisms. --- source/RMG/jing/rxnSys/ReactionModelGenerator.java | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 725e8b6d..688476eb 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3066,17 +3066,14 @@ public void readRestartReactions() { * Place these reactions in a new Seed Mechanism, using the * coreSpecies.txt file as the species.txt file. */ + SeedMechanism restart_seed_mechanism = null; try { String path = System.getProperty("user.dir") + "/Restart"; - if (getSeedMechanism() == null) - setSeedMechanism(new SeedMechanism("Restart", path, false, true)); - else - getSeedMechanism().appendSeedMechanism("Restart", path, false, true); + restart_seed_mechanism = new SeedMechanism("Restart", path, false, true); } catch (IOException e1) { Logger.logStackTrace(e1); } - - restartCoreRxns.addAll(getSeedMechanism().getReactionSet()); + restartCoreRxns.addAll(restart_seed_mechanism.getReactionSet()); // Read in edge reactions try { From e1a76e396b425058bf735d2f08c8e32410542646 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 1 Mar 2011 19:03:11 -0500 Subject: [PATCH 02/63] Remove 'IF (should generate reactions from seed mechanism)' block. We will not be generating cross-reactions from seed mechanisms, so this will be redundant. Should also update the input-file reading etc. --- source/RMG/jing/rxnSys/ReactionModelGenerator.java | 13 ------------- 1 file changed, 13 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 688476eb..d0b8e25b 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3579,17 +3579,6 @@ public void initializeCoreEdgeModel() { LinkedHashSet reactionSet_withdup; LinkedHashSet reactionSet; - // If Seed Mechanism is present and Generate Reaction is set on - if (hasSeedMechanisms() && getSeedMechanism().shouldGenerateReactions()) { - - reactionSet_withdup = getLibraryReactionGenerator().react(allInitialCoreSpecies); - reactionSet_withdup.addAll(getReactionGenerator().react(allInitialCoreSpecies)); - - // Removing Duplicates instances of reaction if present - reactionSet = getLibraryReactionGenerator().RemoveDuplicateReac(reactionSet_withdup); - } - - else { reactionSet_withdup = new LinkedHashSet(); LinkedHashSet tempnewReactionSet = getLibraryReactionGenerator().react(allInitialCoreSpecies); @@ -3609,8 +3598,6 @@ public void initializeCoreEdgeModel() { reactionSet_withdup.addAll(getReactionGenerator().react(allInitialCoreSpecies, spec,"All")); } reactionSet = getLibraryReactionGenerator().RemoveDuplicateReac(reactionSet_withdup); - } - // Set initial core-edge reaction model based on above results if (reactionModelEnlarger instanceof RateBasedRME) { From 043f87aacd0747f359486e11b1b657edc6bc2f83 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 1 Mar 2011 19:06:01 -0500 Subject: [PATCH 03/63] Don't recalculate all initial library reactions redundantly. We just calculated these so that we could print them out. Now we re-use that list instead of calculating them again. --- source/RMG/jing/rxnSys/ReactionModelGenerator.java | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index d0b8e25b..52c11cd7 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3590,7 +3590,7 @@ public void initializeCoreEdgeModel() { Logger.info(tempnewReactionSet.toString()); } // Adds Reactions Found in Library Reaction Generator to Reaction Set - reactionSet_withdup.addAll(getLibraryReactionGenerator().react(allInitialCoreSpecies)); + reactionSet_withdup.addAll(tempnewReactionSet); // Generates Reaction from the Reaction Generator and adds them to Reaction Set for (Iterator iter = speciesSeed.iterator(); iter.hasNext(); ) { From 0c2ff34596d7f5afe19d32858d53c4c9afeacbe3 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 1 Mar 2011 19:06:37 -0500 Subject: [PATCH 04/63] Fix indenting. --- .../jing/rxnSys/ReactionModelGenerator.java | 38 +++++++++---------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 52c11cd7..f9ecf446 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3579,25 +3579,25 @@ public void initializeCoreEdgeModel() { LinkedHashSet reactionSet_withdup; LinkedHashSet reactionSet; - reactionSet_withdup = new LinkedHashSet(); - - LinkedHashSet tempnewReactionSet = getLibraryReactionGenerator().react(allInitialCoreSpecies); - if(tempnewReactionSet.isEmpty()){ - Logger.info("No reactions found from Reaction Library"); - } - else { - Logger.info("Reactions found from Reaction Library:"); - Logger.info(tempnewReactionSet.toString()); - } - // Adds Reactions Found in Library Reaction Generator to Reaction Set - reactionSet_withdup.addAll(tempnewReactionSet); - - // Generates Reaction from the Reaction Generator and adds them to Reaction Set - for (Iterator iter = speciesSeed.iterator(); iter.hasNext(); ) { - Species spec = (Species) iter.next(); - reactionSet_withdup.addAll(getReactionGenerator().react(allInitialCoreSpecies, spec,"All")); - } - reactionSet = getLibraryReactionGenerator().RemoveDuplicateReac(reactionSet_withdup); + reactionSet_withdup = new LinkedHashSet(); + + LinkedHashSet tempnewReactionSet = getLibraryReactionGenerator().react(allInitialCoreSpecies); + if(tempnewReactionSet.isEmpty()){ + Logger.info("No reactions found from Reaction Library"); + } + else { + Logger.info("Reactions found from Reaction Library:"); + Logger.info(tempnewReactionSet.toString()); + } + // Adds Reactions Found in Library Reaction Generator to Reaction Set + reactionSet_withdup.addAll(tempnewReactionSet); + + // Generates Reaction from the Reaction Generator and adds them to Reaction Set + for (Iterator iter = speciesSeed.iterator(); iter.hasNext(); ) { + Species spec = (Species) iter.next(); + reactionSet_withdup.addAll(getReactionGenerator().react(allInitialCoreSpecies, spec,"All")); + } + reactionSet = getLibraryReactionGenerator().RemoveDuplicateReac(reactionSet_withdup); // Set initial core-edge reaction model based on above results if (reactionModelEnlarger instanceof RateBasedRME) { From b6ab684dab8d7e2c8075e00e4c08ada54aa5e88c Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 1 Mar 2011 19:07:08 -0500 Subject: [PATCH 05/63] Add the seed mechanisms to the edge not the core. --- .../RMG/jing/rxnSys/ReactionModelGenerator.java | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index f9ecf446..7dfcda1c 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3557,24 +3557,27 @@ public void initializeCoreEdgeModel() { // Add the species from the condition.txt (input) file allInitialCoreSpecies.addAll(getSpeciesSeed()); - // Add the species from the seed mechanisms, if they exist - if (hasSeedMechanisms()) { - allInitialCoreSpecies.addAll(getSeedMechanism().getSpeciesSet()); - allInitialCoreRxns.addAll(getSeedMechanism().getReactionSet()); - } CoreEdgeReactionModel cerm = new CoreEdgeReactionModel(allInitialCoreSpecies, allInitialCoreRxns); if (readrestart) { cerm.addUnreactedSpeciesSet(restartEdgeSpcs); cerm.addUnreactedReactionSet(restartEdgeRxns); } + + // Add the species and reactions from the seed mechanisms, if they exist, to the edge. + if (hasSeedMechanisms()) { + Logger.info("Adding seed mechanisms to edge"); + cerm.addUnreactedSpeciesSet(getSeedMechanism().getSpeciesSet()); + cerm.addUnreactedReactionSet(getSeedMechanism().getReactionSet()); + } + setReactionModel(cerm); PDepNetwork.reactionModel = getReactionModel(); PDepNetwork.reactionSystem = (ReactionSystem) getReactionSystemList().get(0); // Determine initial set of reactions and edge species using only the - // species enumerated in the input file and the seed mechanisms as the core + // species enumerated in the input file as the core if (!readrestart) { LinkedHashSet reactionSet_withdup; LinkedHashSet reactionSet; From 6700e0dbcbaa601206936e71b6df7fcae5cf2082 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 1 Mar 2011 19:28:57 -0500 Subject: [PATCH 06/63] GenerateReactions field removed from Seed Mechanisms. Updated: * SeedMechanism class (removed the generateReactions attribute) * Method calls (removed the p_generateReactions parameter). * Input parsing (including warnings for old input files). * Documentation. * Examples. Not updated: * GUI --- .../1,3-hexadiene/condition-wAllOptions.txt | 2 -- examples/RMG/1,3-hexadiene/condition.txt | 2 -- examples/RMG/butane_pruning/condition.txt | 4 ---- .../jing/rxnSys/ReactionModelGenerator.java | 24 ++++++++----------- source/RMG/jing/rxnSys/SeedMechanism.java | 17 ++----------- web/source/documentation/conditionfile.txt | 20 ++++------------ 6 files changed, 17 insertions(+), 52 deletions(-) diff --git a/examples/RMG/1,3-hexadiene/condition-wAllOptions.txt b/examples/RMG/1,3-hexadiene/condition-wAllOptions.txt index baa6f974..fc96df5e 100644 --- a/examples/RMG/1,3-hexadiene/condition-wAllOptions.txt +++ b/examples/RMG/1,3-hexadiene/condition-wAllOptions.txt @@ -180,10 +180,8 @@ END SeedMechanism: //Name: Leeds //Location: combustion_core/version5 -//GenerateReactions: yes //Name: GRIMech3.0 //Location: GRI-Mech3.0 -//GenerateReactions: yes END ChemkinUnits: diff --git a/examples/RMG/1,3-hexadiene/condition.txt b/examples/RMG/1,3-hexadiene/condition.txt index 754e3f53..81a63933 100644 --- a/examples/RMG/1,3-hexadiene/condition.txt +++ b/examples/RMG/1,3-hexadiene/condition.txt @@ -86,10 +86,8 @@ END SeedMechanism: //Name: Leeds //Location: combustion_core/version5 -//GenerateReactions: yes //Name: GRIMech3.0 //Location: GRI-Mech3.0 -//GenerateReactions: yes END ChemkinUnits: diff --git a/examples/RMG/butane_pruning/condition.txt b/examples/RMG/butane_pruning/condition.txt index cd99cbd5..c175e55a 100644 --- a/examples/RMG/butane_pruning/condition.txt +++ b/examples/RMG/butane_pruning/condition.txt @@ -87,14 +87,10 @@ END SeedMechanism: //Name: Leeds //Location: RMG_database/SeedMechanisms/combustion_core/version5 -//GenerateReactions: yes Name: GRIMech3.0 Location: GRI-Mech3.0 -GenerateReactions: yes //Name: Glarborg //Location: RMG_database\SeedMechanisms\Glarborg\C3_light -//GenerateReactions: yes - END ChemkinUnits: diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 7dfcda1c..08b69b61 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -1089,29 +1089,25 @@ else if (simulator.equals("Chemkin")) { if (generateStr.equalsIgnoreCase("yes") || generateStr.equalsIgnoreCase("on") || generateStr.equalsIgnoreCase("true")){ - generate = true; - Logger.info("Will generate cross-reactions between species in seed mechanism " + name); + Logger.error("RMG no longer generates cross-reactions between all species in seed mechanisms."); + Logger.error(String.format("Please remove the 'GenerateReactions: %s' instruction.",generateStr)); + Logger.error("To cross-react certain species, specify them in your input condition file."); + System.exit(0); } else if(generateStr.equalsIgnoreCase("no") || generateStr.equalsIgnoreCase("off") || generateStr.equalsIgnoreCase("false")) { - generate = false; - Logger.info("Will NOT initially generate cross-reactions between species in seed mechanism "+ name); - Logger.info("This may have unintended consequences"); - } - else { - System.err.println("Input file invalid"); - System.err.println("Please include a 'GenerateReactions: yes/no' line for seed mechanism "+name); - System.exit(0); + Logger.warning(String.format("'GenerateReactions: %s' instruction is redundant.",generateStr)); + Logger.warning("RMG no longer generates cross-reactions between all species in seed mechanisms."); + line = ChemParser.readMeaningfulLine(reader, true); } String path = System.getProperty("jing.rxn.ReactionLibrary.pathName"); path += "/" + location; if (getSeedMechanism() == null) - setSeedMechanism(new SeedMechanism(name, path, generate, false)); + setSeedMechanism(new SeedMechanism(name, path, false)); else - getSeedMechanism().appendSeedMechanism(name, path, generate, false); - line = ChemParser.readMeaningfulLine(reader, true); + getSeedMechanism().appendSeedMechanism(name, path, false); } if (getSeedMechanism() != null) Logger.info("Seed Mechanisms in use: " + getSeedMechanism().getName()); else setSeedMechanism(null); @@ -3069,7 +3065,7 @@ public void readRestartReactions() { SeedMechanism restart_seed_mechanism = null; try { String path = System.getProperty("user.dir") + "/Restart"; - restart_seed_mechanism = new SeedMechanism("Restart", path, false, true); + restart_seed_mechanism = new SeedMechanism("Restart", path, true); } catch (IOException e1) { Logger.logStackTrace(e1); } diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index 29eeb7d1..37f8d06a 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -71,15 +71,12 @@ public class SeedMechanism { protected HashMap speciesSet = new HashMap(); - private boolean generateReactions = false; - public LinkedList allPdepNetworks = new LinkedList(); // Constructors - public SeedMechanism(String p_mechName, String p_directoryPath, boolean p_generateReactions, boolean p_fromRestart) throws IOException { + public SeedMechanism(String p_mechName, String p_directoryPath, boolean p_fromRestart) throws IOException { name = p_mechName; - generateReactions = p_generateReactions; if ( p_directoryPath == null) throw new NullPointerException("RMG does not recognize Seed Mechanism directory path: Value is null"); try { read(p_directoryPath,p_fromRestart,p_mechName); @@ -92,9 +89,7 @@ public SeedMechanism(String p_mechName, String p_directoryPath, boolean p_gener public SeedMechanism() { } - public void appendSeedMechanism(String new_mechName, String new_directoryPath, boolean p_generateReactions, boolean p_fromRestart) throws IOException { - if (p_generateReactions) - setGenerateReactions(p_generateReactions); + public void appendSeedMechanism(String new_mechName, String new_directoryPath, boolean p_fromRestart) throws IOException { setName(name + "/" + new_mechName); try { read(new_directoryPath,p_fromRestart,new_mechName); @@ -496,14 +491,6 @@ public void setName(String p_name) { public LinkedHashSet getReactionSet() { return reactionSet; } - - public boolean shouldGenerateReactions() { - return generateReactions; - } - - public void setGenerateReactions(boolean generateReactions) { - this.generateReactions = generateReactions; - } public double[] parseReactionRateUnits(BufferedReader data) { double[] multipliers = new double[2]; diff --git a/web/source/documentation/conditionfile.txt b/web/source/documentation/conditionfile.txt index bfb32723..9afdbf78 100644 --- a/web/source/documentation/conditionfile.txt +++ b/web/source/documentation/conditionfile.txt @@ -942,38 +942,28 @@ Field is: **Required** but can be empty. The next section of the :file:`condition.txt` file specifies which, if any, Seed Mechanisms should be used. If a seed mechanism is passed to RMG, every -species and reaction present in the mechanism will be placed into the core, in -addition to the species that are listed in the :ref:`reactants` section. +species and reaction present in the mechanism will be placed in the edge, and +will be reacted with the other core species if/when they are included into the +core. For details of the kinetics libraries included with RMG that can be used as a seed mechanism, see :ref:`kinetics_libraries`. You can specify your own seed mechanism in the location section. Please note that the oxidation -library should not be used for pyrolysis models. The syntax for the seed mechanisms -is similar to that of the primary reaction libraries, except for the ``GenerateReactions`` -line, explained below.:: +libraries should not be used for pyrolysis models. The syntax for the seed mechanisms +is similar to that of the primary reaction libraries:: SeedMechanism: Name: GRI-Mech 3.0 Location: GRI-Mech3.0 - GenerateReactions: yes Name: Leeds Location: combustion_core/version5 - GenerateReactions: yes END The seed mechanisms are stored in :file:`$RMG/databases/RMG_database/kinetics_libraries/` and the `Location:` should be specified relative to this path. -There is a new required ``GenerateReactions`` line in seed mechanisms that controls how RMG adds the -seed species and reactions to the model core. If set to ``yes``, RMG will use its -reaction families to react all seed species with one another; the generated -reactions will supplement the seed reactions. If set to ``no``, RMG will not -generate reactions of the seed species. In either case, RMG will react the -species in the condition file with one another and with all species in the -seed mechanism. - Please note that the keyword ``END`` must be placed at the end of the Seed Mechanism section. Because the units for the Arrhenius parameters are given in each mechanism, the different mechanisms can have different units. From 1882a5e8901b4e69cbc4f1f8f66c89a9cf13d152 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:03:42 -0500 Subject: [PATCH 07/63] Tidying indents, whitespace, comments. --- source/RMG/jing/rxnSys/Chemkin.java | 8 --- .../jing/rxnSys/CoreEdgeReactionModel.java | 19 +----- .../jing/rxnSys/ReactionModelGenerator.java | 61 +++++++------------ 3 files changed, 26 insertions(+), 62 deletions(-) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index 2b9758ea..48d27306 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -581,14 +581,6 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM //first get troe, thirdbody, and Lindemann reactions (from seed mechanism and primary kinetics) and add them to the pDepList for (Iterator iter = cerm.getReactionSet().iterator(); iter.hasNext(); ) { Reaction r = (Reaction)iter.next(); - /* - * 1Jul2009-MRH: - * Added extra set of parenthesis. Before, if the rxn was reverse but an instance of - * TROEReaction, it would also be added to the pDepList, resulting in RMG reporting - * both rxns (forward and reverse) in the chem.inp file, w/o a DUP tag. Furthermore, - * both rxns were given the same set of Arrhenius parameters. Running this in - * Chemkin-v4.1.1 resulted in an error. - */ if (r.isForward() && (r instanceof ThirdBodyReaction || r instanceof TROEReaction || r instanceof LindemannReaction)) { pDepList.add(r); } diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index c7be4ae1..be065293 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -74,11 +74,8 @@ public CoreEdgeReactionModel() { //## operation CoreEdgeReactionModel(HashSet,HashSet) public CoreEdgeReactionModel(LinkedHashSet p_reactedSpeciesSet, LinkedHashSet p_reactionSet) { initRelations(); - - core.setSpeciesSet(p_reactedSpeciesSet); addReactionSet(p_reactionSet); - //#] } @@ -100,7 +97,7 @@ public CoreEdgeReactionModel(LinkedHashSet p_reactedSpeciesSet){ } } - + public void addPrimaryKineticSet(LinkedHashSet p_reactionSet) { for (Iterator iter = p_reactionSet.iterator(); iter.hasNext(); ) { @@ -159,9 +156,6 @@ else if (rxnType == -1) { } return; - - - //#] } //## operation addReactedReaction(Reaction) @@ -186,9 +180,7 @@ public void addReactedReactionSet(LinkedHashSet p_reactedReactionSet) throws Inv } catch (InvalidReactedReactionException e) { throw new InvalidReactedReactionException(e.getMessage()); - } - - + } //#] } @@ -334,7 +326,6 @@ public void addUnreactedSpecies(Species p_species) { // ## operation addUnreactedSpecies(Species) public void addUnreactedSpeciesSet(LinkedHashSet p_species) { - //#[ operation addUnreactedSpecies(Species) Iterator speciesIter = p_species.iterator(); while (speciesIter.hasNext()){ Species species = (Species)speciesIter.next(); @@ -347,8 +338,6 @@ public void addUnreactedSpeciesSet(LinkedHashSet p_species) { getUnreactedSpeciesSet().add(species); } } - - //#] } /** @@ -575,13 +564,11 @@ public LinkedHashSet getSpeciesSet() { return getReactedSpeciesSet(); //#] } - + //## operation getUnreactedReactionSet() public LinkedHashSet getUnreactedReactionSet() { //#[ operation getUnreactedReactionSet() return getEdge().getReactionSet(); - - //#] } diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 08b69b61..133b23ef 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -52,32 +52,26 @@ //## class ReactionModelGenerator public class ReactionModelGenerator { - protected LinkedList timeStep; //## attribute timeStep - protected ReactionModel reactionModel; //gmagoon 9/24/07 - protected String workingDirectory; //## attribute workingDirectory - - // protected ReactionSystem reactionSystem; - protected LinkedList reactionSystemList; //10/24/07 gmagoon: changed from reactionSystem to reactionSystemList - - protected int paraInfor;//svp - protected boolean error;//svp - protected boolean sensitivity;//svp - protected LinkedList species;//svp - // protected InitialStatus initialStatus;//svp - protected LinkedList initialStatusList; //10/23/07 gmagoon: changed from initialStatus to initialStatusList - protected double rtol;//svp - protected static double atol; - protected PrimaryKineticLibrary primaryKineticLibrary;//9/24/07 gmagoon - protected ReactionLibrary ReactionLibrary; - protected ReactionModelEnlarger reactionModelEnlarger;//9/24/07 gmagoon - protected LinkedHashSet speciesSeed;//9/24/07 gmagoon; - protected ReactionGenerator reactionGenerator;//9/24/07 gmagoon - protected LibraryReactionGenerator lrg;// = new LibraryReactionGenerator();//9/24/07 gmagoon: moved from ReactionSystem.java;10/4/07 gmagoon: postponed initialization of lrg til later - //10/23/07 gmagoon: added additional variables + protected LinkedList timeStep; + protected ReactionModel reactionModel; + protected String workingDirectory; + protected LinkedList reactionSystemList; + protected int paraInfor; + protected boolean error; + protected boolean sensitivity; + protected LinkedList species; + protected LinkedList initialStatusList; + protected double rtol; + protected static double atol; + protected PrimaryKineticLibrary primaryKineticLibrary; + protected ReactionLibrary ReactionLibrary; + protected ReactionModelEnlarger reactionModelEnlarger; + protected LinkedHashSet speciesSeed; + protected ReactionGenerator reactionGenerator; + protected LibraryReactionGenerator lrg; protected LinkedList tempList; protected LinkedList presList; - protected LinkedList validList;//10/24/07 gmagoon: added - //10/25/07 gmagoon: moved variables from modelGeneration() + protected LinkedList validList; protected LinkedList initList = new LinkedList(); protected LinkedList beginList = new LinkedList(); protected LinkedList endList = new LinkedList(); @@ -87,17 +81,15 @@ public class ReactionModelGenerator { protected LinkedList currentPList = new LinkedList(); protected LinkedList conditionChangedList = new LinkedList(); protected LinkedList reactionChangedList = new LinkedList(); - protected int numConversions;//5/6/08 gmagoon: moved from initializeReactionSystem() to be an attribute so it can be accessed by modelGenerator() - protected String equationOfState; + protected int numConversions; + protected String equationOfState; // 24Jun2009 MRH: variable stores the first temperature encountered in the condition.txt file // This temperature is used to select the "best" kinetics from the rxn library protected static Temperature temp4BestKinetics; - // Added by AJ on July 12, 2010 protected static boolean useDiffusion; - // - protected static boolean useSolvation; + protected SeedMechanism seedMechanism = null; protected PrimaryThermoLibrary primaryThermoLibrary; protected PrimaryTransportLibrary primaryTransportLibrary; @@ -1524,7 +1516,7 @@ public void modelGeneration() { boolean conditionChanged = (Boolean)conditionChangedList.get(i); ReactionTime begin = (ReactionTime)beginList.get(i); ReactionTime end = (ReactionTime)endList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); + LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); endList.set(i,rs.solveReactionSystem(begin, end, false, reactionChanged, conditionChanged, iterationNumber-1,seedmechnonpdeprxns)); //end = reactionSystem.solveReactionSystem(begin, end, false, reactionChanged, conditionChanged, iterationNumber-1); } @@ -1535,7 +1527,7 @@ public void modelGeneration() { // we over-write the chemkin file each time, so only the LAST reaction system is saved // i.e. if you are using RATE for pdep, only the LAST pressure is used. ReactionSystem rs = (ReactionSystem)reactionSystemList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); + LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); Chemkin.writeChemkinInputFile(rs,seedmechnonpdeprxns); } //9/1/09 gmagoon: if we are using QM, output a file with the CHEMKIN name, the RMG name, the (modified) InChI, and the (modified) InChIKey @@ -3762,14 +3754,7 @@ public void initializeCoreEdgeModelWithPKL() { } } } - - - - - - return; - //#] } From 23e23ed5ad8cc8337f63dcf3ee7859ccabbe024f Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:24:22 -0500 Subject: [PATCH 08/63] Remove redundant code in addUnreactedSpeciesSet() We'd updated some console output yesterday in the wrong place, because it was duplicated. Now we use the same method twice. --- source/RMG/jing/rxnSys/CoreEdgeReactionModel.java | 9 +-------- 1 file changed, 1 insertion(+), 8 deletions(-) diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index be065293..34414691 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -329,14 +329,7 @@ public void addUnreactedSpeciesSet(LinkedHashSet p_species) { Iterator speciesIter = p_species.iterator(); while (speciesIter.hasNext()){ Species species = (Species)speciesIter.next(); - if (containsAsReactedSpecies(species)) { - // this is not a unreacted species - Logger.warning("This is a reacted species " + species.getFullName()); - Logger.warning("Can't add it into unreacted species set!"); - } - else { - getUnreactedSpeciesSet().add(species); - } + addUnreactedSpecies(species); } } From acabd18aa8e218f8d2dca426d7a8ed114ecb82a4 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:25:07 -0500 Subject: [PATCH 09/63] Prevent seed mechanism species from being pruned. --- source/RMG/jing/rxnSys/ReactionModelGenerator.java | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 133b23ef..1290ef60 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -1433,7 +1433,7 @@ public void modelGeneration() { //writeCoreSpecies(); double pt = System.currentTimeMillis(); - // Grab all species from primary kinetics / reaction libraries + // Grab all species from primary kinetics and reaction libraries and seed mechanisms // WE CANNOT PRUNE THESE SPECIES HashMap unprunableSpecies = new HashMap(); if (getPrimaryKineticLibrary() != null) { @@ -1442,6 +1442,9 @@ public void modelGeneration() { if (getReactionLibrary() != null) { unprunableSpecies.putAll(getReactionLibrary().getDictionary()); } + if (getSeedMechanism() != null) { + unprunableSpecies.putAll(getSeedMechanism().speciesSet); + } //prune the reaction model (this will only do something in the AUTO case) pruneReactionModel(unprunableSpecies); garbageCollect(); From eba55cfcfb332c07f1168ef9ae998057b5b4631b Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:26:44 -0500 Subject: [PATCH 10/63] Store seed mechanism in CoreEdgeReactionModel instance. It's the CoreEdgeReactionModel that does things like writing chemkin files, so we will need access to the seed mechanism from that context. --- source/RMG/jing/rxnSys/CoreEdgeReactionModel.java | 7 +++++++ source/RMG/jing/rxnSys/ReactionModelGenerator.java | 2 ++ 2 files changed, 9 insertions(+) diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index 34414691..fd04361c 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -51,6 +51,7 @@ public class CoreEdgeReactionModel implements ReactionModel { protected Core core; protected Edge edge; + protected SeedMechanism seed; // Constructors @@ -97,6 +98,12 @@ public CoreEdgeReactionModel(LinkedHashSet p_reactedSpeciesSet){ } } + public void setSeedMechanism(SeedMechanism p_seedMechanism) { + seed = p_seedMechanism; + } + public SeedMechanism getSeedMechanism() { + return seed; + } public void addPrimaryKineticSet(LinkedHashSet p_reactionSet) { diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 1290ef60..80207cfe 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3560,6 +3560,8 @@ public void initializeCoreEdgeModel() { Logger.info("Adding seed mechanisms to edge"); cerm.addUnreactedSpeciesSet(getSeedMechanism().getSpeciesSet()); cerm.addUnreactedReactionSet(getSeedMechanism().getReactionSet()); + // Store the seed mechanism in the CERM so that we can access it from there when writing chemkin files: + cerm.setSeedMechanism(getSeedMechanism()); } setReactionModel(cerm); From 28e1d9c88bc7452784d466301a901bda5609ff71 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:29:23 -0500 Subject: [PATCH 11/63] Chemkin species lists now use CoreAndSeedSpecies not CoreSpecies. The CoreEdgeReactionModel has new methods to getCoreAndSeedSpecies(), which can be used in place of getSpecies() for things like the chemkin thermo data, chemkin species list, and chemkin transport data. --- source/RMG/jing/rxnSys/Chemkin.java | 6 +++--- source/RMG/jing/rxnSys/CoreEdgeReactionModel.java | 11 +++++++++++ source/RMG/jing/rxnSys/ReactionModelGenerator.java | 2 +- 3 files changed, 15 insertions(+), 4 deletions(-) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index 48d27306..3603ee4c 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -650,7 +650,7 @@ public static String writeChemkinSpecies(ReactionModel p_reactionModel, SystemSn } // write species - for (Iterator iter = cerm.getSpecies(); iter.hasNext(); ) { + for (Iterator iter = cerm.getCoreAndSeedSpecies(); iter.hasNext(); ) { Species spe = (Species)iter.next(); if (spe.getChemkinName().startsWith("SPC")) result.append("\t" + spe.getChemkinName() + "\t! " + spe.getFullName() + "\n"); @@ -718,7 +718,7 @@ public static String writeChemkinThermo(ReactionModel p_reactionModel) { result.append(thermoHeader); CoreEdgeReactionModel cerm = (CoreEdgeReactionModel)p_reactionModel; - for (Iterator iter = cerm.getSpecies(); iter.hasNext(); ) { + for (Iterator iter = cerm.getCoreAndSeedSpecies(); iter.hasNext(); ) { Species spe = (Species)iter.next(); if (spe.getNasaThermoSource() != null) { @@ -914,7 +914,7 @@ public static void writeTransportFile(CoreEdgeReactionModel cerm, String filepat "He 0 10.200 2.576 0.000 0.000 0.000 !CHEMKIN-v4.1.1\n" + "N2 1 97.530 3.621 0.000 1.760 4.000 !CHEMKIN-v4.1.1\n"; - Iterator iter = cerm.getSpecies(); + Iterator iter = cerm.getCoreAndSeedSpecies(); while (iter.hasNext()){ Species spe = (Species)iter.next(); diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index fd04361c..afae07d3 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -565,6 +565,17 @@ public LinkedHashSet getSpeciesSet() { //#] } + //## operation getCoreAndSeedSpeciesSet() + public LinkedHashSet getCoreAndSeedSpeciesSet() { + LinkedHashSet speciesSet = getCore().getSpeciesSet(); + speciesSet.addAll(seed.getSpeciesSet()); + return speciesSet; + } + + //## operation getCoreAndSeedSpecies() + public Iterator getCoreAndSeedSpecies() { + return getCoreAndSeedSpeciesSet().iterator(); + } //## operation getUnreactedReactionSet() public LinkedHashSet getUnreactedReactionSet() { //#[ operation getUnreactedReactionSet() diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 80207cfe..67a51a89 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -1779,7 +1779,7 @@ private void writeDictionary(ReactionModel rm){ CoreEdgeReactionModel cerm = (CoreEdgeReactionModel)rm; //Write core species to RMG_Dictionary.txt String coreSpecies =""; - Iterator iter = cerm.getSpecies(); + Iterator iter = cerm.getCoreAndSeedSpecies(); if (Species.useInChI) { while (iter.hasNext()){ From e4bcf136e4a71a80f96bcfa1d47828a1a93e2b10 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:45:23 -0500 Subject: [PATCH 12/63] Chemkin mechanism first reports seed, then pdep, then nonpdep. Chemkin file will include: * Seed mechanism reactions * PDep from reaction libraries (Troe etc.) UNLESS duplicates a seed rxn. * PDep from FAME (UNLESS it duplicates a seed or pdep-from-reaction-library) * NonPdep from RMG (UNLESS it duplicates a seed reaction) --- source/RMG/jing/rxnSys/Chemkin.java | 70 ++++++++++++++++++++--------- 1 file changed, 48 insertions(+), 22 deletions(-) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index 3603ee4c..c126ff9f 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -573,45 +573,70 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM bufferedWriter.write("REACTIONS\t" + reactionHeader); + LinkedList seedList = new LinkedList(); LinkedList pDepList = new LinkedList(); LinkedList nonPDepList = new LinkedList(); LinkedList duplicates = new LinkedList(); CoreEdgeReactionModel cerm = (CoreEdgeReactionModel)p_reactionModel; - //first get troe, thirdbody, and Lindemann reactions (from seed mechanism and primary kinetics) and add them to the pDepList - for (Iterator iter = cerm.getReactionSet().iterator(); iter.hasNext(); ) { - Reaction r = (Reaction)iter.next(); - if (r.isForward() && (r instanceof ThirdBodyReaction || r instanceof TROEReaction || r instanceof LindemannReaction)) { - pDepList.add(r); - } - } - - // then get reactions from pressure-dependent networks and add them to pDepList + + // First, get all the seed mechanism reactions into the seedList. + for (Iterator iter = cerm.getSeedMechanism().getReactionSet().iterator(); iter.hasNext(); ) { + Reaction r = (Reaction)iter.next(); + if (r.isForward()) { + seedList.add(r); + } + } + + // Then get troe, thirdbody, and Lindemann reactions (from primary reaction library) and add them to the pDepList + // UNLESS they are already in the seed mechanism. + for (Iterator iter = cerm.getReactionSet().iterator(); iter.hasNext(); ) { + Reaction r = (Reaction)iter.next(); + if (!r.isForward()) continue; + if (seedList.contains(r)) continue; + // NB. the following is an if TRUE: + if (r instanceof ThirdBodyReaction || r instanceof TROEReaction || r instanceof LindemannReaction) { + pDepList.add(r); + } + } + + // Then get reactions from pressure-dependent networks and add them to pDepList for (Iterator iter = PDepNetwork.getNetworks().iterator(); iter.hasNext(); ) { PDepNetwork pdn = (PDepNetwork)iter.next(); for (ListIterator pdniter = pdn.getNetReactions().listIterator(); pdniter.hasNext();) { PDepReaction rxn = (PDepReaction) pdniter.next(); if (cerm.categorizeReaction(rxn) != 1) continue; - //check if this reaction is not already in the list and also check if this reaction has a reverse reaction - // which is already present in the list. if (rxn.getReverseReaction() == null) rxn.generateReverseReaction(); - - if (!rxn.reactantEqualsProduct() && !pDepList.contains(rxn) && !pDepList.contains(rxn.getReverseReaction()) && - !nonpdep_from_seed.contains(rxn) && !nonpdep_from_seed.contains(rxn.getReverseReaction())) { - pDepList.add(rxn); - } + // Check if this reaction is already in the list + // and also check if this reaction has a reverse reaction which is already present in the list. + // If any of these are true, skip this reaction and continue to the next one. + if (rxn.reactantEqualsProduct()) continue; + if (pDepList.contains(rxn) || pDepList.contains(rxn.getReverseReaction())) continue; + if (seedList.contains(rxn) || seedList.contains(rxn.getReverseReaction())) continue; + if (nonpdep_from_seed.contains(rxn) || nonpdep_from_seed.contains(rxn.getReverseReaction())) continue; + + // Made it through all the tests. + pDepList.add(rxn); } } - + // Then add all non-pdep, non-seed, reactions to the nonPDepList for (Iterator iter = p_reactionModel.getReactionSet().iterator(); iter.hasNext(); ) { - Reaction r = (Reaction)iter.next(); - if (r.isForward() && !(r instanceof ThirdBodyReaction) && !(r instanceof TROEReaction) && !(r instanceof LindemannReaction)) { - nonPDepList.add(r); - } + Reaction r = (Reaction)iter.next(); + if (!r.isForward()) continue; + if (seedList.contains(r)) continue; + if (r instanceof ThirdBodyReaction || r instanceof TROEReaction || r instanceof LindemannReaction) continue; + // Made it through all the tests. + nonPDepList.add(r); } - // First report pressure dependent reactions + + // First report seed mechanism reactions + for (Iterator iter = seedList.iterator(); iter.hasNext();){ + Reaction r = (Reaction)iter.next(); + bufferedWriter.write(r.toChemkinString(p_beginStatus.getTemperature(),p_beginStatus.getPressure())+"\n"); + } + // Then report pressure dependent reactions for (Iterator iter = pDepList.iterator(); iter.hasNext();){ Reaction r = (Reaction)iter.next(); // 6Jul2009-MRH: @@ -625,6 +650,7 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM bufferedWriter.write(r.toChemkinString(p_beginStatus.getTemperature(),p_beginStatus.getPressure())+"\n"); } // Third, report duplicate reactions + // ...but the duplicates list is empty because nothing has touched it since it was made. for (Iterator iter = duplicates.iterator(); iter.hasNext();){ Reaction r = (Reaction)iter.next(); bufferedWriter.write(r.toChemkinString(p_beginStatus.getTemperature(),p_beginStatus.getPressure())+"\n\tDUP\n"); From 5fa0ffa077fe9af0138cb26355eab4ed1ea1e2e1 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 16:47:12 -0500 Subject: [PATCH 13/63] Added/tweaked Logger output. --- source/RMG/jing/rxnSys/ReactionModelGenerator.java | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 67a51a89..ca6b0705 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3579,16 +3579,17 @@ public void initializeCoreEdgeModel() { LinkedHashSet tempnewReactionSet = getLibraryReactionGenerator().react(allInitialCoreSpecies); if(tempnewReactionSet.isEmpty()){ - Logger.info("No reactions found from Reaction Library"); + Logger.info("No reactions of initial core species found in Reaction Library"); } else { - Logger.info("Reactions found from Reaction Library:"); + Logger.info("Reactions of initial core species found in Reaction Library:"); Logger.info(tempnewReactionSet.toString()); } // Adds Reactions Found in Library Reaction Generator to Reaction Set reactionSet_withdup.addAll(tempnewReactionSet); // Generates Reaction from the Reaction Generator and adds them to Reaction Set + Logger.info("Generating reactions of initial core species using reaction families:"); for (Iterator iter = speciesSeed.iterator(); iter.hasNext(); ) { Species spec = (Species) iter.next(); reactionSet_withdup.addAll(getReactionGenerator().react(allInitialCoreSpecies, spec,"All")); From a963df315b2262b912e1ab8410c18f3aeb48cde4 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 18:27:14 -0500 Subject: [PATCH 14/63] Revert "BUG FIX: P-dep rxns in Seed Mechanisms listed in reactions.txt file" Because the seed mechanism is dealt with differently now, this fix needs to be done differently. First I'm reverting the fix, then I'll re-fix it. This reverts commit 62d1a55f5f42073901a0011fda1d8990de8e1c91 and commit 99cda1cbbe3833fe30c1abd82d0168613adab9f1 Conflicts (because of other changes since the fix was introduced): source/RMG/jing/rxnSys/Chemkin.java source/RMG/jing/rxnSys/ReactionModelGenerator.java source/RMG/jing/rxnSys/ReactionSystem.java --- source/RMG/jing/rxnSys/Chemkin.java | 17 ++++++------ source/RMG/jing/rxnSys/DynamicSimulator.java | 2 +- source/RMG/jing/rxnSys/JDAS.java | 12 +++------ source/RMG/jing/rxnSys/JDASPK.java | 8 +++--- source/RMG/jing/rxnSys/JDASSL.java | 4 +-- .../jing/rxnSys/ReactionModelGenerator.java | 26 +++++-------------- source/RMG/jing/rxnSys/ReactionSystem.java | 12 ++++----- 7 files changed, 31 insertions(+), 50 deletions(-) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index c126ff9f..ba3729b1 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -415,9 +415,9 @@ public void runReactor() { } //## operation solve(boolean,ReactionModel,boolean,SystemSnapshot,ReactionTime,ReactionTime,boolean) - public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, final ReactionTime p_beginTime, ReactionTime p_endTime, boolean p_conditionChanged, LinkedHashSet nonpdep_from_seed) { + public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, final ReactionTime p_beginTime, ReactionTime p_endTime, boolean p_conditionChanged) { //#[ operation solve(boolean,ReactionModel,boolean,SystemSnapshot,ReactionTime,ReactionTime,boolean) - writeChemkinInputFile(p_reactionModel, p_beginStatus, nonpdep_from_seed); + writeChemkinInputFile(p_reactionModel, p_beginStatus); runChemkin(); checkChemkinMessage(); @@ -461,7 +461,7 @@ public static String writeChemkinElement() { } //## operation writeChemkinInputFile(ReactionModel,SystemSnapshot) - public static void writeChemkinInputFile(final ReactionModel p_reactionModel, SystemSnapshot p_beginStatus, LinkedHashSet nonpdep_from_seed) { + public static void writeChemkinInputFile(final ReactionModel p_reactionModel, SystemSnapshot p_beginStatus) { //String dir = System.getProperty("RMG.workingDirectory"); //if (!dir.endsWith("/")) dir += "/"; @@ -485,7 +485,7 @@ public static void writeChemkinInputFile(final ReactionModel p_reactionModel, Sy bufferedWriter.write(writeChemkinElement()); bufferedWriter.write(writeChemkinSpecies(p_reactionModel, p_beginStatus)); bufferedWriter.write(writeChemkinThermo(p_reactionModel)); - bufferedWriter = writeChemkinPdepReactions(p_reactionModel, p_beginStatus,bufferedWriter,nonpdep_from_seed); + bufferedWriter = writeChemkinPdepReactions(p_reactionModel, p_beginStatus,bufferedWriter); } catch (FileNotFoundException ex) { Logger.logStackTrace(ex); } catch (IOException ex) { @@ -542,14 +542,14 @@ public static void writeChemkinInputFile(final ReactionModel p_reactionModel, Sy } - public static void writeChemkinInputFile(ReactionSystem rs, LinkedHashSet nonpdep_from_seed) { + public static void writeChemkinInputFile(ReactionSystem rs) { // call the above writeChemkinInputFile method, with the appropriate parameters - writeChemkinInputFile(rs.reactionModel, rs.initialStatus, nonpdep_from_seed); + writeChemkinInputFile(rs.reactionModel, rs.initialStatus); } //## operation writeChemkinPdepReactions(ReactionModel, SystemSnapshot) - public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionModel, SystemSnapshot p_beginStatus, BufferedWriter bufferedWriter, LinkedHashSet nonpdep_from_seed) throws IOException { + public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionModel, SystemSnapshot p_beginStatus, BufferedWriter bufferedWriter) throws IOException { /* Writes all reactions, not just the P-dep ones. Returns the result as a string. @@ -615,7 +615,6 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM if (rxn.reactantEqualsProduct()) continue; if (pDepList.contains(rxn) || pDepList.contains(rxn.getReverseReaction())) continue; if (seedList.contains(rxn) || seedList.contains(rxn.getReverseReaction())) continue; - if (nonpdep_from_seed.contains(rxn) || nonpdep_from_seed.contains(rxn.getReverseReaction())) continue; // Made it through all the tests. pDepList.add(rxn); @@ -913,7 +912,7 @@ public void setRtol(double p_rtol) { } -public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged, TerminationTester tt, int iternum, LinkedHashSet nonpdep_from_seed) { +public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged, TerminationTester tt, int iternum) { //writeChemkinInputFile(p_reactionModel, p_beginStatus); diff --git a/source/RMG/jing/rxnSys/DynamicSimulator.java b/source/RMG/jing/rxnSys/DynamicSimulator.java index fd2dbc63..73d622af 100644 --- a/source/RMG/jing/rxnSys/DynamicSimulator.java +++ b/source/RMG/jing/rxnSys/DynamicSimulator.java @@ -47,7 +47,7 @@ public interface DynamicSimulator { //void clean(); //## operation solve(boolean,ReactionModel,boolean,SystemSnapshot,ReactionTime,ReactionTime,Temperature,Pressure,boolean) - SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure,boolean p_conditionChanged, TerminationTester tt, int p_iterationNum, LinkedHashSet nonpdep_from_seed); + SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure,boolean p_conditionChanged, TerminationTester tt, int p_iterationNum); void addConversion(double [] p_conversion, int p_numConversiosn); double[] getConversion(); diff --git a/source/RMG/jing/rxnSys/JDAS.java b/source/RMG/jing/rxnSys/JDAS.java index 25759b3c..a6b93018 100644 --- a/source/RMG/jing/rxnSys/JDAS.java +++ b/source/RMG/jing/rxnSys/JDAS.java @@ -143,8 +143,7 @@ public double[] getConversion() { } public StringBuilder generatePDepODEReactionList(ReactionModel p_reactionModel, - SystemSnapshot p_beginStatus, Temperature p_temperature, Pressure p_pressure, - LinkedHashSet nonpdep_from_seed) { + SystemSnapshot p_beginStatus, Temperature p_temperature, Pressure p_pressure) { StringBuilder rString = new StringBuilder(); StringBuilder arrayString = new StringBuilder(); @@ -156,7 +155,7 @@ public StringBuilder generatePDepODEReactionList(ReactionModel p_reactionModel, LinkedList nonPDepList = new LinkedList(); LinkedList pDepList = new LinkedList(); - generatePDepReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure, nonPDepList, pDepList, nonpdep_from_seed); + generatePDepReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure, nonPDepList, pDepList); int size = nonPDepList.size() + pDepList.size() + duplicates.size(); @@ -261,7 +260,7 @@ public StringBuilder generatePDepODEReactionList(ReactionModel p_reactionModel, public void generatePDepReactionList(ReactionModel p_reactionModel, SystemSnapshot p_beginStatus, Temperature p_temperature, Pressure p_pressure, - LinkedList nonPDepList, LinkedList pDepList, LinkedHashSet nonpdep_from_seed) { + LinkedList nonPDepList, LinkedList pDepList) { CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel; @@ -276,10 +275,7 @@ public void generatePDepReactionList(ReactionModel p_reactionModel, rxn.generateReverseReaction(); } - if (!rxn.reactantEqualsProduct() && !troeList.contains(rxn) && !troeList.contains(rxn.getReverseReaction()) && - !thirdBodyList.contains(rxn) && !thirdBodyList.contains(rxn.getReverseReaction()) && - !lindemannList.contains(rxn) && !lindemannList.contains(rxn.getReverseReaction()) && - !nonpdep_from_seed.contains(rxn) && !nonpdep_from_seed.contains(rxn.getReverseReaction())) { + if (!rxn.reactantEqualsProduct() && !troeList.contains(rxn) && !troeList.contains(rxn.getReverseReaction()) && !thirdBodyList.contains(rxn) && !thirdBodyList.contains(rxn.getReverseReaction()) && !lindemannList.contains(rxn) && !lindemannList.contains(rxn.getReverseReaction())) { if (!pDepList.contains(rxn) && !pDepList.contains(rxn.getReverseReaction())) { pDepList.add(rxn); } else if (pDepList.contains(rxn) && !pDepList.contains(rxn.getReverseReaction())) { diff --git a/source/RMG/jing/rxnSys/JDASPK.java b/source/RMG/jing/rxnSys/JDASPK.java index dab2e328..74cab186 100644 --- a/source/RMG/jing/rxnSys/JDASPK.java +++ b/source/RMG/jing/rxnSys/JDASPK.java @@ -98,7 +98,7 @@ public JDASPK(double p_rtol, double p_atol, int p_parameterInfor, InitialStatus } //## operation solve(boolean,ReactionModel,boolean,SystemSnapshot,ReactionTime,ReactionTime,Temperature,Pressure,boolean) - public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged,TerminationTester tt, int p_iterationNum, LinkedHashSet nonpdep_from_seed) { + public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged,TerminationTester tt, int p_iterationNum) { // set up the input file setupInputFile(); //outputString = new StringBuilder(); @@ -141,7 +141,7 @@ public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionMo //rString is a combination of a integer and a real array //real array format: rate, A, n, Ea, Keq //int array format : nReac, nProd, r1, r2, r3, p1, p2, p3, HASrev(T=1 or F=0) - rString = generatePDepODEReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure, nonpdep_from_seed); + rString = generatePDepODEReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure); nParameter = 0; if (parameterInfor != 0) { @@ -467,7 +467,7 @@ public int readOutputFile(String path) { return 1; } - public LinkedList solveSEN(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged,TerminationTester tt, LinkedHashSet nonpdep_from_seed) { + public LinkedList solveSEN(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged,TerminationTester tt) { setupInputFile(); // outputString = new StringBuilder(); Iterator spe_iter = p_reactionModel.getSpecies(); @@ -508,7 +508,7 @@ public LinkedList solveSEN(boolean p_initialization, ReactionModel p_reactionMod //rString is a combination of a integer and a real array //real array format: rate, A, n, Ea, Keq //int array format : nReac, nProd, r1, r2, r3, p1, p2, p3, HASrev(T=1 or F=0) - rString = generatePDepODEReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure, nonpdep_from_seed); + rString = generatePDepODEReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure); nParameter = 0; if (parameterInfor != 0) { diff --git a/source/RMG/jing/rxnSys/JDASSL.java b/source/RMG/jing/rxnSys/JDASSL.java index c5787e58..314ecd08 100644 --- a/source/RMG/jing/rxnSys/JDASSL.java +++ b/source/RMG/jing/rxnSys/JDASSL.java @@ -101,7 +101,7 @@ public JDASSL(double p_rtol, double p_atol, int p_parameterInfor, }*/ //## operation solve(boolean,ReactionModel,boolean,SystemSnapshot,ReactionTime,ReactionTime,Temperature,Pressure,boolean) - public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged, TerminationTester tt, int p_iterationNum, LinkedHashSet nonpdep_from_seed) { + public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionModel, boolean p_reactionChanged, SystemSnapshot p_beginStatus, ReactionTime p_beginTime, ReactionTime p_endTime, Temperature p_temperature, Pressure p_pressure, boolean p_conditionChanged, TerminationTester tt, int p_iterationNum) { // set up the input file setupInputFile(); @@ -158,7 +158,7 @@ public SystemSnapshot solve(boolean p_initialization, ReactionModel p_reactionMo //rString is a combination of a integer and a real array //real array format: rate, A, n, Ea, Keq //int array format : nReac, nProd, r1, r2, r3, p1, p2, p3, rev(=1 or -1) - rString = generatePDepODEReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure,nonpdep_from_seed); + rString = generatePDepODEReactionList(p_reactionModel, p_beginStatus, p_temperature, p_pressure); initializeWorkSpace(); initializeConcentrations(p_beginStatus, p_reactionModel, p_beginTime, p_endTime, initialSpecies); diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index ca6b0705..6b540540 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -1384,9 +1384,8 @@ public void modelGeneration() { ReactionSystem rs = (ReactionSystem)reactionSystemList.get(i); ReactionTime begin = (ReactionTime)beginList.get(i); ReactionTime end = (ReactionTime)endList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); - endList.set(i,rs.solveReactionSystem(begin, end, true, true, true, iterationNumber-1,seedmechnonpdeprxns)); - Chemkin.writeChemkinInputFile(rs, seedmechnonpdeprxns); + endList.set(i,rs.solveReactionSystem(begin, end, true, true, true, iterationNumber-1)); + Chemkin.writeChemkinInputFile(rs); boolean terminated = rs.isReactionTerminated(); terminatedList.add(terminated); if(!terminated) @@ -1519,8 +1518,7 @@ public void modelGeneration() { boolean conditionChanged = (Boolean)conditionChangedList.get(i); ReactionTime begin = (ReactionTime)beginList.get(i); ReactionTime end = (ReactionTime)endList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); - endList.set(i,rs.solveReactionSystem(begin, end, false, reactionChanged, conditionChanged, iterationNumber-1,seedmechnonpdeprxns)); + endList.set(i,rs.solveReactionSystem(begin, end, false, reactionChanged, conditionChanged, iterationNumber-1)); //end = reactionSystem.solveReactionSystem(begin, end, false, reactionChanged, conditionChanged, iterationNumber-1); } solverMin = solverMin + (System.currentTimeMillis()-startTime)/1000/60; @@ -1530,8 +1528,7 @@ public void modelGeneration() { // we over-write the chemkin file each time, so only the LAST reaction system is saved // i.e. if you are using RATE for pdep, only the LAST pressure is used. ReactionSystem rs = (ReactionSystem)reactionSystemList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); - Chemkin.writeChemkinInputFile(rs,seedmechnonpdeprxns); + Chemkin.writeChemkinInputFile(rs); } //9/1/09 gmagoon: if we are using QM, output a file with the CHEMKIN name, the RMG name, the (modified) InChI, and the (modified) InChIKey if (ChemGraph.useQM){ @@ -1650,8 +1647,7 @@ public void modelGeneration() { boolean conditionChanged = (Boolean)conditionChangedList.get(i); ReactionTime begin = (ReactionTime)beginList.get(i); ReactionTime end = (ReactionTime)endList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); - endList.set(i,rs.solveReactionSystem(begin, end, false, reactionChanged, false, iterationNumber-1,seedmechnonpdeprxns)); + endList.set(i,rs.solveReactionSystem(begin, end, false, reactionChanged, false, iterationNumber-1)); // end = reactionSystem.solveReactionSystem(begin, end, false, reactionChanged, false, iterationNumber-1); } solverMin = solverMin + (System.currentTimeMillis()-startTime)/1000/60; @@ -1729,8 +1725,7 @@ public void modelGeneration() { //terminated = false; ReactionTime begin = (ReactionTime)beginList.get(i); ReactionTime end = (ReactionTime)endList.get(i); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); - rs.solveReactionSystemwithSEN(begin, end, true, false, false, seedmechnonpdeprxns); + rs.solveReactionSystemwithSEN(begin, end, true, false, false); //reactionSystem.solveReactionSystemwithSEN(begin, end, true, false, false); } @@ -1739,8 +1734,7 @@ public void modelGeneration() { // All of the reaction systems are the same, so just write the chemkin // file for the first reaction system ReactionSystem rs = (ReactionSystem)reactionSystemList.get(0); - LinkedHashSet seedmechnonpdeprxns = extractSeedMechRxnsIfTheyExist(); - Chemkin.writeChemkinInputFile(getReactionModel(),rs.getPresentStatus(),seedmechnonpdeprxns); + Chemkin.writeChemkinInputFile(getReactionModel(),rs.getPresentStatus()); //9/1/09 gmagoon: if we are using QM, output a file with the CHEMKIN name, the RMG name, the (modified) InChI, and the (modified) InChIKey if (ChemGraph.useQM){ @@ -5177,12 +5171,6 @@ public boolean areTheNumberOfConcentrationsConsistent(int number) { } return true; } - - public LinkedHashSet extractSeedMechRxnsIfTheyExist() { - LinkedHashSet seedmechnonpdeprxns = new LinkedHashSet(); - if (seedMechanism != null) seedmechnonpdeprxns = seedMechanism.getReactionSet(); - return seedmechnonpdeprxns; - } } /********************************************************************* File Path : RMG\RMG\jing\rxnSys\ReactionModelGenerator.java diff --git a/source/RMG/jing/rxnSys/ReactionSystem.java b/source/RMG/jing/rxnSys/ReactionSystem.java index 9cc8f7fd..569101a9 100644 --- a/source/RMG/jing/rxnSys/ReactionSystem.java +++ b/source/RMG/jing/rxnSys/ReactionSystem.java @@ -1480,7 +1480,7 @@ public void reduceModel() { //## operation solveReactionSystem(ReactionTime,ReactionTime,boolean,boolean,boolean) //9/24/07 gmagoon: added p_reactionModel as parameter; subsequently removed - public ReactionTime solveReactionSystem(ReactionTime p_beginTime, ReactionTime p_endTime, boolean p_initialization, boolean p_reactionChanged, boolean p_conditionChanged, int iterationNum, LinkedHashSet nonpdep_from_seed) { + public ReactionTime solveReactionSystem(ReactionTime p_beginTime, ReactionTime p_endTime, boolean p_initialization, boolean p_reactionChanged, boolean p_conditionChanged, int iterationNum) { //#[ operation solveReactionSystem(ReactionTime,ReactionTime,boolean,boolean,boolean) Temperature t = getTemperatureModel().getTemperature(p_beginTime); @@ -1500,16 +1500,14 @@ public ReactionTime solveReactionSystem(ReactionTime p_beginTime, ReactionTime p if (!beginStatus.getTime().equals(p_beginTime)) throw new InvalidBeginStatusException(); Logger.info(""); Logger.info("Solving reaction system..."); - SystemSnapshot present = getDynamicSimulator().solve(p_initialization, getReactionModel(), p_reactionChanged, beginStatus, p_beginTime, p_endTime,t,p, p_conditionChanged, finishController.terminationTester, iterationNum, nonpdep_from_seed); - - appendUnreactedSpeciesStatus(present, t); - + SystemSnapshot present = getDynamicSimulator().solve(p_initialization, getReactionModel(), p_reactionChanged, beginStatus, p_beginTime, p_endTime,t,p, p_conditionChanged, finishController.terminationTester, iterationNum); + appendUnreactedSpeciesStatus(present, t); systemSnapshot.add(present); return present.time; //#] } - public void solveReactionSystemwithSEN(ReactionTime p_beginTime, ReactionTime p_endTime, boolean p_initialization, boolean p_reactionChanged, boolean p_conditionChanged, LinkedHashSet nonpdep_from_seed) { + public void solveReactionSystemwithSEN(ReactionTime p_beginTime, ReactionTime p_endTime, boolean p_initialization, boolean p_reactionChanged, boolean p_conditionChanged) { Temperature t = getTemperatureModel().getTemperature(p_beginTime); Pressure p = getPressureModel().getPressure(p_beginTime); @@ -1527,7 +1525,7 @@ public void solveReactionSystemwithSEN(ReactionTime p_beginTime, ReactionTime p_ if (!beginStatus.getTime().equals(p_beginTime)) throw new InvalidBeginStatusException(); Logger.info(""); Logger.info("Solving reaction system..."); - LinkedList sS = ((JDASPK)getDynamicSimulator()).solveSEN(p_initialization, getReactionModel(), p_reactionChanged, beginStatus, p_beginTime, p_endTime,t,p, p_conditionChanged, finishController.terminationTester, nonpdep_from_seed); + LinkedList sS = ((JDASPK)getDynamicSimulator()).solveSEN(p_initialization, getReactionModel(), p_reactionChanged, beginStatus, p_beginTime, p_endTime,t,p, p_conditionChanged, finishController.terminationTester); for (int i=0; i< sS.size(); i++){ systemSnapshot.add(sS.get(i)); From 5f5ada96f2f9f549df68da81521800ff542782e1 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 2 Mar 2011 18:44:38 -0500 Subject: [PATCH 15/63] If pdep network reaction is in a seed mechanism, exclude it from the ODE solve. If a reaction is in a seed mechanism, be it with pressure dependence or otherwise, then it is removed from any PDep networks before they are sent to the ODE solver. Similar filtering is in place for printing CHEMKIN files. This sort of re-implements 62d1a55f5f42073901a0011fda1d8990de8e1c91. --- source/RMG/jing/rxnSys/JDAS.java | 34 +++++++++++++++++++------------- 1 file changed, 20 insertions(+), 14 deletions(-) diff --git a/source/RMG/jing/rxnSys/JDAS.java b/source/RMG/jing/rxnSys/JDAS.java index a6b93018..1c6b3ebd 100644 --- a/source/RMG/jing/rxnSys/JDAS.java +++ b/source/RMG/jing/rxnSys/JDAS.java @@ -263,31 +263,37 @@ public void generatePDepReactionList(ReactionModel p_reactionModel, LinkedList nonPDepList, LinkedList pDepList) { CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel; + LinkedHashSet seedList = cerm.getSeedMechanism().getReactionSet(); for (Iterator iter = PDepNetwork.getCoreReactions(cerm).iterator(); iter.hasNext();) { PDepReaction rxn = (PDepReaction) iter.next(); if (cerm.categorizeReaction(rxn) != 1) { continue; } - //check if this reaction is not already in the list and also check if this reaction has a reverse reaction - // which is already present in the list. + if (rxn.getReverseReaction() == null) { rxn.generateReverseReaction(); } - - if (!rxn.reactantEqualsProduct() && !troeList.contains(rxn) && !troeList.contains(rxn.getReverseReaction()) && !thirdBodyList.contains(rxn) && !thirdBodyList.contains(rxn.getReverseReaction()) && !lindemannList.contains(rxn) && !lindemannList.contains(rxn.getReverseReaction())) { - if (!pDepList.contains(rxn) && !pDepList.contains(rxn.getReverseReaction())) { + Reaction reverse = rxn.getReverseReaction(); + + // check if this reaction is already in the list and also + // check if this reaction has a reverse reaction which is already present in the list. + if (rxn.reactantEqualsProduct()) continue; + if (troeList.contains(rxn) || troeList.contains(reverse)) continue; + if (thirdBodyList.contains(rxn) || thirdBodyList.contains(reverse)) continue; + if (lindemannList.contains(rxn) || lindemannList.contains(reverse)) continue; + if (seedList.contains(rxn) || seedList.contains(reverse)) continue; // exclude rxns already in seed mechanism + + if (!pDepList.contains(rxn) && !pDepList.contains(reverse)) { + pDepList.add(rxn); + } else if (pDepList.contains(rxn) && !pDepList.contains(reverse)) { + continue; + } else if (!pDepList.contains(rxn) && pDepList.contains(reverse)) { + Temperature T = new Temperature(298, "K"); + if (rxn.calculateKeq(T) > 0.999) { + pDepList.remove(reverse); pDepList.add(rxn); - } else if (pDepList.contains(rxn) && !pDepList.contains(rxn.getReverseReaction())) { - continue; - } else if (!pDepList.contains(rxn) && pDepList.contains(rxn.getReverseReaction())) { - Temperature T = new Temperature(298, "K"); - if (rxn.calculateKeq(T) > 0.999) { - pDepList.remove(rxn.getReverseReaction()); - pDepList.add(rxn); - } } - } } From bfc03a137efd2c2ca03b7e5173c7a23458a25d85 Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 3 Mar 2011 12:35:42 -0500 Subject: [PATCH 16/63] No longer store the PDep paths in the Species object. This doesn't appear to be used. --- source/RMG/jing/chem/Species.java | 15 +-------------- .../RMG/jing/rxn/TemplateReactionGenerator.java | 4 ---- 2 files changed, 1 insertion(+), 18 deletions(-) diff --git a/source/RMG/jing/chem/Species.java b/source/RMG/jing/chem/Species.java index 6bb64fd7..8158066a 100644 --- a/source/RMG/jing/chem/Species.java +++ b/source/RMG/jing/chem/Species.java @@ -96,9 +96,7 @@ public class Species { // Flag which specifies whether to generate InChIs public static boolean useInChI = false; public static boolean useSolvation = false; - - protected HashSet paths; - + // Constructors //## operation Species() @@ -1921,17 +1919,6 @@ public void setConstantConcentration(boolean hasconstantconcentration){ constantConcentration = hasconstantconcentration; } - public void addPdepPaths(HashSet pdepReactionSet) { - - if (paths == null) - paths = pdepReactionSet; - else - paths.addAll(pdepReactionSet); - } - - public HashSet getPdepPaths(){ - return paths; - } public static void setAddID(boolean p_addID){ addID = p_addID; } diff --git a/source/RMG/jing/rxn/TemplateReactionGenerator.java b/source/RMG/jing/rxn/TemplateReactionGenerator.java index ba26f398..b8393ca8 100644 --- a/source/RMG/jing/rxn/TemplateReactionGenerator.java +++ b/source/RMG/jing/rxn/TemplateReactionGenerator.java @@ -118,8 +118,6 @@ public LinkedHashSet react(LinkedHashSet p_speciesSet, Species newCoreSpecies, S String longestTemplate = ""; StringBuffer HAbs = new StringBuffer();//"H_Abstraction"); - HashSet pdepReactionSet = new HashSet(); - // add here the algorithm to generate reaction // loop over all the reaction template to find any possible match between the species seed set and the reaction template library Iterator template_iter = reactionTemplateLibrary.getReactionTemplate(); @@ -241,8 +239,6 @@ else if (current_template.hasTwoReactants()) { } } } - - newCoreSpecies.addPdepPaths(pdepReactionSet); Global.enlargerInfo.append(newCoreSpecies.getChemkinName() + "\t" + singleReaction + "\t" + doubleReaction + "\t" + longestTime +"\t" + longestTemplate + "\t" + HAbs.toString() + "\n"); From 2e45880a53e7cdc7eab665de419220fe55ed99b9 Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 3 Mar 2011 12:35:57 -0500 Subject: [PATCH 17/63] Whitespace, indenting, comments --- .../jing/rxn/TemplateReactionGenerator.java | 15 +++------------ .../RMG/jing/rxnSys/CoreEdgeReactionModel.java | 18 +++++++++++------- source/RMG/jing/rxnSys/RateBasedPDepRME.java | 4 ++-- 3 files changed, 16 insertions(+), 21 deletions(-) diff --git a/source/RMG/jing/rxn/TemplateReactionGenerator.java b/source/RMG/jing/rxn/TemplateReactionGenerator.java index b8393ca8..41450d6e 100644 --- a/source/RMG/jing/rxn/TemplateReactionGenerator.java +++ b/source/RMG/jing/rxn/TemplateReactionGenerator.java @@ -124,12 +124,7 @@ public LinkedHashSet react(LinkedHashSet p_speciesSet, Species newCoreSpecies, S while (template_iter.hasNext()) { ReactionTemplate current_template = (ReactionTemplate)template_iter.next(); if (specificRxnFamily.equals("All") || specificRxnFamily.equals(current_template.name)) { - /* - * Added by MRH on 12-Jun-2009 - * Display more information to the user: - * This println command informs the user which rxn family template - * the new core species is reacting against - */ + Logger.verbose("Reacting " + newCoreSpecies.getChemkinName() + " with the core: " + current_template.name); // the reaction template has only one reactant, we only need to loop over the whole species seed set to find a match @@ -143,8 +138,7 @@ public LinkedHashSet react(LinkedHashSet p_speciesSet, Species newCoreSpecies, S } // the reaction template has two reactants, we need to check all the possible combination of two species - - + else if (current_template.hasTwoReactants()) { // LinkedHashSet current_reactions = new LinkedHashSet(); StructureTemplate structTemp = current_template.structureTemplate; @@ -252,10 +246,7 @@ else if (current_template.hasTwoReactants()) { // Global.RT_reactTwoReactants += t; return reaction_set; - - - - //#] + } public ChemGraph generateCGcopyIfNecessary(ChemGraph cg1, ChemGraph cg2) { diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index afae07d3..f707c84b 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -351,17 +351,21 @@ protected int categorizeReaction(Reaction p_reaction) { /** Requires: the reactionSpecies set and unreactedSpecies set has been defined properly. - Effects: according to the reaction's reactants and products, categorize the pass-in reaction as reacted reaction (return 1), or unreacted reaction(return -1), or reaction not in the model (return 0). + Effects: according to the reaction's reactants and products, categorize the pass-in reaction as + * reacted reaction (return 1) all reactants and products in core. + * unreacted reaction(return -1) a product is on the edge + * reaction not in the model (return 0) a reactant is not in the core Modifies: - */ + if products are not in model, it adds them to the edge (unreacted species). + */ //## operation categorizeReaction(Reaction) public int categorizeReaction(Structure p_structure) { //#[ operation categorizeReaction(Reaction) - if (p_structure == null) throw new NullPointerException(); - - if (!reactantsInCoreQ(p_structure)){ - return 0; - } + if (p_structure == null) throw new NullPointerException(); + + if (!reactantsInCoreQ(p_structure)){ + return 0; + } int type = 1; Iterator iter = p_structure.getProducts(); diff --git a/source/RMG/jing/rxnSys/RateBasedPDepRME.java b/source/RMG/jing/rxnSys/RateBasedPDepRME.java index 199e97d8..bad5ff4f 100644 --- a/source/RMG/jing/rxnSys/RateBasedPDepRME.java +++ b/source/RMG/jing/rxnSys/RateBasedPDepRME.java @@ -329,8 +329,8 @@ public void addSpeciesToCore(Species maxSpecies, CoreEdgeReactionModel cerm, Rea Reaction r = (Reaction) rxnIter.next(); if (r.getReactantNumber() > 1 && r.getProductNumber() > 1) cerm.addReaction(r); - else { - cerm.categorizeReaction(r.getStructure()); + else { // this reaction is pressure-dependent. + cerm.categorizeReaction(r.getStructure()); // ensure all products are in model edge. PDepNetwork.addReactionToNetworks(r); } } From 0f824bab378395300060b20ec7b5f192a949c962 Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 3 Mar 2011 13:26:46 -0500 Subject: [PATCH 18/63] Bugfix: Don't accidentally add Seed species to Core Species set. In getCoreAndSeedSpeciesSet(), instead of making a new LinkedHashSet contaiting both the Core and the Seed species, I was modifying the Core set (adding the Seed species to it) and returning that. Oops! --- source/RMG/jing/rxnSys/CoreEdgeReactionModel.java | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index f707c84b..132a8334 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -571,7 +571,8 @@ public LinkedHashSet getSpeciesSet() { //## operation getCoreAndSeedSpeciesSet() public LinkedHashSet getCoreAndSeedSpeciesSet() { - LinkedHashSet speciesSet = getCore().getSpeciesSet(); + LinkedHashSet speciesSet = new LinkedHashSet(); + speciesSet.addAll(getCore().getSpeciesSet()); speciesSet.addAll(seed.getSpeciesSet()); return speciesSet; } From 46f0d223708b9c2ac55f3f865b801d3607f865dc Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 3 Mar 2011 13:52:44 -0500 Subject: [PATCH 19/63] Debug assistance in JDAS when excluding reactions from the ODE set. This helped us figure out when PDep reactions are or are not excluded from the ODE solver because they duplicate existing reactions. --- source/RMG/jing/rxnSys/JDAS.java | 24 +++++++++++++++++++----- 1 file changed, 19 insertions(+), 5 deletions(-) diff --git a/source/RMG/jing/rxnSys/JDAS.java b/source/RMG/jing/rxnSys/JDAS.java index 1c6b3ebd..735d1ec7 100644 --- a/source/RMG/jing/rxnSys/JDAS.java +++ b/source/RMG/jing/rxnSys/JDAS.java @@ -279,11 +279,25 @@ public void generatePDepReactionList(ReactionModel p_reactionModel, // check if this reaction is already in the list and also // check if this reaction has a reverse reaction which is already present in the list. if (rxn.reactantEqualsProduct()) continue; - if (troeList.contains(rxn) || troeList.contains(reverse)) continue; - if (thirdBodyList.contains(rxn) || thirdBodyList.contains(reverse)) continue; - if (lindemannList.contains(rxn) || lindemannList.contains(reverse)) continue; - if (seedList.contains(rxn) || seedList.contains(reverse)) continue; // exclude rxns already in seed mechanism - + if (troeList.contains(rxn) || troeList.contains(reverse)) { + //Logger.debug(String.format("Excluding FAME-estimated PDep rate for %s from ODEs because its Troe rate is in a reaction library or seed mechanism.",rxn)); + continue; // exclude rxns already in seed mechanism + } + else if (thirdBodyList.contains(rxn) || thirdBodyList.contains(reverse)) { + //Logger.debug(String.format("Excluding FAME-estimated PDep rate for %s from ODEs because its 3-body rate is in a reaction library or seed mechanism.",rxn)); + continue; // exclude rxns already in seed mechanism + } + else if (lindemannList.contains(rxn) || lindemannList.contains(reverse)) { + //Logger.debug(String.format("Excluding FAME-estimated PDep rate for %s from ODEs because its Lindemann rate is in a reaction library or seed mechanism.",rxn)); + continue; // exclude rxns already in seed mechanism + } + else if (seedList.contains(rxn) || seedList.contains(reverse)) { + //Logger.debug(String.format("Excluding FAME-estimated PDep rate for %s from ODEs because it's in the seed mechanism",rxn)); + continue; // exclude rxns already in seed mechanism + } + else { + //Logger.debug(String.format("Including FAME-estimated PDep rate for %s in ODEs because it's not in the seed mechanism, nor does it have a P-dep rate from a reaction library.",rxn)); + } if (!pDepList.contains(rxn) && !pDepList.contains(reverse)) { pDepList.add(rxn); } else if (pDepList.contains(rxn) && !pDepList.contains(reverse)) { From 27816184146e30cedcb5773fbf799656efb3952a Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 3 Mar 2011 14:39:20 -0500 Subject: [PATCH 20/63] Report size of chemkin file when writing it. More detail is stored in the log file (Logger.debug) than the console (Logger.info) regarding where each of the species and reactions came from. --- source/RMG/jing/rxnSys/Chemkin.java | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index ba3729b1..16aa9574 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -656,6 +656,10 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM } bufferedWriter.write("END\n"); + Logger.info(String.format("The chem.inp file has %d reactions (excluding duplicates).", seedList.size() + pDepList.size() + nonPDepList.size())); + Logger.debug(String.format(" %d from Seed Mechanism(s)",seedList.size())); + Logger.debug(String.format(" %d extra pressure-dependent reactions from primary libraries or estimated by RMG and FAME",pDepList.size())); + Logger.debug(String.format(" %d extra non pressure-dependent reactions from primary libraries or estimated by RMG",nonPDepList.size())); return bufferedWriter; } @@ -684,6 +688,10 @@ public static String writeChemkinSpecies(ReactionModel p_reactionModel, SystemSn } result.append("END\n"); + int core_and_seed_size = cerm.getCoreAndSeedSpeciesSet().size(); + Logger.info(String.format("The chem.inp file has %d species (excluding inert gases).", core_and_seed_size)); + Logger.debug(String.format(" %d from the model core.",cerm.getCore().getSpeciesNumber())); + Logger.debug(String.format(" %d extra from the Seed Mechanism(s).",core_and_seed_size - cerm.getCore().getSpeciesNumber())); return result.toString(); } From 4b4384a7fb551e3a06bd1a2ca0d5a7d41e0aa4eb Mon Sep 17 00:00:00 2001 From: Richard West Date: Thu, 3 Mar 2011 14:41:49 -0500 Subject: [PATCH 21/63] Write the chemkin files less often. Now written only once per iteration, instead of once for each reaction system. To preserve the previous behaviour (the over-writing meant only the last reaction system was saved) it now saves only the last reaction system. I have also moved where this happens, to be just after the printModelSize() call, because writing the chemkin files now has the side-effect of reporting their size, and it looks nicer in the log file if this occurs straight after printModelSize(). --- .../jing/rxnSys/ReactionModelGenerator.java | 20 ++++++++++--------- 1 file changed, 11 insertions(+), 9 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 6b540540..53956b11 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -1376,16 +1376,19 @@ public void modelGeneration() { } printModelSize(); + + // Write Chemkin input file only for the LAST reaction system (preserving old behaviour from when it used to be overwritten N times). + Chemkin.writeChemkinInputFile((ReactionSystem)reactionSystemList.getLast()); + Logger.info(String.format("Running time: %.3f min", + (System.currentTimeMillis()-Global.tAtInitialization)/1000./60.)); printMemoryUsed(); - + //10/24/07 gmagoon: note: each element of for loop could be done in parallel if desired; some modifications would be needed for (Integer i = 0; i Date: Thu, 3 Mar 2011 17:00:06 -0500 Subject: [PATCH 22/63] Seed Mechanisms reactions now added to core or edge properly. Previously, they were all placed on the edge. This was a problem when a reaction should have been in the core (based on all reagents being in the core in the condition file). Such reactions are now placed in the core. Also, we now add both forward and reverse directions, if reverse directions exist. The addReactionSet(LinkedHashSet) method did almost exactly what I needed, but it would discard reactions that had a reactant not in the core (you couldn't have something entirely in the edge). Rather than change the behaviour of that method (which is used elsewhere) I made a new method: addReactionSetFromSeed --- .../jing/rxnSys/CoreEdgeReactionModel.java | 56 +++++++++++++++++-- .../jing/rxnSys/ReactionModelGenerator.java | 4 +- 2 files changed, 54 insertions(+), 6 deletions(-) diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index 132a8334..b49480bf 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -164,7 +164,7 @@ else if (rxnType == -1) { return; } - + //## operation addReactedReaction(Reaction) public void addReactedReaction(Reaction p_reaction) throws InvalidReactedReactionException { //#[ operation addReactedReaction(Reaction) @@ -243,23 +243,32 @@ public void addReactionSet(LinkedHashSet p_reactionSet) { int rxnType = categorizeReaction(rxn); if (rxnType == 1) { addReactedReaction(rxn); + //Logger.info(String.format("Adding to model core: %s",rxn)); } else if (rxnType == -1) { addUnreactedReaction(rxn); + //Logger.info(String.format("Adding to model edge: %s",rxn)); } - + else { + Logger.warning(String.format("Adding to neither edge nor core: %s",rxn)); + } + //also add the reverse reaction if (rxn.hasReverseReaction()){ Reaction reverse = (Reaction)rxn.getReverseReaction(); rxnType = categorizeReaction(reverse); if (rxnType == 1){ addReactedReaction(reverse); + //Logger.info(String.format("Adding to model core: %s",reverse)); } else if (rxnType == -1){ addUnreactedReaction(reverse); + //Logger.info(String.format("Adding to model edge: %s",reverse)); } + else { + Logger.warning(String.format("Adding to neither edge nor core: %s",reverse)); + } } - } return; @@ -279,7 +288,46 @@ public void addReaction(Reaction p_reaction){ else addUnreactedReaction(p_reaction); } - + + + //## operation addReactionSetFromSeed(HashSet) + /* + This is like addReactionSet(p_reactionSet) but it insists on adding + the reaction *somewhere*, either the core or the edge. It should be + particularly useful for reaction sets that come from seed mechanisms. + Adds both the forward and reverse reactions. + */ + public void addReactionSetFromSeed(LinkedHashSet p_reactionSet) { + //#[ operation addReactionSetFromSeed(HashSet) + for (Iterator iter = p_reactionSet.iterator(); iter.hasNext(); ) { + Reaction rxn = (Reaction)iter.next(); + int rxnType = categorizeReaction(rxn); + if (rxnType == 1) { + addReactedReaction(rxn); + Logger.info(String.format("Adding to model core: %s",rxn)); + } + else { + addUnreactedReaction(rxn); + Logger.info(String.format("Adding to model edge: %s",rxn)); + } + //also add the reverse reaction + if (rxn.hasReverseReaction()){ + Reaction reverse = (Reaction)rxn.getReverseReaction(); + rxnType = categorizeReaction(reverse); + if (rxnType == 1){ + addReactedReaction(reverse); + Logger.info(String.format("Adding to model core: %s",reverse)); + } + else { + addUnreactedReaction(reverse); + Logger.info(String.format("Adding to model edge: %s",reverse)); + } + } + } + return; + //#] + } + //## operation addUnreactedReaction(Reaction) public void addUnreactedReaction(Reaction p_reaction) throws InvalidUnreactedReactionException { //#[ operation addUnreactedReaction(Reaction) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 53956b11..5075b041 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -3553,9 +3553,9 @@ public void initializeCoreEdgeModel() { // Add the species and reactions from the seed mechanisms, if they exist, to the edge. if (hasSeedMechanisms()) { - Logger.info("Adding seed mechanisms to edge"); + Logger.info("Adding seed mechanisms."); cerm.addUnreactedSpeciesSet(getSeedMechanism().getSpeciesSet()); - cerm.addUnreactedReactionSet(getSeedMechanism().getReactionSet()); + cerm.addReactionSetFromSeed(getSeedMechanism().getReactionSet()); // Store the seed mechanism in the CERM so that we can access it from there when writing chemkin files: cerm.setSeedMechanism(getSeedMechanism()); } From 226aeaf2541319a2894d8a3a99c0c929b66e6263 Mon Sep 17 00:00:00 2001 From: Michael Harper Date: Sat, 12 Mar 2011 13:41:52 -0500 Subject: [PATCH 23/63] Check is a Seed Mechanism exists before grabbing species/reactions This commit adds if statements to three classes, checking whether a Seed Mechanism exists before attempting to grab the species (reactions) stored in the Seed. Otherwise, NPE occurs when running RMG with no Seed Mechanisms. --- source/RMG/jing/rxnSys/Chemkin.java | 15 +++++++++------ source/RMG/jing/rxnSys/CoreEdgeReactionModel.java | 3 ++- source/RMG/jing/rxnSys/JDAS.java | 4 +++- 3 files changed, 14 insertions(+), 8 deletions(-) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index 16aa9574..004e95f9 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -581,12 +581,15 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM CoreEdgeReactionModel cerm = (CoreEdgeReactionModel)p_reactionModel; // First, get all the seed mechanism reactions into the seedList. - for (Iterator iter = cerm.getSeedMechanism().getReactionSet().iterator(); iter.hasNext(); ) { - Reaction r = (Reaction)iter.next(); - if (r.isForward()) { - seedList.add(r); - } - } + // ... if a seed mechanism exists + if (cerm.getSeedMechanism() != null) { + for (Iterator iter = cerm.getSeedMechanism().getReactionSet().iterator(); iter.hasNext(); ) { + Reaction r = (Reaction)iter.next(); + if (r.isForward()) { + seedList.add(r); + } + } + } // Then get troe, thirdbody, and Lindemann reactions (from primary reaction library) and add them to the pDepList // UNLESS they are already in the seed mechanism. diff --git a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java index b49480bf..588709dd 100644 --- a/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java +++ b/source/RMG/jing/rxnSys/CoreEdgeReactionModel.java @@ -621,7 +621,8 @@ public LinkedHashSet getSpeciesSet() { public LinkedHashSet getCoreAndSeedSpeciesSet() { LinkedHashSet speciesSet = new LinkedHashSet(); speciesSet.addAll(getCore().getSpeciesSet()); - speciesSet.addAll(seed.getSpeciesSet()); + if (seed != null) + speciesSet.addAll(seed.getSpeciesSet()); return speciesSet; } diff --git a/source/RMG/jing/rxnSys/JDAS.java b/source/RMG/jing/rxnSys/JDAS.java index 735d1ec7..f556ee2e 100644 --- a/source/RMG/jing/rxnSys/JDAS.java +++ b/source/RMG/jing/rxnSys/JDAS.java @@ -263,7 +263,9 @@ public void generatePDepReactionList(ReactionModel p_reactionModel, LinkedList nonPDepList, LinkedList pDepList) { CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel; - LinkedHashSet seedList = cerm.getSeedMechanism().getReactionSet(); + LinkedHashSet seedList = new LinkedHashSet(); + if (cerm.getSeedMechanism() != null) + seedList = cerm.getSeedMechanism().getReactionSet(); for (Iterator iter = PDepNetwork.getCoreReactions(cerm).iterator(); iter.hasNext();) { PDepReaction rxn = (PDepReaction) iter.next(); From 92cef7e0af39fdfd23fb2ad1400ca58cd23c5aa7 Mon Sep 17 00:00:00 2001 From: Michael Harper Date: Sat, 12 Mar 2011 14:31:40 -0500 Subject: [PATCH 24/63] Checking against "pdep" reactions in ReactionLibrary reactions.txt file This commit switches the general order of adding reactions to the ODE input file and CHEMKIN chem.inp file from: * Seed * Reaction Library pdepreactions * RMG (fame) pdepreactions * RMG nonpdep reactions to: * Seed * Reaction Library pdepreactions * RMG nonpdep reactions # RMG (fame) pdepreactions Example: Suppose user started with H and O2 in the input file, and Glarborg/C3 reaction library. RMG would find H+O2=O+OH in Glarborg/C3 library and would make HO2 (H+O2) included, thereby finding the O+OH well, making H+O2(+m)=O+OH(+m). In the previous order, RMG would add the RMG pdepreactions reaction to the list, and then add the Glarborg/C3 reaction to the list: this would be an incorrect duplicate. With the new order, RMG adds the Glarborg/C3 reaction, and then recognizes the RMG (fame) pdepreaction to be a duplicate and will not add it to the ODE or CHEMKIN list. --- source/RMG/jing/rxnSys/Chemkin.java | 23 +++++++++++++---------- source/RMG/jing/rxnSys/JDAS.java | 25 +++++++++++++++++++------ 2 files changed, 32 insertions(+), 16 deletions(-) diff --git a/source/RMG/jing/rxnSys/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index 004e95f9..a2d0ee92 100644 --- a/source/RMG/jing/rxnSys/Chemkin.java +++ b/source/RMG/jing/rxnSys/Chemkin.java @@ -603,6 +603,17 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM } } + // Then add all non-pdep, non-seed, reactions to the nonPDepList + for (Iterator iter = p_reactionModel.getReactionSet().iterator(); iter.hasNext(); ) { + Reaction r = (Reaction)iter.next(); + if (!r.isForward()) continue; + // Check the seedList against r and its reverse + if (seedList.contains(r) || seedList.contains(r.getReverseReaction())) continue; + if (r instanceof ThirdBodyReaction || r instanceof TROEReaction || r instanceof LindemannReaction) continue; + // Made it through all the tests. + nonPDepList.add(r); + } + // Then get reactions from pressure-dependent networks and add them to pDepList for (Iterator iter = PDepNetwork.getNetworks().iterator(); iter.hasNext(); ) { PDepNetwork pdn = (PDepNetwork)iter.next(); @@ -618,21 +629,13 @@ public static BufferedWriter writeChemkinPdepReactions(ReactionModel p_reactionM if (rxn.reactantEqualsProduct()) continue; if (pDepList.contains(rxn) || pDepList.contains(rxn.getReverseReaction())) continue; if (seedList.contains(rxn) || seedList.contains(rxn.getReverseReaction())) continue; + if (nonPDepList.contains(rxn) || nonPDepList.contains(rxn.getReverseReaction())) continue; // Made it through all the tests. pDepList.add(rxn); } } - // Then add all non-pdep, non-seed, reactions to the nonPDepList - for (Iterator iter = p_reactionModel.getReactionSet().iterator(); iter.hasNext(); ) { - Reaction r = (Reaction)iter.next(); - if (!r.isForward()) continue; - if (seedList.contains(r)) continue; - if (r instanceof ThirdBodyReaction || r instanceof TROEReaction || r instanceof LindemannReaction) continue; - // Made it through all the tests. - nonPDepList.add(r); - } - + // First report seed mechanism reactions for (Iterator iter = seedList.iterator(); iter.hasNext();){ Reaction r = (Reaction)iter.next(); diff --git a/source/RMG/jing/rxnSys/JDAS.java b/source/RMG/jing/rxnSys/JDAS.java index f556ee2e..10138d75 100644 --- a/source/RMG/jing/rxnSys/JDAS.java +++ b/source/RMG/jing/rxnSys/JDAS.java @@ -267,6 +267,13 @@ public void generatePDepReactionList(ReactionModel p_reactionModel, if (cerm.getSeedMechanism() != null) seedList = cerm.getSeedMechanism().getReactionSet(); + for (Iterator iter = p_reactionModel.getReactionSet().iterator(); iter.hasNext();) { + Reaction r = (Reaction) iter.next(); + if (r.isForward() && !(r instanceof ThirdBodyReaction) && !(r instanceof TROEReaction) && !(r instanceof LindemannReaction)) { + nonPDepList.add(r); + } + } + for (Iterator iter = PDepNetwork.getCoreReactions(cerm).iterator(); iter.hasNext();) { PDepReaction rxn = (PDepReaction) iter.next(); if (cerm.categorizeReaction(rxn) != 1) { @@ -297,6 +304,17 @@ else if (seedList.contains(rxn) || seedList.contains(reverse)) { //Logger.debug(String.format("Excluding FAME-estimated PDep rate for %s from ODEs because it's in the seed mechanism",rxn)); continue; // exclude rxns already in seed mechanism } + /* + * This elseif statement exists to catch pressure-dependent reactions + * that were supplied to a Reaction Library in the reactions.txt file + * (e.g. the pdep kinetics were fit to a particular pressure, OR + * H+O2=O+OH). We want the Reaction Library's value to override + * the FAME-estimated pdep kinetics. + */ + else if (nonPDepList.contains(rxn) || nonPDepList.contains(reverse)) { + //Logger.debug(String.format("Excluding FAME-estimated PDep rate for %s from ODEs because it's in the reaction mechanism",rxn)); + continue; // exclude rxns already in mechanism + } else { //Logger.debug(String.format("Including FAME-estimated PDep rate for %s in ODEs because it's not in the seed mechanism, nor does it have a P-dep rate from a reaction library.",rxn)); } @@ -313,12 +331,7 @@ else if (seedList.contains(rxn) || seedList.contains(reverse)) { } } - for (Iterator iter = p_reactionModel.getReactionSet().iterator(); iter.hasNext();) { - Reaction r = (Reaction) iter.next(); - if (r.isForward() && !(r instanceof ThirdBodyReaction) && !(r instanceof TROEReaction) && !(r instanceof LindemannReaction)) { - nonPDepList.add(r); - } - } + duplicates.clear(); From 85e6ecc495bcd300abc516280724418a750c42fe Mon Sep 17 00:00:00 2001 From: Michael Harper Date: Sat, 12 Mar 2011 14:44:15 -0500 Subject: [PATCH 25/63] Fixing indentations in GUI.java --- source/RMG/GUI.java | 52 ++++++++++++++++++++++----------------------- 1 file changed, 26 insertions(+), 26 deletions(-) diff --git a/source/RMG/GUI.java b/source/RMG/GUI.java index 24de9823..a829fb58 100644 --- a/source/RMG/GUI.java +++ b/source/RMG/GUI.java @@ -2249,33 +2249,33 @@ else if (interCombo.getSelectedItem().equals("AUTOPRUNE")) { // Add the name(s)/location(s) of the seed mechanism conditionFile += "SeedMechanism:\r"; - if (tableSM.getRowCount()==0) { - System.out.println("Warning: Writing condition.txt file: Could not read Seed Mechanism (Thermochemical Libraries tab)"); - } else { - for (int k=0; k Date: Sat, 12 Mar 2011 14:47:36 -0500 Subject: [PATCH 26/63] Fixing indentations in GUI.java --- source/RMG/GUI.java | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/source/RMG/GUI.java b/source/RMG/GUI.java index a829fb58..6b360c68 100644 --- a/source/RMG/GUI.java +++ b/source/RMG/GUI.java @@ -2957,25 +2957,25 @@ else if (line.startsWith("ReactionLibrary")) { } else if (line.startsWith("SeedMechanism")) { - // Name(s)/Path(s) of SeedMechanism - line = ChemParser.readMeaningfulLine(reader, true); - int smCounter = 0; - while (!line.equals("END")) { - ++smCounter; - tempStringVector = line.split("Name: "); - String name = tempStringVector[tempStringVector.length-1].trim(); - line = ChemParser.readMeaningfulLine(reader, true); - tempStringVector = line.split("Location: "); - String path = tempStringVector[tempStringVector.length-1].trim(); - line = ChemParser.readMeaningfulLine(reader, true); - tempStringVector = line.split("GenerateReactions: "); - String react = tempStringVector[tempStringVector.length-1].trim(); - SMVector smEntry = new SMVector(smCounter-1,name,react,path); - // need to read in "GenerateReactions:" line - tmodelSM.updateSM(smEntry); - line = ChemParser.readMeaningfulLine(reader, true); - } - } + // Name(s)/Path(s) of SeedMechanism + line = ChemParser.readMeaningfulLine(reader, true); + int smCounter = 0; + while (!line.equals("END")) { + ++smCounter; + tempStringVector = line.split("Name: "); + String name = tempStringVector[tempStringVector.length-1].trim(); + line = ChemParser.readMeaningfulLine(reader, true); + tempStringVector = line.split("Location: "); + String path = tempStringVector[tempStringVector.length-1].trim(); + line = ChemParser.readMeaningfulLine(reader, true); + tempStringVector = line.split("GenerateReactions: "); + String react = tempStringVector[tempStringVector.length-1].trim(); + SMVector smEntry = new SMVector(smCounter-1,name,react,path); + // need to read in "GenerateReactions:" line + tmodelSM.updateSM(smEntry); + line = ChemParser.readMeaningfulLine(reader, true); + } + } else if (line.startsWith("Verbose")) { st = new StringTokenizer(line); From c57622a8628435a00e64d0042bcd181dd31f3b6c Mon Sep 17 00:00:00 2001 From: Michael Harper Date: Sat, 12 Mar 2011 15:02:44 -0500 Subject: [PATCH 27/63] Updating RMG GUI re: GenerateReactions field for SeedMechanism All references to the now-obsolete GenerateReactions field have been removed. --- source/RMG/GUI.java | 27 +++++-------------------- source/RMG/jing/gui/MyTableModelSM.java | 13 +++--------- source/RMG/jing/gui/SMVector.java | 4 +--- 3 files changed, 9 insertions(+), 35 deletions(-) diff --git a/source/RMG/GUI.java b/source/RMG/GUI.java index 6b360c68..36d9cd74 100644 --- a/source/RMG/GUI.java +++ b/source/RMG/GUI.java @@ -898,18 +898,12 @@ public JComponent createTabInitialization() { smButton.addActionListener(smAddListenerLib); smButton.setActionCommand("smPath"); - JPanel smReact = new JPanel(); - smReact.setBorder(BorderFactory.createEmptyBorder(5,5,5,5)); - smReact.add(new JLabel("Generate reactions between Seed Mechanism species?")); - smReact.add(smCombo = new JComboBox(yesnoOptions)); - // Create table and scroll panel to store SM(s) tableSM = new JTable(tmodelSM = new MyTableModelSM()); tableSM.setAutoResizeMode(JTable.AUTO_RESIZE_OFF); tableSM.setPreferredScrollableViewportSize(new Dimension(700,50)); tableSM.getColumnModel().getColumn(0).setPreferredWidth(100); - tableSM.getColumnModel().getColumn(1).setPreferredWidth(150); - tableSM.getColumnModel().getColumn(2).setPreferredWidth(450); + tableSM.getColumnModel().getColumn(1).setPreferredWidth(600); for (int i=0; i= START_NUM_ROWS) { START_NUM_ROWS = dNameSMIndiv.length; @@ -121,7 +114,7 @@ public void deleteRow(int row) { START_NUM_ROWS = 1; if (!dNameSM.equals("")) { for (int j=0; j Date: Tue, 15 Mar 2011 12:03:08 -0400 Subject: [PATCH 28/63] Some tidying up in ReactionLibrary.java --- source/RMG/jing/rxn/ReactionLibrary.java | 27 +++++++----------------- 1 file changed, 8 insertions(+), 19 deletions(-) diff --git a/source/RMG/jing/rxn/ReactionLibrary.java b/source/RMG/jing/rxn/ReactionLibrary.java index 2fdfc42f..f2ddedea 100644 --- a/source/RMG/jing/rxn/ReactionLibrary.java +++ b/source/RMG/jing/rxn/ReactionLibrary.java @@ -100,18 +100,18 @@ public ReactionLibrary() { } - public void appendReactionLibrary(String new_p_libraryName, String p_directoryPath) throws IOException { + public void appendReactionLibrary(String p_libraryName, String p_directoryPath) throws IOException { // Appends the current Reaction Library with an additional one, allowing the user // to combine separate Reaction Library easily. // Adds additional new name to Reaction Library - setName(name+"/"+new_p_libraryName); + setName(name+"/"+p_libraryName); // Read in the directory path try { - read(p_directoryPath,new_p_libraryName); + read(p_directoryPath,p_libraryName); } catch (IOException e) { - throw new IOException("Error reading Reaction Library: " + new_p_libraryName + '\n' + e.getMessage()); + throw new IOException("Error reading Reaction Library: " + p_libraryName + '\n' + e.getMessage()); } } @@ -124,10 +124,9 @@ public void read(String p_directoryName, String p_name) throws IOException { // PrimaryKineticsLibrary / ReactionLibrary try { - if (!p_directoryName.endsWith("/")) p_directoryName = p_directoryName + "/"; - Logger.info("Reading Reaction Library from: "+p_directoryName); + if (!p_directoryName.endsWith("/")) p_directoryName = p_directoryName + "/"; + Logger.info("Reading Reaction Library from: "+p_directoryName); - String dictionaryFile = p_directoryName + "species.txt"; String libraryFile = p_directoryName + "reactions.txt"; String pdeplibraryFile = p_directoryName + "pdepreactions.txt"; @@ -136,7 +135,6 @@ public void read(String p_directoryName, String p_name) throws IOException { dictionary.putAll(sm.readSpecies(dictionaryFile,p_name,"ReactionLibrary: ")); library.addAll(sm.readReactions(libraryFile,p_name,dictionary,"ReactionLibrary: ",false)); library.addAll(sm.readPdepReactions(pdeplibraryFile,p_name,dictionary,"ReactionLibrary: ",false)); - return; } catch (Exception e) { @@ -146,16 +144,13 @@ public void read(String p_directoryName, String p_name) throws IOException { // clearLibraryReaction() public void clearLibraryReaction() { - library.clear(); - } + } - // getLibraryReaction() + // getLibraryReaction() public Iterator getLibraryReaction() { - Iterator iter=library.iterator(); return iter; - } /** @@ -204,12 +199,6 @@ public int size() { } - // shamel Asof 6/10/2010 this method is not needed - //public static ReactionLibrary getINSTANCE() { - // return INSTANCE; - // } - - public String getName() { return name; } From d8685d4bc6c9262a129dbb59abca8a881987f61a Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 15 Mar 2011 13:41:57 -0400 Subject: [PATCH 29/63] Automatically change indentation in SeedMechanism.java --- source/RMG/jing/rxnSys/SeedMechanism.java | 632 +++++++++++----------- 1 file changed, 316 insertions(+), 316 deletions(-) diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index 99a35866..90721556 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -72,7 +72,7 @@ public class SeedMechanism { protected HashMap speciesSet = new HashMap(); public LinkedList allPdepNetworks = new LinkedList(); - + // Constructors public SeedMechanism(String p_mechName, String p_directoryPath, boolean p_fromRestart) throws IOException { @@ -88,7 +88,7 @@ public SeedMechanism(String p_mechName, String p_directoryPath, boolean p_fromR public SeedMechanism() { } - + public void appendSeedMechanism(String new_mechName, String new_directoryPath, boolean p_fromRestart) throws IOException { setName(name + "/" + new_mechName); try { @@ -114,7 +114,7 @@ public void read(String p_directoryName, boolean p_fromRestart, String seedMechN String speciesFile = p_directoryName + "species.txt"; String reactionFile = p_directoryName + "reactions.txt"; String pdepreactionFile = p_directoryName + "pdepreactions.txt"; - + speciesSet.putAll(readSpecies(speciesFile,seedMechName,"Seed Mechanism: ")); reactionSet.addAll(readReactions(reactionFile,seedMechName,speciesSet,"Seed Mechanism: ",false)); reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",false)); @@ -130,11 +130,11 @@ public void read(String p_directoryName, boolean p_fromRestart, String seedMechN } catch (Exception e) { throw new IOException("RMG cannot read entire Seed Mechanism: " - + p_directoryName + "\n" + e.getMessage()); + + p_directoryName + "\n" + e.getMessage()); } } - + public LinkedHashSet readReactions(String p_reactionFileName, String p_name, HashMap allSpecies, String source, boolean pkl) throws IOException { LinkedHashSet localReactions = new LinkedHashSet(); try { @@ -146,33 +146,33 @@ public LinkedHashSet readReactions(String p_reactionFileName, String p_name, Has double E_multiplier = multipliers[1]; String line = ChemParser.readMeaningfulLine(data, true); - read: while (line != null) { - Reaction r; - try { - r = ChemParser.parseArrheniusReaction(allSpecies, line, A_multiplier, E_multiplier); - r.setKineticsSource(source+ p_name,0); - r.setKineticsComments(" ",0); - if (pkl) { - r.setIsFromPrimaryKineticLibrary(true); - (r.getKinetics())[0].setFromPrimaryKineticLibrary(true); - } + read: while (line != null) { + Reaction r; + try { + r = ChemParser.parseArrheniusReaction(allSpecies, line, A_multiplier, E_multiplier); + r.setKineticsSource(source+ p_name,0); + r.setKineticsComments(" ",0); + if (pkl) { + r.setIsFromPrimaryKineticLibrary(true); + (r.getKinetics())[0].setFromPrimaryKineticLibrary(true); } - catch (InvalidReactionFormatException e) { - throw new InvalidReactionFormatException(line + ": " + e.getMessage()); - } - if (r == null) throw new InvalidReactionFormatException(line); - - localReactions = updateReactionList(r,localReactions,true); - - line = ChemParser.readMeaningfulLine(data, true); - } - + } + catch (InvalidReactionFormatException e) { + throw new InvalidReactionFormatException(line + ": " + e.getMessage()); + } + if (r == null) throw new InvalidReactionFormatException(line); + + localReactions = updateReactionList(r,localReactions,true); + + line = ChemParser.readMeaningfulLine(data, true); + } + in.close(); return localReactions; } catch (Exception e) { Logger.error("RMG did not read the following " + source + p_name + " file: " - + p_reactionFileName + " because " + e.getMessage() ); + + p_reactionFileName + " because " + e.getMessage() ); Logger.logStackTrace(e); return null; } @@ -186,32 +186,32 @@ public HashMap readSpecies(String p_speciesFileName, String p_name, String sourc // step 1: read in structure String line = ChemParser.readMeaningfulLine(data, true); - read: while (line != null) { - // GJB allow unreactive species - StringTokenizer st = new StringTokenizer(line); - String name = st.nextToken().trim(); - boolean IsReactive = true; - if (st.hasMoreTokens()) { - String reactive = st.nextToken().trim(); - if ( reactive.equalsIgnoreCase("unreactive") ) IsReactive = false; - } - Graph graph; - try { - graph = ChemParser.readChemGraph(data); - if (graph == null) throw new IOException("Graph was null"); - } - catch (IOException e) { - throw new InvalidChemGraphException("Cannot read species '" + name + "': " + e.getMessage()); - } - ChemGraph cg = ChemGraph.make(graph); - Species spe = Species.make(name, cg, false); - // GJB: Turn off reactivity if necessary, but don't let code turn it on - // again if was already set as unreactive from input file - if(IsReactive==false) spe.setReactivity(IsReactive); - localSpecies.put(name, spe); - line = ChemParser.readMeaningfulLine(data, true); - } - + read: while (line != null) { + // GJB allow unreactive species + StringTokenizer st = new StringTokenizer(line); + String name = st.nextToken().trim(); + boolean IsReactive = true; + if (st.hasMoreTokens()) { + String reactive = st.nextToken().trim(); + if ( reactive.equalsIgnoreCase("unreactive") ) IsReactive = false; + } + Graph graph; + try { + graph = ChemParser.readChemGraph(data); + if (graph == null) throw new IOException("Graph was null"); + } + catch (IOException e) { + throw new InvalidChemGraphException("Cannot read species '" + name + "': " + e.getMessage()); + } + ChemGraph cg = ChemGraph.make(graph); + Species spe = Species.make(name, cg, false); + // GJB: Turn off reactivity if necessary, but don't let code turn it on + // again if was already set as unreactive from input file + if(IsReactive==false) spe.setReactivity(IsReactive); + localSpecies.put(name, spe); + line = ChemParser.readMeaningfulLine(data, true); + } + in.close(); return localSpecies; } @@ -226,252 +226,252 @@ public LinkedHashSet readPdepReactions(String pdepFileName, String p_name, HashM try { FileReader in = new FileReader(pdepFileName); BufferedReader data = new BufferedReader(in); - + double[] multipliers = parseReactionRateUnits(data); double A_multiplier = multipliers[0]; double E_multiplier = multipliers[1]; String nextLine = ChemParser.readMeaningfulLine(data, true); - read: while (nextLine != null) { - Reaction r; - try { - r = ChemParser.parseArrheniusReaction(allSpecies, nextLine, A_multiplier, E_multiplier); - } - catch (InvalidReactionFormatException e) { - throw new InvalidReactionFormatException(nextLine + ": " + e.getMessage()); - } - if (r == null) throw new InvalidReactionFormatException(nextLine); - - /* - * Read the next line and determine what to do based on the - * presence/absence of keywords - */ - nextLine = ChemParser.readMeaningfulLine(data, true); - boolean continueToReadRxn = true; - - // Initialize all of the possible pdep variables - HashMap thirdBodyList = new HashMap(); - UncertainDouble uA = new UncertainDouble(0.0, 0.0, "Adder"); - UncertainDouble un = new UncertainDouble(0.0, 0.0, "Adder"); - UncertainDouble uE = new UncertainDouble(0.0, 0.0, "Adder"); - ArrheniusKinetics low = new ArrheniusKinetics(uA, un, uE, "", 0, "", ""); - double a = 0.0; - double T3star = 0.0; - double Tstar = 0.0; - double T2star = 0.0; - boolean troe7 = false; - int numPLOGs = 0; - PDepArrheniusKinetics pdepkineticsPLOG = new PDepArrheniusKinetics(numPLOGs); - - - /* - * When reading in the auxillary information for the pdep reactions, - * let's not assume the order is fixed (i.e. third-bodies and - * their efficiencies, then lindemann, then troe) - * The order of the if statement is important as the "troe" and - * "low" lines will also contain a "/"; thus, the elseif contains - * "/" needs to be last. - */ - /* - * Additions by MRH on 26JUL2010: - * Allowing RMG to read-in PLOG and CHEB formatting - */ - while (continueToReadRxn) { - if (nextLine == null) { - continueToReadRxn = false; - } else if (nextLine.toLowerCase().contains("troe")) { - // read in troe parameters - StringTokenizer st = new StringTokenizer(nextLine, "/"); - String temp = st.nextToken().trim(); // TROE - String troeString = st.nextToken().trim(); // List of troe parameters - st = new StringTokenizer(troeString); - int n = st.countTokens(); - if (n != 3 && n != 4) throw new InvalidKineticsFormatException("Troe parameter number = "+n + " for reaction: " + r.toString()); - - a = Double.parseDouble(st.nextToken().trim()); - T3star = Double.parseDouble(st.nextToken().trim()); - Tstar = Double.parseDouble(st.nextToken().trim()); - - if (st.hasMoreTokens()) { - troe7 = true; - T2star = Double.parseDouble(st.nextToken().trim()); - } - nextLine = ChemParser.readMeaningfulLine(data, true); - } else if (nextLine.toLowerCase().contains("low")) { - // read in lindemann parameters - StringTokenizer st = new StringTokenizer(nextLine, "/"); - String temp = st.nextToken().trim(); // LOW - String lowString = st.nextToken().trim(); // Modified Arrhenius parameters - /* - * MRH 17Feb2010: - * The units of the k_zero (LOW) Arrhenius parameters are different from the units of - * k_inf Arrhenius parameters by a factor of cm3/mol, hence the getReactantNumber()+1 - */ - low = ChemParser.parseSimpleArrheniusKinetics(lowString, A_multiplier, E_multiplier, r.getReactantNumber()+1); - nextLine = ChemParser.readMeaningfulLine(data, true); - } else if (nextLine.contains("CHEB")) { - // Read in the Tmin/Tmax and Pmin/Pmax information - StringTokenizer st_cheb = new StringTokenizer(nextLine,"/"); - String nextToken = st_cheb.nextToken(); // Should be TCHEB or PCHEB - StringTokenizer st_minmax = new StringTokenizer(st_cheb.nextToken()); - double Tmin = 0.0; double Tmax = 0.0; double Pmin = 0.0; double Pmax = 0.0; - if (nextToken.trim().equals("TCHEB")) { - Tmin = Double.parseDouble(st_minmax.nextToken()); - Tmax = Double.parseDouble(st_minmax.nextToken()); - } else { - Pmin = Double.parseDouble(st_minmax.nextToken()); - Pmax = Double.parseDouble(st_minmax.nextToken()); - } - nextToken = st_cheb.nextToken(); // Should be PCHEB or TCHEB - st_minmax = new StringTokenizer(st_cheb.nextToken()); - if (nextToken.trim().equals("TCHEB")) { - Tmin = Double.parseDouble(st_minmax.nextToken()); - Tmax = Double.parseDouble(st_minmax.nextToken()); - } else { - Pmin = Double.parseDouble(st_minmax.nextToken()); - Pmax = Double.parseDouble(st_minmax.nextToken()); - } - // Read in the N/M values (number of polynomials in the Temp and Press domain) - nextLine = ChemParser.readMeaningfulLine(data, true); - st_cheb = new StringTokenizer(nextLine,"/"); - nextToken = st_cheb.nextToken(); // Should be CHEB - st_minmax = new StringTokenizer(st_cheb.nextToken()); - int numN = Integer.parseInt(st_minmax.nextToken()); - int numM = Integer.parseInt(st_minmax.nextToken()); - // Read in the coefficients - nextLine = ChemParser.readMeaningfulLine(data, true); - double[] unorderedChebyCoeffs = new double[numN*numM]; - int chebyCoeffCounter = 0; - while (nextLine != null && nextLine.contains("CHEB")) { - st_cheb = new StringTokenizer(nextLine,"/"); - nextToken = st_cheb.nextToken(); // Should be CHEB - st_minmax = new StringTokenizer(st_cheb.nextToken()); - while (st_minmax.hasMoreTokens()) { - unorderedChebyCoeffs[chebyCoeffCounter] = Double.parseDouble(st_minmax.nextToken()); - ++chebyCoeffCounter; - } - nextLine = ChemParser.readMeaningfulLine(data, true); - } - // Order the chebyshev coefficients - double[][] chebyCoeffs = new double[numN][numM]; - for (int numRows=0; numRows Date: Tue, 15 Mar 2011 20:21:15 -0400 Subject: [PATCH 30/63] Fix PDepReaction.setHighPKinetics(Kinetics kin) The previous function would lead to a null pointer exception if kinetics was null, and to an index out of bounds exception if kinetics was a Kinetics[] array, because it would try to set the kinetics[-1] element. I'm not sure what it was trying to achieve, because I don't think it was ever used. This creates a new empty kinetics array of size 1, and put the Kinetics in it. --- source/RMG/jing/rxn/PDepReaction.java | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/source/RMG/jing/rxn/PDepReaction.java b/source/RMG/jing/rxn/PDepReaction.java index cee58014..ffe296be 100644 --- a/source/RMG/jing/rxn/PDepReaction.java +++ b/source/RMG/jing/rxn/PDepReaction.java @@ -219,7 +219,9 @@ public Kinetics[] getHighPKinetics() { * @param kin The new high-pressure Arrhenius kinetics for the reaction */ public void setHighPKinetics(Kinetics kin) { - setKinetics(kin,-1); + //setKinetics(kin,0); + kinetics = new Kinetics[1]; + kinetics[0] = kin; } /** From 4d9329c5edc0d5f5233ecbe493fb5679730d8de6 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 15 Mar 2011 20:29:21 -0400 Subject: [PATCH 31/63] Reduce code duplication in SeedMechanism creation of third body reactions. A lot of stuff was done eactly the same for TROE, Lindemann and ThirdBody Reactions --- source/RMG/jing/rxnSys/SeedMechanism.java | 48 ++++++++--------------- 1 file changed, 17 insertions(+), 31 deletions(-) diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index 90721556..8570547e 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -418,48 +418,34 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), * are present */ + Reaction tbr; + if ((a==0.0) && (T3star==0.0) && (Tstar==0.0)) { // Not a troe reaction if (low.getAValue() == 0.0) { // thirdbody reaction - ThirdBodyReaction tbr = ThirdBodyReaction.make(r,thirdBodyList); - tbr.setKineticsSource(source+ p_name,0); - tbr.setKineticsComments(" ",0); - if (pkl) { - tbr.setIsFromPrimaryKineticLibrary(true); - (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); - } - localReactions.add(tbr); - Reaction reverse = tbr.getReverseReaction(); - if (reverse != null) localReactions.add(reverse); + tbr = ThirdBodyReaction.make(r,thirdBodyList); } else { // lindemann reaction - LindemannReaction tbr = LindemannReaction.make(r,thirdBodyList,low); - tbr.setKineticsSource(source+ p_name,0); - tbr.setKineticsComments(" ",0); - if (pkl) { - tbr.setIsFromPrimaryKineticLibrary(true); - (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); - } - localReactions.add(tbr); - Reaction reverse = tbr.getReverseReaction(); - if (reverse != null) localReactions.add(reverse); + tbr = LindemannReaction.make(r,thirdBodyList,low); } } else { // troe reaction - TROEReaction tbr = TROEReaction.make(r,thirdBodyList, low, a, T3star, Tstar, troe7, T2star); - tbr.setKineticsSource(source+ p_name,0); - tbr.setKineticsComments(" ",0); - if (pkl) { - tbr.setIsFromPrimaryKineticLibrary(true); - (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); - } - localReactions.add(tbr); - Reaction reverse = tbr.getReverseReaction(); - if (reverse != null) localReactions.add(reverse); + tbr = TROEReaction.make(r,thirdBodyList, low, a, T3star, Tstar, troe7, T2star); } + + tbr.setKineticsSource(source+ p_name,0); + tbr.setKineticsComments(" ",0); + + if (pkl) { + tbr.setIsFromPrimaryKineticLibrary(true); + (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); + } + localReactions.add(tbr); + Reaction reverse = tbr.getReverseReaction(); + if (reverse != null) localReactions.add(reverse); } - + in.close(); return localReactions; } From c1af224c302493ff4ba7f37a39ad6a4c0736ca27 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 15 Mar 2011 20:30:31 -0400 Subject: [PATCH 32/63] Add some comments to SeedMechanism reading --- source/RMG/jing/rxnSys/SeedMechanism.java | 18 +++++++++++++++++- 1 file changed, 17 insertions(+), 1 deletion(-) diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index 8570547e..e116edc3 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -310,6 +310,12 @@ public LinkedHashSet readPdepReactions(String pdepFileName, String p_name, HashM low = ChemParser.parseSimpleArrheniusKinetics(lowString, A_multiplier, E_multiplier, r.getReactantNumber()+1); nextLine = ChemParser.readMeaningfulLine(data, true); } else if (nextLine.contains("CHEB")) { + /* + + CHEBYSHEV FORMAT + + */ + // Read in the Tmin/Tmax and Pmin/Pmax information StringTokenizer st_cheb = new StringTokenizer(nextLine,"/"); String nextToken = st_cheb.nextToken(); // Should be TCHEB or PCHEB @@ -371,6 +377,11 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), allPdepNetworks.add(pdeprxn); continueToReadRxn = false; } else if (nextLine.contains("PLOG")) { + /* + + PLOG FORMAT + + */ while (nextLine != null && nextLine.contains("PLOG")) { // Increase the PLOG counter ++numPLOGs; @@ -404,6 +415,11 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), pdepkineticsPLOG = new PDepArrheniusKinetics(numPLOGs); continueToReadRxn = false; } else if (nextLine.contains("/")) { + /* + + Collision efficiencies + + */ // read in third body colliders + efficiencies thirdBodyList.putAll(ChemParser.parseThirdBodyList(nextLine,allSpecies)); nextLine = ChemParser.readMeaningfulLine(data, true); @@ -437,7 +453,7 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), tbr.setKineticsSource(source+ p_name,0); tbr.setKineticsComments(" ",0); - if (pkl) { + if (pkl) { // RHW thinks this should always be set - it later determines if the rate is multiplied by the reaction path degeneracy or not. tbr.setIsFromPrimaryKineticLibrary(true); (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); } From 49a1a512ee8328ce5ea0a67f5d653496702854de Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 15 Mar 2011 20:35:37 -0400 Subject: [PATCH 33/63] Read in Chebyshev and PLog reactions from Seed Mechanisms and Reaction Libraries The Reaction Library code re-uses the Seed Mechanism code for reading libraries, so this affects both. The kinetics on the line with the reaction definition are assumed to be the high pressure limit kinetics (although in RMG-generated chemkin files with Chebyshev format these currently read "1.0 0.0 0.0" so beware using this for reading those! and perhaps restart files?) --- source/RMG/jing/rxnSys/SeedMechanism.java | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index e116edc3..15fc7a61 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -242,6 +242,8 @@ public LinkedHashSet readPdepReactions(String pdepFileName, String p_name, HashM } if (r == null) throw new InvalidReactionFormatException(nextLine); + r.setIsFromPrimaryKineticLibrary(true); + /* * Read the next line and determine what to do based on the * presence/absence of keywords @@ -374,6 +376,9 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), PDepIsomer products = new PDepIsomer(r.getStructure().getProductList()); PDepRateConstant pdepRC = new PDepRateConstant(coeffs); PDepReaction pdeprxn = new PDepReaction(reactants,products,pdepRC); + pdeprxn.setHighPKinetics(r.getKinetics()[0]); + r = pdeprxn; + allPdepNetworks.add(pdeprxn); continueToReadRxn = false; } else if (nextLine.contains("PLOG")) { @@ -408,6 +413,9 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), PDepIsomer products = new PDepIsomer(r.getStructure().getProductList()); PDepRateConstant pdepRC = new PDepRateConstant(pdepkineticsPLOG); PDepReaction pdeprxn = new PDepReaction(reactants,products,pdepRC); + pdeprxn.setHighPKinetics(r.getKinetics()[0]); + r = pdeprxn; + // Add to the list of PDepReactions allPdepNetworks.add(pdeprxn); // Re-initialize the pdepkinetics variable @@ -436,7 +444,10 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), Reaction tbr; - if ((a==0.0) && (T3star==0.0) && (Tstar==0.0)) { + if (r instanceof PDepReaction) { + // Chebyshev or PLog + tbr = r; + } else if ((a==0.0) && (T3star==0.0) && (Tstar==0.0)) { // Not a troe reaction if (low.getAValue() == 0.0) { // thirdbody reaction From 36833f6e953a8e606d803de56f3dc2509bcab6b2 Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 15 Mar 2011 20:36:00 -0400 Subject: [PATCH 34/63] Added a Logger.logStackTrace(e) call in some exception handling. --- source/RMG/jing/rxnSys/SeedMechanism.java | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index 15fc7a61..90fa75aa 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -485,7 +485,8 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), */ System.err.println("RMG could not find, or read in its entirety, the pressure-dependent reactions file (pdepreactions.txt)" + "\n\tin the " + source + p_name + "\n" + e.getMessage()); - return null; + Logger.logStackTrace(e); + return null; } } From 480a50af03b13676fe136d9f71ab197a2e2d2c5e Mon Sep 17 00:00:00 2001 From: Richard West Date: Tue, 15 Mar 2011 20:37:55 -0400 Subject: [PATCH 35/63] Move one of Glarborg/C1's sets of reactions into PLOG format in pdepreactions.txt. The HCO = H + CO is one of several examples where the Glarborg master mechanism lists a pressure-dependent reaction rate by putting several non-pdep rates and commenting out the inappropriate ones. This is a first step towards making them proper pressure-dependent rates, in PLOG format. --- .../Glarborg/C1/pdepreactions.txt | 18 +++++++++++++++++- .../Glarborg/C1/reactions.txt | 13 ------------- 2 files changed, 17 insertions(+), 14 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt index 9c0a976e..f2556fc5 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt @@ -118,4 +118,20 @@ H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ AR/0/ H/0/ \ No newline at end of file + N2/0/ H2O/0/ AR/0/ H/0/ + + +// ***************************************************************************** +// CH2O subset * +// ***************************************************************************** +// + +// general pressure dependency: +//HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 +HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 + PLOG / 1 9.9E11 -0.865 16755 / + PLOG / 9.9 7.2E12 -0.865 16755 / + PLOG / 19.7 1.3E13 -0.865 16755 / + PLOG / 49.3 2.9E13 -0.865 16755 / + PLOG / 98.7 5.3E13 -0.865 16755 / + diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt index 7160b97c..d2f07036 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt @@ -240,19 +240,6 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 -// 1 atm -// HCO = H + CO 9.9E11 -0.865 16755 0.0 0.0 0.0 -// 10 bar - HCO = H + CO 7.2E12 -0.865 16755 0.0 0.0 0.0 -// general pressure dependency -//HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 -// 20 bar -//HCO = H + CO 1.3E13 -0.865 16755 0.0 0.0 0.0 -// 50 bar -//HCO = H + CO 2.9E13 -0.865 16755 0.0 0.0 0.0 -// 100 bar -//HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 - HCO + H = CO + H2 1.1E14 0.000 0 0.0 0.0 0.0 HCO + O = CO + OH 3.0E13 0.000 0 0.0 0.0 0.0 HCO + O = CO2 + H 3.0E13 0.000 0 0.0 0.0 0.0 From e422ef424c508c06a630c67c8554f1e0f6fa59b2 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 00:14:42 -0400 Subject: [PATCH 36/63] Shuffling reactions in Glarborg C3 in order to get ready for PLOGing them. I am placing them in groupings, so that each grouping can be a PLOG array and there will be several duplicates. --- .../Glarborg/C3/reactions.full | 188 ++++++++++-------- 1 file changed, 101 insertions(+), 87 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index c588fa10..a6e578f1 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -65,166 +65,180 @@ Reactions: CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 + // (0.001 bar, 300 Date: Wed, 16 Mar 2011 00:20:39 -0400 Subject: [PATCH 37/63] Glarborg PLOG work: Adding 0 rates for missing duplicates. When a duplicate reaction is missing a rate at a certain pressure, I am giving it an entry with A,n,E = 0,0,0. --- .../Glarborg/C3/reactions.full | 25 +++++++++++++++++++ 1 file changed, 25 insertions(+) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index a6e578f1..d3453ffc 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -123,6 +123,9 @@ CO + OH = CO2 + H 9.3E07 1.100 0 0.0 0.0 0.0 // (650 bar, 300 Date: Wed, 16 Mar 2011 00:27:08 -0400 Subject: [PATCH 38/63] Glarborg PLOG: adding the pressures. Unfortunately Chemkin wants them in atm and these are in bar. The 1% error is probably not our largest though... --- .../Glarborg/C3/reactions.full | 120 +++++++++--------- 1 file changed, 60 insertions(+), 60 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index d3453ffc..baa6a1f8 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -67,156 +67,156 @@ Reactions: CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 // (0.001 bar, 300 Date: Wed, 16 Mar 2011 00:39:18 -0400 Subject: [PATCH 39/63] Glarborg PLOG: reformat the reactions into PLOG format --- .../Glarborg/C3/reactions.full | 265 ++++++------------ 1 file changed, 81 insertions(+), 184 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index baa6a1f8..69fb3d6f 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -66,201 +66,98 @@ Reactions: CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 Date: Wed, 16 Mar 2011 00:42:10 -0400 Subject: [PATCH 40/63] Glarborg PLOG: put the highest available P value as high-P limit. The line with the reaction on has to have the high-P limit in. I used the highest available P. --- .../kinetics_libraries/Glarborg/C3/reactions.full | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 69fb3d6f..7ca6d41e 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -67,7 +67,7 @@ Reactions: CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 // (0.001-2000 bar, 300 Date: Wed, 16 Mar 2011 11:19:29 -0400 Subject: [PATCH 41/63] Give well-skipping reaction a zero high-p limit. --- .../RMG_database/kinetics_libraries/Glarborg/C3/reactions.full | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 7ca6d41e..fec60a5a 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -67,7 +67,7 @@ Reactions: CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 // (0.001-2000 bar, 300 Date: Wed, 16 Mar 2011 11:45:59 -0400 Subject: [PATCH 42/63] Converted some more duplicates to PLOGs --- .../Glarborg/C3/reactions.full | 58 +++++++++---------- 1 file changed, 26 insertions(+), 32 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index fec60a5a..9eb042fe 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -184,18 +184,16 @@ HOCO = CO2 + H 2.0E71 -18.000 60000 CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 -// 1 atm -// HCO = H + CO 9.9E11 -0.865 16755 0.0 0.0 0.0 -// 10 bar - HCO = H + CO 7.2E12 -0.865 16755 0.0 0.0 0.0 + + // general pressure dependency //HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 -// 20 bar -//HCO = H + CO 1.3E13 -0.865 16755 0.0 0.0 0.0 -// 50 bar -//HCO = H + CO 2.9E13 -0.865 16755 0.0 0.0 0.0 -// 100 bar -//HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 +HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 + PLOG / 1 9.9E11 -0.865 16755 / + PLOG / 10 7.2E12 -0.865 16755 / + PLOG / 20 1.3E13 -0.865 16755 / + PLOG / 50 2.9E13 -0.865 16755 / + PLOG / 100 5.3E13 -0.865 16755 / HCO + H = CO + H2 1.1E14 0.000 0 0.0 0.0 0.0 HCO + O = CO + OH 3.0E13 0.000 0 0.0 0.0 0.0 @@ -239,29 +237,25 @@ CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 -// fit to FER/TRO06 ( 1 bar) -// CH3 + O2 = CH3OO 5.0E22 -3.850 2000 0.0 0.0 0.0 -// fit to FER/TRO06 (10 bar) + + +// fit to FER/TRO06 // -----------------------RMG WHY DO YOU HATE ME? - CH3 + O2 = CH3OO 3.4E21 -3.200 2300 0.0 0.0 0.0 -// fit to FER/TRO06 (20 bar) -//CH3 + O2 = CH3OO 4.1E20 -2.940 1900 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (20 bar) -//CH3 + O2 = CH3OO 3.3E29 -5.600 6850 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (50 bar) -//CH3 + O2 = CH3OO 2.8E18 -2.200 1400 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (50 bar) -//CH3 + O2 = CH3OO 5.6E28 -5.250 6850 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (100bar) -//CH3 + O2 = CH3OO 1.1E19 -2.300 1800 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (100bar) -//CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 -// // DUPLICATE + CH3 + O2 = CH3OO 1.1E19 -2.300 1800 0.0 0.0 0.0 + PLOG / 1 5.0E22 -3.850 2000 / + PLOG / 10 3.4E21 -3.200 2300 / + PLOG / 20 4.1E20 -2.940 1900 / + PLOG / 50 2.8E18 -2.200 1400 / + PLOG / 100 1.1E19 -2.300 1800 / +// DUPLICATE + +CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 + PLOG / 1 0.0 0.0 0 / + PLOG / 10 0.0 0.0 0 / + PLOG / 20 3.3E29 -5.600 6850 / + PLOG / 50 5.6E28 -5.250 6850 / + PLOG / 100 4.1E30 -5.700 8750 / +// DUPLICATE CH3 + HCO = CH4 + CO 2.8E13 0.000 0 0.0 0.0 0.0 From bb0b4d46d7049d439c451d56f31fa48715c0a4ba Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 11:46:15 -0400 Subject: [PATCH 43/63] Fix typo in one of the reactions. (This fix has been done in other files on other branches) --- .../RMG_database/kinetics_libraries/Glarborg/C3/reactions.full | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 9eb042fe..8f82d957 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -226,7 +226,7 @@ HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 CH2(S) + H2O = CH3 + OH 3.0E15 -0.600 0 0.0 0.0 0.0 - CH3 + HO2 = CH4 + H2O 1.2E05 2.228 -3020 0.0 0.0 0.0 + CH3 + HO2 = CH4 + O2 1.2E05 2.228 -3020 0.0 0.0 0.0 // RMG dislikes! replaced with Jasper //CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 From 128946e447e72358b7424ca6b60951d4ea8bdcbd Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 12:46:25 -0400 Subject: [PATCH 44/63] Converting more duplicates to PLOGs --- .../Glarborg/C3/reactions.full | 46 +++++++++---------- 1 file changed, 21 insertions(+), 25 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 8f82d957..c3e3e306 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -380,6 +380,7 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 + // 1 atm // CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 // 10 atm @@ -441,32 +442,27 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 // C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 -// 1 atm -//C2H4 + OH = CH3 + CH2O 1.8E06 1.680 2061 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3 + CH2O 2.4E09 0.560 6007 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3 + CH2O 3.3E11 0.000 9079 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3CHO + H 2.4E-2 3.910 1723 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3CHO + H 8.2E08 1.010 10507 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3CHO + H 1.4E33 -6.114 24907 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 +//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 + PLOG / 1 1.8E06 1.680 2061 / + PLOG / 10 2.4E09 0.560 6007 / + PLOG / 100 2.8E13 -0.500 11455 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 +C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 + PLOG / 1 2.4E-2 3.910 1723 / + PLOG / 10 8.2E08 1.010 10507 / + PLOG / 100 6.8E09 0.810 13867 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 +C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 + PLOG / 1 3.2E05 2.190 5256 / + PLOG / 10 1.9E08 1.430 7829 / + PLOG / 100 8.5E10 0.750 11491 / -// 1 atm -//C2H4 + OH = CH2CHOH + H 3.2E05 2.190 5256 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH2CHOH + H 1.9E08 1.430 7829 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CHOH + H 1.7E13 0.000 11527 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 // 1 atm //C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 From 005ae974e44e0fbc1d1d6c34ae775d6f7fea5c36 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 12:48:35 -0400 Subject: [PATCH 45/63] Another conversion - with some guesswork. This one was tricky, because the original published mechanism does not label some of the rates, and I had to guess what they were from what the numbers were similar to and what order they were in. This is the relevant section of the original file from doi:10.1016/j.proci.2008.06.188 !C2H4+OH=CH2CH2OH 6.0E37 -8.140 8043 ! JIM/GLA08 SEN/MIL06 1 atm ! DUPLICATE ! !C2H4+OH=CH2CH2OH 7.3E23 -6.910 2855 ! ! DUPLICATE ! !C2H4+OH=CH2CH2OH 6.0E37 -7.770 10736 ! JIM/GLA08 SEN/MIL06 10 atm ! DUPLICATE ! !C2H4+OH=CH2CH2OH 3.0E26 -4.870 2297 ! JIM/GLA08 SEN/MIL06 10 atm ! DUPLICATE ! !C2H4+OH=CH2CH2OH 6.0E37 -7.440 14269 ! ! DUPLICATE ! C2H4+OH=CH2CH2OH 2.4E20 -2.399 3294 ! JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K !C2H4+OH=CH2CH2OH 2.8E19 -2.410 1011 ! JIM/GLA08 SEN/MIL06 100 atm ! DUPLICATE ! --- .../Glarborg/C3/reactions.full | 32 ++++++++----------- 1 file changed, 14 insertions(+), 18 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index c3e3e306..f554455a 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -464,24 +464,20 @@ C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 PLOG / 100 8.5E10 0.750 11491 / -// 1 atm -//C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 7.3E23 -6.910 2855 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 6.0E37 -7.770 10736 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 -// // DUPLICATE -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 -// // DUPLICATE +// fit to 60 atm,600-900K with no duplicate +// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 + +C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 + PLOG / 1 6.0E37 -8.140 8043 / + PLOG / 10 6.0E37 -7.770 10736 / + PLOG / 100 6.0E37 -7.440 14269 / +// DUPLICATE + +C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 + PLOG / 1 7.3E23 -6.910 2855 / + PLOG / 10 3.0E26 -4.870 2297 / + PLOG / 100 2.8E19 -2.410 1011 / +// DUPLICATE C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 From a91ec31668e73f1d6fc01be2129323402af89484 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 13:04:21 -0400 Subject: [PATCH 46/63] One more conversion to PLOG, and some annotations. I'm not sure we can actually handle comments in the positions I've put them but it's useful to record somewhere that the high P limit is in fact the 100 atm estimate. --- .../Glarborg/C3/reactions.full | 33 +++++++++---------- 1 file changed, 16 insertions(+), 17 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index f554455a..c615d426 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -444,21 +444,21 @@ C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 // JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K // C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 +//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 // 100 atm PLOG / 1 1.8E06 1.680 2061 / PLOG / 10 2.4E09 0.560 6007 / PLOG / 100 2.8E13 -0.500 11455 / // JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K // C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 -C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 +C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 // 100 atm PLOG / 1 2.4E-2 3.910 1723 / PLOG / 10 8.2E08 1.010 10507 / PLOG / 100 6.8E09 0.810 13867 / // JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K // C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 -C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 +C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 // 100 atm PLOG / 1 3.2E05 2.190 5256 / PLOG / 10 1.9E08 1.430 7829 / PLOG / 100 8.5E10 0.750 11491 / @@ -467,13 +467,13 @@ C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 // fit to 60 atm,600-900K with no duplicate // C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 -C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 +C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 // 100 atm PLOG / 1 6.0E37 -8.140 8043 / PLOG / 10 6.0E37 -7.770 10736 / PLOG / 100 6.0E37 -7.440 14269 / // DUPLICATE -C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 +C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 // 100 atm PLOG / 1 7.3E23 -6.910 2855 / PLOG / 10 3.0E26 -4.870 2297 / PLOG / 100 2.8E19 -2.410 1011 / @@ -521,19 +521,18 @@ C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 -// 1 atm -//C2H2 + OH = CH3 + CO 1.3E09 0.730 2579 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH3 + CO 4.3E08 0.920 3736 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 -// 1 atm -//C2H2 + OH = HCCOH + H 2.4E06 2.000 12713 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = HCCOH + H 3.2E06 1.970 12810 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 +C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 // 100 atm + PLOG / 1 1.3E09 0.730 2579 / + PLOG / 10 4.3E08 0.920 3736 / + PLOG / 100 8.3E05 1.770 4697 / + + +C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 // 100 atm + PLOG / 1 2.4E06 2.000 12713 / + PLOG / 10 3.2E06 1.970 12810 / + PLOG / 100 7.3E06 1.890 13603 / + // 1 atm //C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 From a872f35fc6b537c4917090de081b099455460c3a Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 13:09:39 -0400 Subject: [PATCH 47/63] Three more conversions to PLOG --- .../Glarborg/C3/reactions.full | 50 +++++++------------ 1 file changed, 19 insertions(+), 31 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index c615d426..264ada73 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -534,37 +534,25 @@ C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 // 100 atm PLOG / 100 7.3E06 1.890 13603 / -// 1 atm -//C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 -// // DUPLICATE -// 1 atm -//C2H2 + OH = CHCHOH 3.5E31 -6.200 6635 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 1.5E24 -4.060 3261 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 4.5E31 -5.920 8761 0.0 0.0 0.0 -// // DUPLICATE -// 100 atm -// C2H2 + OH = CHCHOH 6.2E20 -2.800 2831 0.0 0.0 0.0 - // DUPLICATE -// 100 atm -// C2H2 + OH = CHCHOH 1.6E29 -4.910 9734 0.0 0.0 0.0 - // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 +C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 + PLOG / 1 1.9E44 -11.380 6299 / + PLOG / 10 1.5E24 -4.060 3261 / + PLOG / 100 6.2E20 -2.800 2831 / + PLOG / 1000 1.1E08 1.340 332 / // ">>100 atm" +// DUPLICATE + +C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 + PLOG / 1 3.5E31 -6.200 6635 / + PLOG / 10 4.5E31 -5.920 8761 / + PLOG / 100 1.6E29 -4.910 9734 / + PLOG / 1000 6.0E07 1.620 240 / // ">>100 atm" +// DUPLICATE + + +C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 // 100 atm + PLOG / 1 7.5E06 1.550 2106 / + PLOG / 10 5.1E06 1.650 3400 / + PLOG / 100 1.5E04 2.450 4477 / C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 From b2346e859220a795123f8fb9c4ef4821857f5765 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 13:19:36 -0400 Subject: [PATCH 48/63] Convert several more Glarborg expressions into PLOG --- .../Glarborg/C3/reactions.full | 105 +++++++----------- 1 file changed, 43 insertions(+), 62 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 264ada73..f2f152c6 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -667,12 +667,10 @@ C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 // 100 atm CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 +CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 + PLOG / 1 1.1E31 -6.153 51383 / + PLOG / 10 1.5E32 -6.168 52239 / + PLOG / 100 5.5E29 -5.057 52377 / CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 @@ -684,31 +682,21 @@ CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 + +CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 // (high-PL) + PLOG / 0.01 2.4E25 -4.800 43424 / + PLOG / 0.1 2.4E30 -5.860 46114 / + PLOG / 1 1.3E34 -6.570 49454 / + PLOG / 10 3.5E36 -6.920 52979 / + PLOG / 100 1.2E36 -6.480 55171 / + +CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 // (high-PL) + PLOG / 0.01 1.2E30 -6.070 41332 / + PLOG / 0.1 6.4E32 -6.570 44282 / + PLOG / 1 6.5E34 -6.870 47191 / + PLOG / 10 2.2E35 -6.760 49548 / + PLOG / 100 2.2E33 -5.970 50448 / + CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 @@ -717,12 +705,11 @@ CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 +//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 // 100 atm + PLOG / 1 5.7E17 -1.757 11067 / + PLOG / 10 1.1E14 -0.610 11422 / + PLOG / 100 1.5E-10 6.690 4868 / + //#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 @@ -731,18 +718,14 @@ CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 // CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 + +CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 // (high-PL) + PLOG / 0.01 6.9E14 -1.970 14584 / + PLOG / 0.1 2.0E16 -2.090 15197 / + PLOG / 1 6.5E18 -2.520 16436 / + PLOG / 10 8.2E19 -2.550 17263 / + PLOG / 100 1.3E20 -2.320 18012 / + CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 @@ -791,14 +774,13 @@ CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 // C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 // ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 +CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 // high p limit + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + +//CH3CH2OOH = CH3CH2O + OH CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 @@ -827,12 +809,11 @@ CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 -// 1 atm -//CH3CHO + OH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -//CH3CHOOH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 +// High-P rate is 100 atm +//CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + PLOG / 1 3.5E12 -0.947 979 / + PLOG / 10 3.5E13 -0.947 980 / + PLOG / 100 5.8E14 -1.012 1068 / CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 From ce81259eafe9a2a75fc456d0ca65994ce0ddae9f Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 13:29:09 -0400 Subject: [PATCH 49/63] Last (?) conversion to PLOG in Glarborg/C3/reactions.full --- .../kinetics_libraries/Glarborg/C3/reactions.full | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index f2f152c6..225939e4 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -819,14 +819,12 @@ CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 // high p li CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 // est = CH3OOH = CH3O + OH,high P limit) //CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 From bfcd800ff2cb2c0ae8618457cdc39fa89fa4a378 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 15:32:12 -0400 Subject: [PATCH 50/63] Moving comments to make more RMG-friendly --- .../Glarborg/C3/reactions.full | 56 ++++++++++++------- 1 file changed, 35 insertions(+), 21 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 225939e4..dd13cc4b 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -67,7 +67,8 @@ Reactions: CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 // (0.001-2000 bar, 300>100 atm rate C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 PLOG / 1 1.9E44 -11.380 6299 / PLOG / 10 1.5E24 -4.060 3261 / @@ -541,6 +548,7 @@ C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 PLOG / 1000 1.1E08 1.340 332 / // ">>100 atm" // DUPLICATE +// High-P limit rate is Garborg's >>100 atm rate C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 PLOG / 1 3.5E31 -6.200 6635 / PLOG / 10 4.5E31 -5.920 8761 / @@ -548,8 +556,8 @@ C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 PLOG / 1000 6.0E07 1.620 240 / // ">>100 atm" // DUPLICATE - -C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 // 100 atm +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 PLOG / 1 7.5E06 1.550 2106 / PLOG / 10 5.1E06 1.650 3400 / PLOG / 100 1.5E04 2.450 4477 / @@ -667,6 +675,7 @@ C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 // 100 atm CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 +// High-P limit rate is Garborg's 100 atm rate CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 PLOG / 1 1.1E31 -6.153 51383 / PLOG / 10 1.5E32 -6.168 52239 / @@ -682,15 +691,16 @@ CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - -CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 // (high-PL) +// High-P limit rate is Garborg's high-PL rate +CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 PLOG / 0.01 2.4E25 -4.800 43424 / PLOG / 0.1 2.4E30 -5.860 46114 / PLOG / 1 1.3E34 -6.570 49454 / PLOG / 10 3.5E36 -6.920 52979 / PLOG / 100 1.2E36 -6.480 55171 / -CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 // (high-PL) +// High-P limit rate is Garborg's high-PL rate +CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 PLOG / 0.01 1.2E30 -6.070 41332 / PLOG / 0.1 6.4E32 -6.570 44282 / PLOG / 1 6.5E34 -6.870 47191 / @@ -705,7 +715,8 @@ CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 // (high-P CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 -//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 // 100 atm +// High-P limit rate is Garborg's 100 atm rate +//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 PLOG / 1 5.7E17 -1.757 11067 / PLOG / 10 1.1E14 -0.610 11422 / PLOG / 100 1.5E-10 6.690 4868 / @@ -719,7 +730,8 @@ CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 // (high-P // CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 -CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 // (high-PL) +// High-P limit rate is Garborg's high-PL rate +CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 PLOG / 0.01 6.9E14 -1.970 14584 / PLOG / 0.1 2.0E16 -2.090 15197 / PLOG / 1 6.5E18 -2.520 16436 / @@ -774,8 +786,10 @@ CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 // (high-PL // C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 + // ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 // high p limit +// High-P limit rate is Garborg's high-PL rate +CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 1 2.0E35 -6.700 47450 / PLOG / 10 1.1E28 -4.150 46190 / PLOG / 50 2.8E26 -3.500 46340 / @@ -809,7 +823,7 @@ CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 // high p li CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 -// High-P rate is 100 atm +// High-P limit rate is Garborg's 100 atm rate //CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 PLOG / 1 3.5E12 -0.947 979 / PLOG / 10 3.5E13 -0.947 980 / @@ -820,6 +834,7 @@ CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 // high p li CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 // est = CH3OOH = CH3O + OH,high P limit) +// High-P limit rate is Garborg's high-PL rate //CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 1 2.0E35 -6.700 47450 / PLOG / 10 1.1E28 -4.150 46190 / @@ -859,7 +874,6 @@ CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 // high p li // CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 - OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 From 675d77909dbb995ee3551cbedacf8c3ca36e8bc7 Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 16:34:38 -0400 Subject: [PATCH 51/63] Two more conversions to PLOG --- .../Glarborg/C3/reactions.full | 24 +++++++++++-------- 1 file changed, 14 insertions(+), 10 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index dd13cc4b..0191110f 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -341,14 +341,12 @@ CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 CH3O + CH3O = CH3OH + CH2O 6.0E13 0.000 0 0.0 0.0 0.0 -// ( 1 bar) -// CH3OOH = CH3O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// (10 bar) -CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// (50 bar) -//CH3OOH = CH3O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// (high P limit) -//CH3OOH = CH3O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 +// High-P limit rate is Garborg's high-PL rate +CH3OOH = CH3O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + PLOG / 1000 2.2E17 -0.420 44622 / ! this is Glarborg's high-PL rate CH3OOH + H = CH2O + OH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 @@ -382,13 +380,19 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 +// Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. // 1 atm -// CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// CH2OOH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 // 10 atm //CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 // 100 atm //CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / // From cbecd8a1e164497db72ecd105e269a74ccb51aff Mon Sep 17 00:00:00 2001 From: Richard West Date: Wed, 16 Mar 2011 16:34:52 -0400 Subject: [PATCH 52/63] A couple of corrections to the new PLOG rates --- .../kinetics_libraries/Glarborg/C3/reactions.full | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 0191110f..8df3a080 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -152,7 +152,7 @@ HOCO = CO2 + H 2.8E58 -15.000 46500 0.0 0.0 0.0 // (1-100 bar, 300 Date: Fri, 18 Mar 2011 12:20:10 -0400 Subject: [PATCH 53/63] Moved 3 reactions into pdepreactions in Glarborg/C1 These were CO + OH = CO2 + H CO + OH = HOCO HOCO = CO2 + H The PLOG rates came from C3/reactions.full --- .../Glarborg/C1/pdepreactions.txt | 102 +++++++++++ .../Glarborg/C1/reactions.txt | 158 ------------------ 2 files changed, 102 insertions(+), 158 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt index f2556fc5..b24aa935 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt @@ -135,3 +135,105 @@ HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 PLOG / 49.3 2.9E13 -0.865 16755 / PLOG / 98.7 5.3E13 -0.865 16755 / + +// +// ***************************************************************************** +// CO/CO2 subset * +// ***************************************************************************** +// + + +// (0.001-2000 bar, 300 Date: Thu, 24 Mar 2011 12:55:50 -0400 Subject: [PATCH 54/63] Plog reactions removed from reactions.txt file to pdepreactions.txt file. C2H5O species renamed to CH3CH2O in C1 library to match naming system in C2 and C3 libraries. --- .../Glarborg/C1/pdepreactions.txt | 83 +++- .../Glarborg/C1/reactions.txt | 107 +++-- .../Glarborg/C1/species.txt | 10 +- .../Glarborg/C2/pdepreactions.txt | 292 ++++++++++++- .../Glarborg/C2/reactions.txt | 395 +---------------- .../Glarborg/C3/pdepreactions.txt | 291 +++++++++++++ .../Glarborg/C3/reactions.txt | 399 +----------------- .../kinetics_libraries/Glarborg/C3/readme.txt | 4 + 8 files changed, 741 insertions(+), 840 deletions(-) create mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt index b24aa935..aad62b5a 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt @@ -122,26 +122,8 @@ H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 // ***************************************************************************** -// CH2O subset * +// PLOG Reactions: CO/CO2 subset * // ***************************************************************************** -// - -// general pressure dependency: -//HCO = H + CO 9.83E11*P[bar]^0.865 -0.865 16755 0.0 0.0 0.0 -HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 - PLOG / 1 9.9E11 -0.865 16755 / - PLOG / 9.9 7.2E12 -0.865 16755 / - PLOG / 19.7 1.3E13 -0.865 16755 / - PLOG / 49.3 2.9E13 -0.865 16755 / - PLOG / 98.7 5.3E13 -0.865 16755 / - - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - // (0.001-2000 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// 10 atm +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt index 836d3336..9bc1ba85 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt @@ -5,15 +5,26 @@ A: mol/cm3/s E: cal/mol Reactions: + + + +// Glarborg, +// +// ***************************************************************************** +// H2/O2 subset * +// ***************************************************************************** +// + H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - + + H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 -// DUPLICATE + // DUPLICATE O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 -// DUPLICATE + // DUPLICATE OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 @@ -35,21 +46,21 @@ Reactions: // Instead here is a rate from Baulch et al JPCRF 1994 as reported by // http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 // although the valid temperature range is not very large... - HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 + HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE + // DUPLICATE HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE + // DUPLICATE H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE + // DUPLICATE H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE + // DUPLICATE // // ***************************************************************************** @@ -61,14 +72,14 @@ Reactions: CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 - HOCO + OH = CO2 + H2O 4.6E12 0.000 -89 0.0 0.0 0.0 - // // DUPLICATE + // DUPLICATE HOCO + OH = CO2 + H2O 9.5E06 2.000 -89 0.0 0.0 0.0 - // // DUPLICATE + // DUPLICATE HOCO + OH = CO + H2O2 1.0E13 0.000 0 0.0 0.0 0.0 HOCO + O2 = CO2 + HO2 9.9E11 0.000 0 0.0 0.0 0.0 + // // ***************************************************************************** // CH2O subset * @@ -78,7 +89,10 @@ Reactions: CH2O + H = HCO + H2 4.1E08 1.470 2444 0.0 0.0 0.0 CH2O + O = HCO + OH 4.2E11 0.570 2760 0.0 0.0 0.0 CH2O + O2 = HCO + HO2 2.4E05 2.500 36461 0.0 0.0 0.0 + +//SCRATCH: RMG doesn't like this rate; cfg replaced it with baulch CH2O + OH = HCO + H2O 7.8E07 1.630 -1055 0.0 0.0 0.0 +//CH2O + OH = HCO + H2O 4.9E12 0.0 -79.5 0.0 0.0 0.0 CH2O + HO2 = HCO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 CH2O + CH3 = HCO + CH4 3.2E01 3.360 4310 0.0 0.0 0.0 @@ -111,35 +125,19 @@ Reactions: CH3 + O = H2 + CO + H 1.5E13 0.000 0 0.0 0.0 0.0 CH3 + OH = CH2 + H2O 1.1E03 3.000 2780 0.0 0.0 0.0 CH2(S) + H2O = CH3 + OH 3.0E15 -0.600 0 0.0 0.0 0.0 + + + CH3 + HO2 = CH4 + O2 1.2E05 2.228 -3020 0.0 0.0 0.0 +// RMG dislikes! replaced with Jasper //CH3 + HO2 = CH4 + O2 2.5E08 1.250 -1630 0.0 0.0 0.0 - CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 - CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 +//CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 + +// replace with Jasper +CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +// CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 -// fit to FER/TRO06 ( 1 bar) -// CH3 + O2 = CH3OO 5.0E22 -3.850 2000 0.0 0.0 0.0 -// fit to FER/TRO06 (10 bar) -CH3 + O2 = CH3OO 3.4E21 -3.200 2300 0.0 0.0 0.0 -// fit to FER/TRO06 (20 bar) -//CH3 + O2 = CH3OO 4.1E20 -2.940 1900 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (20 bar) -//CH3 + O2 = CH3OO 3.3E29 -5.600 6850 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (50 bar) -//CH3 + O2 = CH3OO 2.8E18 -2.200 1400 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (50 bar) -//CH3 + O2 = CH3OO 5.6E28 -5.250 6850 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (100bar) -//CH3 + O2 = CH3OO 1.1E19 -2.300 1800 0.0 0.0 0.0 -// // DUPLICATE -// fit to FER/TRO06 (100bar) -//CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 -// // DUPLICATE - CH3 + HCO = CH4 + CO 2.8E13 0.000 0 0.0 0.0 0.0 CH3 + CH3 = C2H5 + H 5.4E13 0.000 16055 0.0 0.0 0.0 @@ -157,11 +155,10 @@ CH3 + O2 = CH3OO 3.4E21 -3.200 2300 0.0 0.0 0.0 CH2 + O2 = CO + OH + H 1.6E21 -3.300 2867 0.0 0.0 0.0 CH2 + CO2 = CO + CH2O 1.0E11 0.000 1000 0.0 0.0 0.0 -// CH2(S) + N2 = CH2 + N2 1.3E13 0.000 430 0.0 0.0 0.0 -//CH2(S) + AR = CH2 + AR 1.5E13 0.000 884 0.0 0.0 0.0 + CH2(S) + H = CH2 + H 2.0E14 0.000 0 0.0 0.0 0.0 // CH2(S) + H = CH + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH2(S) + O = CO + H + H 3.0E13 0.000 0 0.0 0.0 0.0 + CH2(S) + O = CO + H + H 3.0E13 0.000 0 0.0 0.0 0.0 CH2(S) + OH = CH2O + H 3.0E13 0.000 0 0.0 0.0 0.0 CH2(S) + O2 = CO + OH + H 7.0E13 0.000 0 0.0 0.0 0.0 CH2(S) + H2O = CH2 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 @@ -197,9 +194,9 @@ CH3 + O2 = CH3OO 3.4E21 -3.200 2300 0.0 0.0 0.0 CH2OH + HO2 = CH2O + H2O2 1.2E13 0.000 0 0.0 0.0 0.0 CH2OH + O2 = CH2O + HO2 7.2E13 0.000 3736 0.0 0.0 0.0 - // // DUPLICATE + // DUPLICATE CH2OH + O2 = CH2O + HO2 2.9E16 -1.500 0 0.0 0.0 0.0 - // // DUPLICATE + // DUPLICATE CH2OH + HCO = CH3OH + CO 1.0E13 0.000 0 0.0 0.0 0.0 CH2OH + HCO = CH2O + CH2O 1.5E13 0.000 0 0.0 0.0 0.0 @@ -224,23 +221,14 @@ CH3 + O2 = CH3OO 3.4E21 -3.200 2300 0.0 0.0 0.0 CH3O + CH3O = CH3OH + CH2O 6.0E13 0.000 0 0.0 0.0 0.0 -// ( 1 bar) -// CH3OOH = CH3O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// (10 bar) -CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// (50 bar) -//CH3OOH = CH3O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// (high P limit) -//CH3OOH = CH3O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3OOH + H = CH2OOH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 + CH3OOH + H = CH2O + OH + H2 5.4E10 0.000 1860 0.0 0.0 0.0 CH3OOH + H = CH3OO + H2 5.4E10 0.000 1860 0.0 0.0 0.0 CH3OOH + H = CH3O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3OOH + O = CH2OOH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3OOH + O = CH2O + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 CH3OOH + O = CH3OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 CH3OOH + OH = CH3OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3OOH + OH = CH2OOH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3OOH + OH = CH2O + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 CH3OOH + HO2 = CH3OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 CH3OO + H = CH3O + OH 1.0E14 0.000 0 0.0 0.0 0.0 @@ -256,17 +244,18 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3OO + CH3O = CH2O + CH3OOH 3.0E11 0.000 0 0.0 0.0 0.0 CH3OO + CH3OH = CH3OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 CH3OO + CH3OO = CH3O + CH3O + O2 1.1E18 -2.400 1800 0.0 0.0 0.0 - // // DUPLICATE + // DUPLICATE CH3OO + CH3OO = CH3O + CH3O + O2 7.0E10 0.000 800 0.0 0.0 0.0 - // // DUPLICATE + // DUPLICATE CH3OO + CH3OO = CH3OH + CH2O + O2 2.0E11 -0.550 -1600 0.0 0.0 0.0 - CH3OO + C2H5 = CH3O + C2H5O 5.1E12 0.000 -1410 0.0 0.0 0.0 + CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 // 1 atm -// CH2OOH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 // 10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 // 100 atm //CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 + \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/species.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/species.txt index 275768c2..0e39cd06 100755 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/species.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/species.txt @@ -123,8 +123,14 @@ C2H5 2 C 0 {1,S} -C2H5O -1 C 0 {2,S} +//C2H5O +//1 C 0 {2,S} +//2 C 0 {1,S} {3,S} +//3 O 1 {2,S} + +// replacement for C2H5O +CH3CH2O +1 C 0 {2,S} 2 C 0 {1,S} {3,S} 3 O 1 {2,S} diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt index eb9de57b..98acb564 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt @@ -118,4 +118,294 @@ H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ AR/0/ H/0/ \ No newline at end of file + N2/0/ H2O/0/ AR/0/ H/0/ + +// ***************************************************************************** +// PLOG Reactions: CO/CO2 subset * +// ***************************************************************************** + +// (0.001-2000 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// 10 atm +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / + +// ***************************************************************************** +// PLOG Reactions: C2 subset * +// ***************************************************************************** + + + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 + PLOG / 1 1.8E06 1.680 2061 / + PLOG / 10 2.4E09 0.560 6007 / + PLOG / 100 2.8E13 -0.500 11455 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 + PLOG / 1 2.4E-2 3.910 1723 / + PLOG / 10 8.2E08 1.010 10507 / + PLOG / 100 6.8E09 0.810 13867 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 + PLOG / 1 3.2E05 2.190 5256 / + PLOG / 10 1.9E08 1.430 7829 / + PLOG / 100 8.5E10 0.750 11491 / + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 + PLOG / 1 6.0E37 -8.140 8043 / + PLOG / 10 6.0E37 -7.770 10736 / + PLOG / 100 6.0E37 -7.440 14269 / +// DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 + PLOG / 1 7.3E23 -6.910 2855 / + PLOG / 10 3.0E26 -4.870 2297 / + PLOG / 100 2.8E19 -2.410 1011 / +// DUPLICATE +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 + PLOG / 1 1.3E09 0.730 2579 / + PLOG / 10 4.3E08 0.920 3736 / + PLOG / 100 8.3E05 1.770 4697 / + + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 + PLOG / 1 2.4E06 2.000 12713 / + PLOG / 10 3.2E06 1.970 12810 / + PLOG / 100 7.3E06 1.890 13603 / + +// High-P limit rate is Garborg's >>100 atm rate +C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 + PLOG / 1 1.9E44 -11.380 6299 / + PLOG / 10 1.5E24 -4.060 3261 / + PLOG / 100 6.2E20 -2.800 2831 / + PLOG / 1000 1.1E08 1.340 332 / // ">>100 atm" +// DUPLICATE + +// High-P limit rate is Garborg's >>100 atm rate +C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 + PLOG / 1 3.5E31 -6.200 6635 / + PLOG / 10 4.5E31 -5.920 8761 / + PLOG / 100 1.6E29 -4.910 9734 / + PLOG / 1000 6.0E07 1.620 240 / // ">>100 atm" +// DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 + PLOG / 1 7.5E06 1.550 2106 / + PLOG / 10 5.1E06 1.650 3400 / + PLOG / 100 1.5E04 2.450 4477 / + + // High-P limit rate is Garborg's 100 atm rate +CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 + PLOG / 1 1.1E31 -6.153 51383 / + PLOG / 10 1.5E32 -6.168 52239 / + PLOG / 100 5.5E29 -5.057 52377 / + + // High-P limit rate is Garborg's high-PL rate +CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 + PLOG / 0.01 2.4E25 -4.800 43424 / + PLOG / 0.1 2.4E30 -5.860 46114 / + PLOG / 1 1.3E34 -6.570 49454 / + PLOG / 10 3.5E36 -6.920 52979 / + PLOG / 100 1.2E36 -6.480 55171 / + +// High-P limit rate is Garborg's high-PL rate +CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 + PLOG / 0.01 1.2E30 -6.070 41332 / + PLOG / 0.1 6.4E32 -6.570 44282 / + PLOG / 1 6.5E34 -6.870 47191 / + PLOG / 10 2.2E35 -6.760 49548 / + PLOG / 100 2.2E33 -5.970 50448 / + + // High-P limit rate is Garborg's 100 atm rate +//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 + PLOG / 1 5.7E17 -1.757 11067 / + PLOG / 10 1.1E14 -0.610 11422 / + PLOG / 100 1.5E-10 6.690 4868 / + +// High-P limit rate is Garborg's high-PL rate +CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 + PLOG / 0.01 6.9E14 -1.970 14584 / + PLOG / 0.1 2.0E16 -2.090 15197 / + PLOG / 1 6.5E18 -2.520 16436 / + PLOG / 10 8.2E19 -2.550 17263 / + PLOG / 100 1.3E20 -2.320 18012 / + +// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) +// High-P limit rate is Garborg's high-PL rate +CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + +// High-P limit rate is Garborg's 100 atm rate +//CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + PLOG / 1 3.5E12 -0.947 979 / + PLOG / 10 3.5E13 -0.947 980 / + PLOG / 100 5.8E14 -1.012 1068 / + +// est = CH3OOH = CH3O + OH,high P limit) +// High-P limit rate is Garborg's high-PL rate +//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt index e1577d75..d45b37bb 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt @@ -19,7 +19,7 @@ Reactions: H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 + H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 // DUPLICATE @@ -71,165 +71,6 @@ Reactions: CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 @@ -765,13 +471,6 @@ C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 @@ -782,32 +481,6 @@ CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 @@ -815,13 +488,6 @@ CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - //#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 @@ -829,18 +495,6 @@ CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 // CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 @@ -889,21 +543,13 @@ CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 // C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CHO+OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 + CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHO+OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 + CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHO+OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 + CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 @@ -925,26 +571,10 @@ CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 -// 1 atm -// CH3CHO+OH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -//CH3CHO+OH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHO+OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 @@ -982,7 +612,6 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 -// not sure what this is about! // HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 //HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 //HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 @@ -993,3 +622,9 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 // HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 //HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 // HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 + + + + + + \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt index 18dce5ee..3f4745d6 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt @@ -156,3 +156,294 @@ H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 N2/0/ H2O/0/ AR/0/ H/0/ + + +// ***************************************************************************** +// PLOG Reactions: CO/CO2 subset * +// ***************************************************************************** + +// (0.001-2000 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 +// 10 atm +//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 +// 100 atm +//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// However, if it did exist, it would look something like this in PLOG form: +// // High-P limit rate is Garborg's 100 atm rate +// CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 +// PLOG / 1 2.4E12 -0.925 1567 / +// PLOG / 10 2.5E13 -0.927 1579 / +// PLOG / 100 7.0E14 -1.064 1744 / + +// ***************************************************************************** +// PLOG Reactions: C2 subset * +// ***************************************************************************** + + + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3+CH2O 3.3E11 0.000 9079 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 + PLOG / 1 1.8E06 1.680 2061 / + PLOG / 10 2.4E09 0.560 6007 / + PLOG / 100 2.8E13 -0.500 11455 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH3CHO+H 1.4E33 -6.114 24907 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 + PLOG / 1 2.4E-2 3.910 1723 / + PLOG / 10 8.2E08 1.010 10507 / + PLOG / 100 6.8E09 0.810 13867 / + +// JIM/GLA08 fit to SEN/MIL06 60 atm,600-900K +// C2H4+OH=CH2CHOH+H 1.7E13 0.000 11527 +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 + PLOG / 1 3.2E05 2.190 5256 / + PLOG / 10 1.9E08 1.430 7829 / + PLOG / 100 8.5E10 0.750 11491 / + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 + PLOG / 1 6.0E37 -8.140 8043 / + PLOG / 10 6.0E37 -7.770 10736 / + PLOG / 100 6.0E37 -7.440 14269 / +// DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 + PLOG / 1 7.3E23 -6.910 2855 / + PLOG / 10 3.0E26 -4.870 2297 / + PLOG / 100 2.8E19 -2.410 1011 / +// DUPLICATE +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 + PLOG / 1 1.3E09 0.730 2579 / + PLOG / 10 4.3E08 0.920 3736 / + PLOG / 100 8.3E05 1.770 4697 / + + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 + PLOG / 1 2.4E06 2.000 12713 / + PLOG / 10 3.2E06 1.970 12810 / + PLOG / 100 7.3E06 1.890 13603 / + +// High-P limit rate is Garborg's >>100 atm rate +C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 + PLOG / 1 1.9E44 -11.380 6299 / + PLOG / 10 1.5E24 -4.060 3261 / + PLOG / 100 6.2E20 -2.800 2831 / + PLOG / 1000 1.1E08 1.340 332 / // ">>100 atm" +// DUPLICATE + +// High-P limit rate is Garborg's >>100 atm rate +C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 + PLOG / 1 3.5E31 -6.200 6635 / + PLOG / 10 4.5E31 -5.920 8761 / + PLOG / 100 1.6E29 -4.910 9734 / + PLOG / 1000 6.0E07 1.620 240 / // ">>100 atm" +// DUPLICATE + +// High-P limit rate is Garborg's 100 atm rate +C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 + PLOG / 1 7.5E06 1.550 2106 / + PLOG / 10 5.1E06 1.650 3400 / + PLOG / 100 1.5E04 2.450 4477 / + + // High-P limit rate is Garborg's 100 atm rate +CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 + PLOG / 1 1.1E31 -6.153 51383 / + PLOG / 10 1.5E32 -6.168 52239 / + PLOG / 100 5.5E29 -5.057 52377 / + + // High-P limit rate is Garborg's high-PL rate +CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 + PLOG / 0.01 2.4E25 -4.800 43424 / + PLOG / 0.1 2.4E30 -5.860 46114 / + PLOG / 1 1.3E34 -6.570 49454 / + PLOG / 10 3.5E36 -6.920 52979 / + PLOG / 100 1.2E36 -6.480 55171 / + +// High-P limit rate is Garborg's high-PL rate +CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 + PLOG / 0.01 1.2E30 -6.070 41332 / + PLOG / 0.1 6.4E32 -6.570 44282 / + PLOG / 1 6.5E34 -6.870 47191 / + PLOG / 10 2.2E35 -6.760 49548 / + PLOG / 100 2.2E33 -5.970 50448 / + + // High-P limit rate is Garborg's 100 atm rate +//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 + PLOG / 1 5.7E17 -1.757 11067 / + PLOG / 10 1.1E14 -0.610 11422 / + PLOG / 100 1.5E-10 6.690 4868 / + +// High-P limit rate is Garborg's high-PL rate +CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 + PLOG / 0.01 6.9E14 -1.970 14584 / + PLOG / 0.1 2.0E16 -2.090 15197 / + PLOG / 1 6.5E18 -2.520 16436 / + PLOG / 10 8.2E19 -2.550 17263 / + PLOG / 100 1.3E20 -2.320 18012 / + +// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) +// High-P limit rate is Garborg's high-PL rate +CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / + +// High-P limit rate is Garborg's 100 atm rate +//CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 + PLOG / 1 3.5E12 -0.947 979 / + PLOG / 10 3.5E13 -0.947 980 / + PLOG / 100 5.8E14 -1.012 1068 / + +// est = CH3OOH = CH3O + OH,high P limit) +// High-P limit rate is Garborg's high-PL rate +//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 + PLOG / 1 2.0E35 -6.700 47450 / + PLOG / 10 1.1E28 -4.150 46190 / + PLOG / 50 2.8E26 -3.500 46340 / diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt index d97f1a96..2aba7e55 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt @@ -71,165 +71,6 @@ Reactions: CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 @@ -764,13 +471,6 @@ C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 @@ -781,32 +481,6 @@ CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 @@ -814,13 +488,6 @@ CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - //#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 @@ -828,18 +495,6 @@ CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 // CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 @@ -888,14 +543,6 @@ CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 // C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 @@ -924,26 +571,10 @@ CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 -// 1 atm -//CH3CHO + OH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -//CH3CHOOH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 @@ -1094,8 +725,7 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 H2CCCH2 + CH3 = H2CCCH + CH4 1.3E12 0.000 7700 0.0 0.0 0.0 H2CCCH2 + C2H = C2H2 + H2CCCH 1.0E13 0.000 0 0.0 0.0 0.0 C2H2 + CH3 = H3CCCH + H 2.6E09 1.100 13644 0.0 0.0 0.0 - H3CCCH + H = H2CCCH + H2 3.0E07 2.000 5000 0.0 0.0 0.0 - + H3CCCH + H = H2CCCH + H2 3.0E07 2.000 5000 0.0 0.0 0 H3CCCH + O = HCCO + CH3 2.0E13 0.000 2250 0.0 0.0 0.0 H3CCCH + O = C2H4 + CO 5.8E12 0.000 2250 0.0 0.0 0.0 H3CCCH + OH = H2CCCH + H2O 2.0E07 2.000 1000 0.0 0.0 0.0 @@ -1103,9 +733,9 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 H3CCCH + CH3 = H2CCCH + CH4 1.8E12 0.000 7700 0.0 0.0 0.0 H3CCCH + C2H = C2H2 + H2CCCH 1.0E13 0.000 0 0.0 0.0 0.0 -// cC3H4 = H2CCCH2 1.5E14 0.000 50450 0.0 0.0 0.0 + // cC3H4 = H2CCCH2 1.5E14 0.000 50450 0.0 0.0 0.0 //cC3H4 = H3CCCH 1.2E15 0.000 43730 0.0 0.0 0.0 - + C2H2 + CH2 = H2CCCH + H 1.2E13 0.000 6621 0.0 0.0 0.0 C2H2 + CH2(S) = H2CCCH + H 1.8E14 0.000 0 0.0 0.0 0.0 C2H2 + HCCO = H2CCCH + CO 1.0E11 0.000 3000 0.0 0.0 0.0 @@ -1113,11 +743,14 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 H2CCCH = C3H2 + H 5.2E12 0.000 78447 0.0 0.0 0.0 + + H2CCCH + H = C3H2 + H2 5.0E13 0.000 1000 0.0 0.0 0.0 H2CCCH + O = CH2O + C2H 1.4E14 0.000 0 0.0 0.0 0.0 H2CCCH + OH = C3H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 H2CCCH + OH = CH2O + C2H2 2.0E13 0.000 0 0.0 0.0 0.0 + H2CCCH + OH = C2H3 + HCO 2.0E13 0.000 0 0.0 0.0 0.0 H2CCCH + HO2 = H2CCCH2 + O2 3.0E11 0.000 0 0.0 0.0 0.0 @@ -1130,3 +763,17 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 C3H2 + O = C2H2 + CO 1.0E14 0.000 0 0.0 0.0 0.0 C3H2 + OH = C2H2 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 C3H2 + O2 = HCCO + CO + H 2.0E12 0.000 1000 0.0 0.0 0.0 + + + + + + + + + + + + + + \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt new file mode 100644 index 00000000..9e62be12 --- /dev/null +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/readme.txt @@ -0,0 +1,4 @@ +bla: original reactions list +new_file: original reactions list with spaced formatting +new_file.txt.new: truncated reactions list modified from new_file +reactions.txt: same as new_file.txt.new but for RMG \ No newline at end of file From 467b2850baecad80f2af74dc22e8a06b4f94e8cb Mon Sep 17 00:00:00 2001 From: Michael Harper Date: Mon, 14 Mar 2011 16:04:44 -0400 Subject: [PATCH 55/63] Correcting CH3+HO2=CH3O+OH kinetics in Glarborg libraries The Jasper et al. kinetics for the CH3 + HO2 = CH3O + OH reaction were incorrect for four of the Glarborg reaction libraries. The kinetics were reported as such (doi: 10.1016/j.proci.2008.05.036): k1a = 7.679 x 10^-12 (T/298K)^0.2688 exp(346.0 K /T) cm3 molecule-1 s-1 The current A value in all four libraries is the per-molecule A multiplied by Avogadro's number; however, one also needs to divide by 298^0.2688 as RMG's reference temperature for the T^n term is 1 K. Furthermore, three of the libraries have the incorrect sign for the activation energy; the Ea should be negative. This commit resolves the issue. Thanks to Yushi Suzuki for pointing out the error! When applying this patch to the glarborgplog branch, I updated all instances of these rates (including the temporary files) Signed-off-by: Richard West --- .../RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt | 2 +- .../RMG_database/kinetics_libraries/Glarborg/C2/reactions.full | 2 +- .../RMG_database/kinetics_libraries/Glarborg/C2/reactions.light | 2 +- .../RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt | 2 +- .../kinetics_libraries/Glarborg/C2_light/reactions.full | 2 +- .../kinetics_libraries/Glarborg/C2_light/reactions.light | 2 +- .../kinetics_libraries/Glarborg/C2_light/reactions.txt | 2 +- databases/RMG_database/kinetics_libraries/Glarborg/C3/bla.txt | 2 +- .../RMG_database/kinetics_libraries/Glarborg/C3/reactions.full | 2 +- .../RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt | 2 +- .../kinetics_libraries/Glarborg/C3_light/reactions.txt | 2 +- 11 files changed, 11 insertions(+), 11 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt index 9bc1ba85..4fe1604f 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt @@ -133,7 +133,7 @@ Reactions: //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.full index a550f2d2..86904a0c 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.full @@ -298,7 +298,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.light b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.light index 74a77c66..4daab937 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.light +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.light @@ -294,7 +294,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt index d45b37bb..3faa564a 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt @@ -133,7 +133,7 @@ Reactions: //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full index a550f2d2..86904a0c 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full @@ -298,7 +298,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light index 74a77c66..4daab937 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light @@ -294,7 +294,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt index a5c0e027..8ec71d35 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt @@ -300,7 +300,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/bla.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/bla.txt index c588fa10..6713d831 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/bla.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/bla.txt @@ -298,7 +298,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index 8df3a080..bdef75ac 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -233,7 +233,7 @@ HCO = H + CO 5.3E13 -0.865 16755 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt index 2aba7e55..8e928be4 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt @@ -133,7 +133,7 @@ Reactions: //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt index 61b5b6fe..826112d7 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt @@ -304,7 +304,7 @@ HOCO = CO2 + H 2.2E70 -18.000 60000 0.0 0.0 0.0 //CH3 + HO2 = CH4 + O2 1.8E03 2.830 -3730 0.0 0.0 0.0 // replace with Jasper -CH3 + HO2 = CH3O + OH 4.6E12 0.2688 687 0.0 0.0 0.0 +CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0.0 // CH3 + HO2 = CH3O + OH 2.0E13 0.000 1075 0.0 0.0 0.0 CH3 + O2 = CH3O + O 7.5E12 0.000 28297 0.0 0.0 0.0 CH3 + O2 = CH2O + OH 1.9E11 0.000 9842 0.0 0.0 0.0 From 615c4655049d9721ecfd2222cad0387f8b9dde2c Mon Sep 17 00:00:00 2001 From: Richard West Date: Fri, 25 Mar 2011 15:10:32 -0400 Subject: [PATCH 56/63] Remove duplicated commented reactions from reactions.txt files. These have been moved (still commented) to the pdepreactions.txt files. --- .../kinetics_libraries/Glarborg/C1/reactions.txt | 7 ------- .../kinetics_libraries/Glarborg/C2/reactions.txt | 8 -------- .../kinetics_libraries/Glarborg/C2_light/reactions.txt | 7 ------- .../kinetics_libraries/Glarborg/C3/reactions.txt | 10 +--------- 4 files changed, 1 insertion(+), 31 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt index 4fe1604f..18b163e9 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt @@ -252,10 +252,3 @@ CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0. CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 -// 1 atm -// CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt index 3faa564a..3ba63bb3 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/reactions.txt @@ -252,14 +252,6 @@ CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0. CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 -// 1 atm -// CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - // // ***************************************************************************** diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt index 8ec71d35..17dd817c 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt @@ -434,13 +434,6 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 -// 1 atm -// CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2O + OH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2O + OH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - // diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt index 8e928be4..f572e69d 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt @@ -252,14 +252,6 @@ CH3 + HO2 = CH3O + OH 1.0E12 0.2688 -687.5 0.0 0.0 0. CH3OO + C2H5 = CH3O + CH3CH2O 5.1E12 0.000 -1410 0.0 0.0 0.0 CH3OO + C2H6 = CH3OOH + C2H5 1.9E01 3.640 17100 0.0 0.0 0.0 -// 1 atm -// CH2O + OH => CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -//CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - // // ***************************************************************************** @@ -776,4 +768,4 @@ C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 - \ No newline at end of file + From 3d17192e8c9cd721aa7be2d8371730b8711c9044 Mon Sep 17 00:00:00 2001 From: Richard West Date: Fri, 25 Mar 2011 15:11:56 -0400 Subject: [PATCH 57/63] Move comments from plog lines. Not sure how RMG (or chemkin) cope with comments on these lines, so moving them to be safe. --- .../kinetics_libraries/Glarborg/C2/pdepreactions.txt | 9 ++++++--- .../kinetics_libraries/Glarborg/C3/pdepreactions.txt | 9 ++++++--- 2 files changed, 12 insertions(+), 6 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt index 98acb564..28f1b91a 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt @@ -256,11 +256,12 @@ CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 // DUPLICATE // High-P limit rate is Garborg's high-PL rate +// 1000 atm rate is Glarborg's high-PL rate CH3OOH = CH3O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 1 2.0E35 -6.700 47450 / PLOG / 10 1.1E28 -4.150 46190 / PLOG / 50 2.8E26 -3.500 46340 / - PLOG / 1000 2.2E17 -0.420 44622 / ! this is Glarborg's high-PL rate + PLOG / 1000 2.2E17 -0.420 44622 / // Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. // 1 atm @@ -333,19 +334,21 @@ C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 PLOG / 100 7.3E06 1.890 13603 / // High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 PLOG / 1 1.9E44 -11.380 6299 / PLOG / 10 1.5E24 -4.060 3261 / PLOG / 100 6.2E20 -2.800 2831 / - PLOG / 1000 1.1E08 1.340 332 / // ">>100 atm" + PLOG / 1000 1.1E08 1.340 332 / // DUPLICATE // High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 PLOG / 1 3.5E31 -6.200 6635 / PLOG / 10 4.5E31 -5.920 8761 / PLOG / 100 1.6E29 -4.910 9734 / - PLOG / 1000 6.0E07 1.620 240 / // ">>100 atm" + PLOG / 1000 6.0E07 1.620 240 / // DUPLICATE // High-P limit rate is Garborg's 100 atm rate diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt index 3f4745d6..7dea663e 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt @@ -294,11 +294,12 @@ CH3 + O2 = CH3OO 4.1E30 -5.700 8750 0.0 0.0 0.0 // DUPLICATE // High-P limit rate is Garborg's high-PL rate +// 1000 atm rate is Glarborg's high-PL rate CH3OOH = CH3O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 1 2.0E35 -6.700 47450 / PLOG / 10 1.1E28 -4.150 46190 / PLOG / 50 2.8E26 -3.500 46340 / - PLOG / 1000 2.2E17 -0.420 44622 / ! this is Glarborg's high-PL rate + PLOG / 1000 2.2E17 -0.420 44622 / // Since CFG converted all CH2OOH into CH2O + OH, this reaction is redundant. // 1 atm @@ -371,19 +372,21 @@ C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 PLOG / 100 7.3E06 1.890 13603 / // High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 PLOG / 1 1.9E44 -11.380 6299 / PLOG / 10 1.5E24 -4.060 3261 / PLOG / 100 6.2E20 -2.800 2831 / - PLOG / 1000 1.1E08 1.340 332 / // ">>100 atm" + PLOG / 1000 1.1E08 1.340 332 / // DUPLICATE // High-P limit rate is Garborg's >>100 atm rate +// 1000 atm rate is Glarborg's ">>100 atm" rate C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 PLOG / 1 3.5E31 -6.200 6635 / PLOG / 10 4.5E31 -5.920 8761 / PLOG / 100 1.6E29 -4.910 9734 / - PLOG / 1000 6.0E07 1.620 240 / // ">>100 atm" + PLOG / 1000 6.0E07 1.620 240 / // DUPLICATE // High-P limit rate is Garborg's 100 atm rate From 1df0ee8c4772814e8e75addb8f4b150509d31bcb Mon Sep 17 00:00:00 2001 From: Richard West Date: Fri, 25 Mar 2011 15:12:38 -0400 Subject: [PATCH 58/63] Uncommenting reactions that shouldn't have been commented. These were only commented because they had been as part of Glarborg's original method of doing PDep. They should not have been excluded. --- .../kinetics_libraries/Glarborg/C2/pdepreactions.txt | 6 +++--- .../kinetics_libraries/Glarborg/C3/pdepreactions.txt | 6 +++--- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt index 28f1b91a..d0d9c5d9 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C2/pdepreactions.txt @@ -380,7 +380,7 @@ CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 PLOG / 100 2.2E33 -5.970 50448 / // High-P limit rate is Garborg's 100 atm rate -//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 +CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 PLOG / 1 5.7E17 -1.757 11067 / PLOG / 10 1.1E14 -0.610 11422 / PLOG / 100 1.5E-10 6.690 4868 / @@ -401,14 +401,14 @@ CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 50 2.8E26 -3.500 46340 / // High-P limit rate is Garborg's 100 atm rate -//CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 +CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 PLOG / 1 3.5E12 -0.947 979 / PLOG / 10 3.5E13 -0.947 980 / PLOG / 100 5.8E14 -1.012 1068 / // est = CH3OOH = CH3O + OH,high P limit) // High-P limit rate is Garborg's high-PL rate -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 +CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 1 2.0E35 -6.700 47450 / PLOG / 10 1.1E28 -4.150 46190 / PLOG / 50 2.8E26 -3.500 46340 / \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt index 7dea663e..52d77f57 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt @@ -418,7 +418,7 @@ CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 PLOG / 100 2.2E33 -5.970 50448 / // High-P limit rate is Garborg's 100 atm rate -//CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 +CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 PLOG / 1 5.7E17 -1.757 11067 / PLOG / 10 1.1E14 -0.610 11422 / PLOG / 100 1.5E-10 6.690 4868 / @@ -439,14 +439,14 @@ CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 50 2.8E26 -3.500 46340 / // High-P limit rate is Garborg's 100 atm rate -//CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 +CH3CHO + OH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 PLOG / 1 3.5E12 -0.947 979 / PLOG / 10 3.5E13 -0.947 980 / PLOG / 100 5.8E14 -1.012 1068 / // est = CH3OOH = CH3O + OH,high P limit) // High-P limit rate is Garborg's high-PL rate -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 +CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 PLOG / 1 2.0E35 -6.700 47450 / PLOG / 10 1.1E28 -4.150 46190 / PLOG / 50 2.8E26 -3.500 46340 / From 6e9d4eaa19ec319dee3ecd4641c8f417f2bfd044 Mon Sep 17 00:00:00 2001 From: Richard West Date: Fri, 25 Mar 2011 15:27:03 -0400 Subject: [PATCH 59/63] Remove _light mechanisms from Glarborg folder. The original explanation for these is given in commit 4eb27699c9f3a9a9e24d73020ede137a014bdcac as: The light folders have some chemistry removed. For C1_light, CH2(S), CH, and C are turned off. For C2_light and C3_light, any species R-C*-OOH has been replaced with R-C=O + OH. Since then, they have not always been updated when the non-light versions have been, and so have a variety of bugs etc in. I am removing them so that they are not used by mistake. If somebody wants them back, I suggest they use the above description to re-generate them from the latest non-light versions. --- .../Glarborg/C1_light/3rdBodyReactions.C1 | 46 - .../Glarborg/C1_light/pdepreactions.txt | 121 --- .../Glarborg/C1_light/reactions.full | 437 -------- .../Glarborg/C1_light/reactions.light | 409 -------- .../Glarborg/C1_light/reactions.txt | 415 -------- .../Glarborg/C1_light/scrap.py | 41 - .../Glarborg/C1_light/species.full | 130 --- .../Glarborg/C1_light/species.light | 130 --- .../Glarborg/C1_light/species.txt | 130 --- .../Glarborg/C2_light/3rdBodyReactions.C2 | 46 - .../Glarborg/C2_light/new_file.txt | 963 ----------------- .../Glarborg/C2_light/pdepreactions.txt | 121 --- .../Glarborg/C2_light/reactions.full | 988 ------------------ .../Glarborg/C2_light/reactions.light | 895 ---------------- .../Glarborg/C2_light/reactions.txt | 894 ---------------- .../Glarborg/C2_light/scrap.py | 41 - .../Glarborg/C2_light/species.light | 287 ----- .../Glarborg/C2_light/species.txt | 287 ----- .../Glarborg/C3_light/new_file.txt | 963 ----------------- .../Glarborg/C3_light/pdepreactions.txt | 121 --- .../Glarborg/C3_light/reactions.full | 963 ----------------- .../Glarborg/C3_light/reactions.txt | 980 ----------------- .../Glarborg/C3_light/scrap.py | 41 - .../Glarborg/C3_light/species.txt | 373 ------- 24 files changed, 9822 deletions(-) delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/3rdBodyReactions.C1 delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/pdepreactions.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.full delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.light delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.txt delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/scrap.py delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/species.full delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/species.light delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C1_light/species.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/3rdBodyReactions.C2 delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/new_file.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/pdepreactions.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/scrap.py delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.light delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C3_light/new_file.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C3_light/pdepreactions.txt delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.full delete mode 100644 databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C3_light/scrap.py delete mode 100755 databases/RMG_database/kinetics_libraries/Glarborg/C3_light/species.txt diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/3rdBodyReactions.C1 b/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/3rdBodyReactions.C1 deleted file mode 100644 index da189c81..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/3rdBodyReactions.C1 +++ /dev/null @@ -1,46 +0,0 @@ -// small molecule oxidation library, third body reaction file, version 2, JS, August 6, 2003 -// originally from Leeds methane oxidation mechanism v1.5 -// http://www.chem.leeds.ac.uk/Combustion/Combustion.html - -//reduced by cfg - -Unit: -A: mol/cm3/s -E: kJ/mol - -Reactions: - - -H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ H2/0/ - - H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 - H2O/5/ - - O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 - N2/1.5/ O2/1.5/ H2O/10/ - - - OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 - AR/0.38/ H2/0.73/ H2O/12/ - -// C1 - - //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 - //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 - - - CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ AR/0/ H/0/ - - - - - - - - - - - - diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/pdepreactions.txt deleted file mode 100644 index 9c0a976e..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/pdepreactions.txt +++ /dev/null @@ -1,121 +0,0 @@ -// CFG from Glarborg - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - -// C1 - CH2O (+M) = HCO + H (+M) 8.0E15 0.000 87726 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /3.734E15 0.0 73479/ - - CH2O (+M) = CO + H2 (+M) 3.7E13 0.000 71969 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /5.661E15 0.0 65849/ - -// CFG from Glarborg; extra collision efficiencies taken from Leeds - - H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 - N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ - LOW / 3.5E16 -0.41 -1116 / - TROE / 0.5 1.0E-30 1.0E30 / - - -// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -// LOW / 9.04E19 -1.500 490 / -// TROE / 0.5 1.0E-30 1.0E30 / - -// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -// LOW / 6.37E20 -1.720 520 / -// TROE / 0.8 1.0E-30 1.0E30 / - - - H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 - H2O/12/ H2/2.5/ AR/0.64/ - LOW /2.291E16 0.0 43638/ - TROE /0.5 1E-30 1E30 1E30/ - - - - CO + O (+M) = CO2 (+M) 1.8E10 0.000 2384 0.0 0.0 0.0 - H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ - LOW /1.35E24 -2.79 4191/ - TROE /1.0 1E-30 1E30 1E30/ - - -// C1 system - - CH3 + H (+M) = CH4 (+M) 2.1E14 0.000 0 0.0 0.0 0.0 - CH4/1.9/ C2H6/4.8/ - LOW /6.467E23 -1.8 0/ - TROE /0.6376 1E-30 3230 1E30/ - - - - CH2 + H (+M) = CH3 (+M) 3.8E16 -0.800 0 0.0 0.0 0.0 - N2/1.0/ H2O/6/ AR/0.7/ - LOW / 4.8E27 -3.14 1230/ - TROE/ 0.68 78 1995 5590 / - - - - - CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /1.269E41 -7.0 2762/ - TROE /0.62 73 1180 1E30/ - - - CH3OH (+M) = CH3 + OH (+M) 2.1E18 -0.6148 92540 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /2.60E49 -8.80 101500/ - TROE /0.7656 1910 59.51 9374/ - - - CH2OH (+M) = CH2O + H (+M) 2.8E14 -0.730 32820 0.0 0.0 0.0 - H2/2/ H2O/5/ CO/2/ CO2/3/ - LOW /6.01E33 -5.39 36200/ - TROE /0.96 67.6 1855 7543/ - - - CH2OH + H (+M) = CH3OH (+M) 4.3E15 -0.790 0 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /3.844E37 -6.21 1333/ - TROE /0.25 210 1434 1E30/ - - CH3O (+M) = CH2O + H (+M) 6.8E13 0.000 26154 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /1.867E25 -3.0 24291/ - TROE /0.5 1000 2000/ - - - CH3O + H (+M) = CH3OH (+M) 2.4E12 0.515 50 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /4.66E41 -7.44 14080/ - TROE /0.7 100 90000 10000/ - -//reduced by cfg - -H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ H2/0/ - - H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 - H2O/5/ - - O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 - N2/1.5/ O2/1.5/ H2O/10/ - - - OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 - AR/0.38/ H2/0.73/ H2O/12/ - -// C1 - - //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 - //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 - - - CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ AR/0/ H/0/ \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.full deleted file mode 100644 index 523a6c40..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.full +++ /dev/null @@ -1,437 +0,0 @@ -// CFG - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 -// DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 -// DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - - HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // DUPLICATE - HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // DUPLICATE -// HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // DUPLICATE - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.light b/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.light deleted file mode 100644 index daf1651f..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1_light/reactions.light +++ /dev/null @@ -1,409 +0,0 @@ -// CFG - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 -// DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 -// DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - - HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // DUPLICATE - HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // DUPLICATE -// HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // DUPLICATE - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - - -// -// ***************************************************************************** -// C2 subset * -// ***************************************************************************** -// - - C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 - C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 - C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 - C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 - C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 - - C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 - // DUPLICATE - C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 - // DUPLICATE - - C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 - - - C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 - C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 - C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 - - C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 - C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 -//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 - C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 - C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 - - C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 -// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 - CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 - CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 - // DUPLICATE 0.0 0.0 0.0 - - C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3 + CH2O 1.8E06 1.680 2061 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3 + CH2O 2.4E09 0.560 6007 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3 + CH2O 3.3E11 0.000 9079 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3CHO + H 2.4E-2 3.910 1723 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3CHO + H 8.2E08 1.010 10507 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3CHO + H 1.4E33 -6.114 24907 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CHOH + H 3.2E05 2.190 5256 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH2CHOH + H 1.9E08 1.430 7829 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CHOH + H 1.7E13 0.000 11527 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 7.3E23 -6.910 2855 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 6.0E37 -7.770 10736 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 -// // DUPLICATE -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 -// // DUPLICATE - - C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 - C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 - C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 - - C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 -// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 - - - C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 - C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 -// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 - -// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 - CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 -//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 - - C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 - C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 - C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CH3 + CO 1.3E09 0.730 2579 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH3 + CO 4.3E08 0.920 3736 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = HCCOH + H 2.4E06 2.000 12713 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = HCCOH + H 3.2E06 1.970 12810 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 -// // DUPLICATE -// 1 atm -//C2H2 + OH = CHCHOH 3.5E31 -6.200 6635 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 1.5E24 -4.060 3261 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 4.5E31 -5.920 8761 0.0 0.0 0.0 -// // DUPLICATE -// 100 atm - C2H2 + OH = CHCHOH 6.2E20 -2.800 2831 0.0 0.0 0.0 - // DUPLICATE -// 100 atm - C2H2 + OH = CHCHOH 1.6E29 -4.910 9734 0.0 0.0 0.0 - // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 - - H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 - H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 - H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 - - C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 -// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 - C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 - C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 - C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 - - -// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 - C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 - C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 - - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = >CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 = >CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHOOH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHOOH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHOOH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - -// 1 atm -// CH3CHOOH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -CH3CHOOH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit - CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - -// 60atm, 6-900K fit - CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -// meohcys4e (100 atm) - CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 - - - - OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 - OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 - - HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = >HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = >CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 - HOCH2CH2OO + HO2 = >CH2OOH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O = >HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O = >CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - HOCH2CH2OO + CH2O = >CH2OOH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + C2H4 = >HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 - HOCH2CH2OO + C2H4 = >CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/pdepreactions.txt deleted file mode 100644 index 9c0a976e..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/pdepreactions.txt +++ /dev/null @@ -1,121 +0,0 @@ -// CFG from Glarborg - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - -// C1 - CH2O (+M) = HCO + H (+M) 8.0E15 0.000 87726 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /3.734E15 0.0 73479/ - - CH2O (+M) = CO + H2 (+M) 3.7E13 0.000 71969 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /5.661E15 0.0 65849/ - -// CFG from Glarborg; extra collision efficiencies taken from Leeds - - H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 - N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ - LOW / 3.5E16 -0.41 -1116 / - TROE / 0.5 1.0E-30 1.0E30 / - - -// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -// LOW / 9.04E19 -1.500 490 / -// TROE / 0.5 1.0E-30 1.0E30 / - -// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -// LOW / 6.37E20 -1.720 520 / -// TROE / 0.8 1.0E-30 1.0E30 / - - - H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 - H2O/12/ H2/2.5/ AR/0.64/ - LOW /2.291E16 0.0 43638/ - TROE /0.5 1E-30 1E30 1E30/ - - - - CO + O (+M) = CO2 (+M) 1.8E10 0.000 2384 0.0 0.0 0.0 - H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ - LOW /1.35E24 -2.79 4191/ - TROE /1.0 1E-30 1E30 1E30/ - - -// C1 system - - CH3 + H (+M) = CH4 (+M) 2.1E14 0.000 0 0.0 0.0 0.0 - CH4/1.9/ C2H6/4.8/ - LOW /6.467E23 -1.8 0/ - TROE /0.6376 1E-30 3230 1E30/ - - - - CH2 + H (+M) = CH3 (+M) 3.8E16 -0.800 0 0.0 0.0 0.0 - N2/1.0/ H2O/6/ AR/0.7/ - LOW / 4.8E27 -3.14 1230/ - TROE/ 0.68 78 1995 5590 / - - - - - CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /1.269E41 -7.0 2762/ - TROE /0.62 73 1180 1E30/ - - - CH3OH (+M) = CH3 + OH (+M) 2.1E18 -0.6148 92540 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /2.60E49 -8.80 101500/ - TROE /0.7656 1910 59.51 9374/ - - - CH2OH (+M) = CH2O + H (+M) 2.8E14 -0.730 32820 0.0 0.0 0.0 - H2/2/ H2O/5/ CO/2/ CO2/3/ - LOW /6.01E33 -5.39 36200/ - TROE /0.96 67.6 1855 7543/ - - - CH2OH + H (+M) = CH3OH (+M) 4.3E15 -0.790 0 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /3.844E37 -6.21 1333/ - TROE /0.25 210 1434 1E30/ - - CH3O (+M) = CH2O + H (+M) 6.8E13 0.000 26154 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /1.867E25 -3.0 24291/ - TROE /0.5 1000 2000/ - - - CH3O + H (+M) = CH3OH (+M) 2.4E12 0.515 50 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /4.66E41 -7.44 14080/ - TROE /0.7 100 90000 10000/ - -//reduced by cfg - -H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ H2/0/ - - H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 - H2O/5/ - - O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 - N2/1.5/ O2/1.5/ H2O/10/ - - - OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 - AR/0.38/ H2/0.73/ H2O/12/ - -// C1 - - //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 - //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 - - - CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ AR/0/ H/0/ \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full deleted file mode 100644 index 86904a0c..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.full +++ /dev/null @@ -1,988 +0,0 @@ -// CFG - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - - - -// Glarborg, -// -// ***************************************************************************** -// H2/O2 subset * -// ***************************************************************************** -// - - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 - // DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 - // DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - - HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // DUPLICATE - HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // DUPLICATE -// HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // DUPLICATE - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - - -// -// ***************************************************************************** -// C2 subset * -// ***************************************************************************** -// - - C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 - C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 - C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 - C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 - C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 - - C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 - // DUPLICATE - C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 - // DUPLICATE - - C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 - - C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 - C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 - C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 - - C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 - C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 -//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 - C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 - C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 - - C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 -// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 - CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 - CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - -// RMG doesn't like this rate; I replaced it with NIST -// C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 -C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3 + CH2O 1.8E06 1.680 2061 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3 + CH2O 2.4E09 0.560 6007 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3 + CH2O 3.3E11 0.000 9079 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3CHO + H 2.4E-2 3.910 1723 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3CHO + H 8.2E08 1.010 10507 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3CHO + H 1.4E33 -6.114 24907 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CHOH + H 3.2E05 2.190 5256 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH2CHOH + H 1.9E08 1.430 7829 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CHOH + H 1.7E13 0.000 11527 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 7.3E23 -6.910 2855 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 6.0E37 -7.770 10736 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 -// // DUPLICATE -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 -// // DUPLICATE - - C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 - C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 - C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 - - C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 -// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 -// PM 60 bar -// RMG dislikes; cfg replaced w mclin -// C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 - C2H3 + O2 = CH2CHOO 3.0E36 -8.0 -5680 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 - - - C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 - C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 -// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 - -// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 - CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 -//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 - - C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 - C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 - C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CH3 + CO 1.3E09 0.730 2579 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH3 + CO 4.3E08 0.920 3736 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = HCCOH + H 2.4E06 2.000 12713 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = HCCOH + H 3.2E06 1.970 12810 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 -// // DUPLICATE -// 1 atm -//C2H2 + OH = CHCHOH 3.5E31 -6.200 6635 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 1.5E24 -4.060 3261 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 4.5E31 -5.920 8761 0.0 0.0 0.0 -// // DUPLICATE -// 100 atm -// C2H2 + OH = CHCHOH 6.2E20 -2.800 2831 0.0 0.0 0.0 - // DUPLICATE -// 100 atm -// C2H2 + OH = CHCHOH 1.6E29 -4.910 9734 0.0 0.0 0.0 - // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 - - H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 - H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 - H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 - - C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 -// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 - C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 - C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 - C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 - - -// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 - C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 - C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 - - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHOOH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHOOH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHOOH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - -// 1 atm -// CH3CHOOH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -CH3CHOOH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit -// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - -// 60atm, 6-900K fit -// CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -// meohcys4e (100 atm) -// CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 - - - - OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 - OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 - -// not sure what this is about! -// HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -// HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -// HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 -// HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light deleted file mode 100644 index 4daab937..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.light +++ /dev/null @@ -1,895 +0,0 @@ -// CFG - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - - - -// Glarborg, -// -// ***************************************************************************** -// H2/O2 subset * -// ***************************************************************************** -// - - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 - // DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 - // DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - - HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // DUPLICATE - HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // DUPLICATE -// HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // DUPLICATE - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2O + OH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2O + OH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - - -// -// ***************************************************************************** -// C2 subset * -// ***************************************************************************** -// - - C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 - C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 - C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 - C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 - C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 - - C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 - // DUPLICATE - C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 - // DUPLICATE - - C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 - C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 - C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 - - C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 - C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 -//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 - C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 - C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 - - C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 -// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 - CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 - - C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - -// RMG doesn't like this rate; I replaced it with NIST -// C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 -C2H4 + OH = C2H3 + H2O 5.4E07 1.8 4166 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3 + CH2O 1.8E06 1.680 2061 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3 + CH2O 2.4E09 0.560 6007 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3 + CH2O 3.3E11 0.000 9079 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3CHO + H 2.4E-2 3.910 1723 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3CHO + H 8.2E08 1.010 10507 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3CHO + H 1.4E33 -6.114 24907 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CHOH + H 3.2E05 2.190 5256 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH2CHOH + H 1.9E08 1.430 7829 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CHOH + H 1.7E13 0.000 11527 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 7.3E23 -6.910 2855 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 6.0E37 -7.770 10736 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 -// // DUPLICATE -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 -// // DUPLICATE - - C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 - C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 - C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 - - C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 -// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 -// PM 60 bar -// RMG dislikes; cfg replaced w mclin -// C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 - C2H3 + O2 = CH2CHOO 3.0E36 -8.0 -5680 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 - - - C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 - C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 - - C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CH3 + CO 1.3E09 0.730 2579 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH3 + CO 4.3E08 0.920 3736 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = HCCOH + H 2.4E06 2.000 12713 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = HCCOH + H 3.2E06 1.970 12810 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 -// // DUPLICATE -// 1 atm -//C2H2 + OH = CHCHOH 3.5E31 -6.200 6635 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 1.5E24 -4.060 3261 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 4.5E31 -5.920 8761 0.0 0.0 0.0 -// // DUPLICATE -// 100 atm -// C2H2 + OH = CHCHOH 6.2E20 -2.800 2831 0.0 0.0 0.0 - // DUPLICATE -// 100 atm -// C2H2 + OH = CHCHOH 1.6E29 -4.910 9734 0.0 0.0 0.0 - // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit -// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt deleted file mode 100644 index 17dd817c..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt +++ /dev/null @@ -1,894 +0,0 @@ -// CFG - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - - - -// Glarborg, -// -// ***************************************************************************** -// H2/O2 subset * -// ***************************************************************************** -// - - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 - // DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 - // DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - -// These three add up to give Glarborg's preferred rate, but the third of them -// has a negative A which RMG does not like: - // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // // DUPLICATE - // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // // DUPLICATE - // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // // DUPLICATE -// Instead here is a rate from Baulch et al JPCRF 1994 as reported by -// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -// although the valid temperature range is not very large... - HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit -// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/scrap.py b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/scrap.py deleted file mode 100755 index eed523ab..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/scrap.py +++ /dev/null @@ -1,41 +0,0 @@ -#! /usr/bin/env python -import re, os -import getopt, sys, subprocess -import shutil - - -# defaults -settings=dict(nproc=2, memory='500MB') - -try: - opts, args = getopt.getopt(sys.argv[1:], "hvn:st:", ["help", "nproc=", "saveonly", "template="]) -except getopt.GetoptError, err: - # print help information and exit: - print str(err) # will print something like "option -a not recognized" - usage() - sys.exit(2) - - # OK, now we get to the part where I know what's going on. - # for each file supplied at the command line, do the following - -searchExpression1=re.compile(" ! ") -searchExpression2=re.compile(" !") -for filename in args: - - (fileroot,filextension) = os.path.splitext(filename) - - print fileroot - - fin=open(filename,'r') - com=fin.read() - fin.close - - replaceme = ('DUPLICATE') #RAS07 ING/BOZ03 - - - com = com.replace(replaceme, ' // DUPLICATE ') - - name = filename - fout=open(name,'w') - fout.write(com) - fout.close diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.light b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.light deleted file mode 100755 index 177a52f6..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.light +++ /dev/null @@ -1,287 +0,0 @@ -/// H,O species - -H -1 H 1 - - -O -1 O 2T - -OH -1 O 1 {2,S} -2 H 0 {1,S} - -H2 -1 H 0 {2,S} -2 H 0 {1,S} - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - - -HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} - -H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -// CO species - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} - -// C1 species - -CH4 -1 C 0 - -CH3 -1 C 1 - - -CH2 -1 C 2T - -//CH2(S) -//1 C 2S - - -//CH -//1 C 3 - -//C -//1 C 4 - -//---------------------- - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH3O -1 O 1 {2,S} -2 C 0 {1,S} - - -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -//----------------------- - -CH3OOH -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} - -//CH2OOH -//1 C 1 {2,S} -//2 O 0 {1,S} {3,S} -//3 O 0 {2,S} - - -// C2 species - -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} - - -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} - -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} - -C2H3 -1 C 1 {2,D} -2 C 0 {1,D} - - -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} - -H2CC -1 C 2 {2,D} -2 C 0 {1,D} - -C2H -1 C 1 {2,T} -2 C 0 {1,T} - -C2 -1 C 1 {2,T} -2 C 1 {1,T} - -//---------------------------- - -CH3CH2OH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3CH2O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 1 {2,S} - -CH3CHOH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} - -CH2CH2OH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3CHO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -cC2H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} - - -//-------------------- - -CH2CHOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} - -CHCHOH -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} - -cC2H3O -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} - -HCCOH -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} - -CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} - -CH2CHO -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -HCCO -1 C 1 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -C2O -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {3,S} -3 O 0 {1,S} {2,S} - -OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} - -// ---------------------- - -CH3CH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - -CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - - -//CH3CHOOH -//1 O 0 {2,S} -//2 O 0 {1,S} {3,S} -//3 C 1 {2,S} {4,S} -//4 C 0 {3,S} - - -CH2CH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 1 {3,S} - -CH2CHOOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -CH2CHOO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -// what is this?!? -//CYCOOC. - -//HOCH2CH2OO -//1 O 1 {2,S} -//2 O 0 {1,S} {3,S} -//3 C 0 {2,S} {4,S} -//4 C 0 {3,S} {5,S} -//5 O 0 {4,S} - diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.txt deleted file mode 100755 index 177a52f6..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/species.txt +++ /dev/null @@ -1,287 +0,0 @@ -/// H,O species - -H -1 H 1 - - -O -1 O 2T - -OH -1 O 1 {2,S} -2 H 0 {1,S} - -H2 -1 H 0 {2,S} -2 H 0 {1,S} - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - - -HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} - -H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -// CO species - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} - -// C1 species - -CH4 -1 C 0 - -CH3 -1 C 1 - - -CH2 -1 C 2T - -//CH2(S) -//1 C 2S - - -//CH -//1 C 3 - -//C -//1 C 4 - -//---------------------- - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH3O -1 O 1 {2,S} -2 C 0 {1,S} - - -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -//----------------------- - -CH3OOH -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} - -//CH2OOH -//1 C 1 {2,S} -//2 O 0 {1,S} {3,S} -//3 O 0 {2,S} - - -// C2 species - -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} - - -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} - -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} - -C2H3 -1 C 1 {2,D} -2 C 0 {1,D} - - -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} - -H2CC -1 C 2 {2,D} -2 C 0 {1,D} - -C2H -1 C 1 {2,T} -2 C 0 {1,T} - -C2 -1 C 1 {2,T} -2 C 1 {1,T} - -//---------------------------- - -CH3CH2OH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3CH2O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 1 {2,S} - -CH3CHOH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} - -CH2CH2OH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3CHO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -cC2H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} - - -//-------------------- - -CH2CHOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} - -CHCHOH -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} - -cC2H3O -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} - -HCCOH -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} - -CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} - -CH2CHO -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -HCCO -1 C 1 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -C2O -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {3,S} -3 O 0 {1,S} {2,S} - -OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} - -// ---------------------- - -CH3CH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - -CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - - -//CH3CHOOH -//1 O 0 {2,S} -//2 O 0 {1,S} {3,S} -//3 C 1 {2,S} {4,S} -//4 C 0 {3,S} - - -CH2CH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 1 {3,S} - -CH2CHOOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -CH2CHOO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -// what is this?!? -//CYCOOC. - -//HOCH2CH2OO -//1 O 1 {2,S} -//2 O 0 {1,S} {3,S} -//3 C 0 {2,S} {4,S} -//4 C 0 {3,S} {5,S} -//5 O 0 {4,S} - diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/new_file.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/new_file.txt deleted file mode 100644 index e69eca4e..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/new_file.txt +++ /dev/null @@ -1,963 +0,0 @@ -// Glarborg, converted by cfg -// -// ***************************************************************************** -// H2/O2 subset * -// ***************************************************************************** -// - - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 - // DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 - // DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - - HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // DUPLICATE - HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // DUPLICATE -// HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // DUPLICATE - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - - -// -// ***************************************************************************** -// C2 subset * -// ***************************************************************************** -// - - C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 - C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 - C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 - C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 - C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 - - C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 - // DUPLICATE - C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 - // DUPLICATE - - C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 - - - C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 - C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 - C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 - - C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 - C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 -//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 - C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 - C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 - - C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 -// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 - CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 - CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 - // DUPLICATE 0.0 0.0 0.0 - - C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3 + CH2O 1.8E06 1.680 2061 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3 + CH2O 2.4E09 0.560 6007 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3 + CH2O 3.3E11 0.000 9079 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3CHO + H 2.4E-2 3.910 1723 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3CHO + H 8.2E08 1.010 10507 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3CHO + H 1.4E33 -6.114 24907 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CHOH + H 3.2E05 2.190 5256 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH2CHOH + H 1.9E08 1.430 7829 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CHOH + H 1.7E13 0.000 11527 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 7.3E23 -6.910 2855 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 6.0E37 -7.770 10736 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 -// // DUPLICATE -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 -// // DUPLICATE - - C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 - C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 - C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 - - C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 -// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 - - - C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 - C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 -// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 - -// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 - CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 -//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 - - C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 - C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 - C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CH3 + CO 1.3E09 0.730 2579 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH3 + CO 4.3E08 0.920 3736 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = HCCOH + H 2.4E06 2.000 12713 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = HCCOH + H 3.2E06 1.970 12810 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 -// // DUPLICATE -// 1 atm -//C2H2 + OH = CHCHOH 3.5E31 -6.200 6635 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 1.5E24 -4.060 3261 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 4.5E31 -5.920 8761 0.0 0.0 0.0 -// // DUPLICATE -// 100 atm - C2H2 + OH = CHCHOH 6.2E20 -2.800 2831 0.0 0.0 0.0 - // DUPLICATE -// 100 atm - C2H2 + OH = CHCHOH 1.6E29 -4.910 9734 0.0 0.0 0.0 - // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 - - H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 - H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 - H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 - - C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 -// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 - C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 - C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 - C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 - - -// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 - C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 - C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 - - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = >CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 = >CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHOOH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHOOH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHOOH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - -// 1 atm -// CH3CHOOH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -CH3CHOOH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit - CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - -// 60atm, 6-900K fit - CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -// meohcys4e (100 atm) - CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 - - - - OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 - OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 - - HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = >HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = >CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 - HOCH2CH2OO + HO2 = >CH2OOH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O = >HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O = >CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - HOCH2CH2OO + CH2O = >CH2OOH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + C2H4 = >HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 - HOCH2CH2OO + C2H4 = >CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/pdepreactions.txt deleted file mode 100644 index d7e309bc..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/pdepreactions.txt +++ /dev/null @@ -1,121 +0,0 @@ -// CFG from Glarborg - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - -// C1 - CH2O (+M) = HCO + H (+M) 8.0E15 0.000 87726 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /3.734E15 0.0 73479/ - - CH2O (+M) = CO + H2 (+M) 3.7E13 0.000 71969 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /5.661E15 0.0 65849/ - -// CFG from Glarborg; extra collision efficiencies taken from Leeds - - H + O2 (+M) = HO2 (+M) 1.5E12 0.600 0 0.0 0.0 0.0 - N2/0/ AR/0/ H2O/11/ H2/2/ O2/0.78/ - LOW / 3.5E16 -0.41 -1116 / - TROE / 0.5 1.0E-30 1.0E30 / - - -// H + O2 (+AR) = HO2 (+AR) 1.5E12 0.600 0 0.0 0.0 0.0 -// LOW / 9.04E19 -1.500 490 / -// TROE / 0.5 1.0E-30 1.0E30 / - -// H + O2 (+N2) = HO2 (+N2) 1.5E12 0.600 0 0.0 0.0 0.0 -// LOW / 6.37E20 -1.720 520 / -// TROE / 0.8 1.0E-30 1.0E30 / - - - H2O2 (+M) = OH + OH (+M) 4.0E11 0.000 37137 0.0 0.0 0.0 - H2O/12/ H2/2.5/ AR/0.64/ - LOW /2.291E16 0.0 43638/ - TROE /0.5 1E-30 1E30 1E30/ - - - - CO + O (+M) = CO2 (+M) 1.8E10 0.000 2384 0.0 0.0 0.0 - H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ - LOW /1.35E24 -2.79 4191/ - TROE /1.0 1E-30 1E30 1E30/ - - -// C1 system - - CH3 + H (+M) = CH4 (+M) 2.1E14 0.000 0 0.0 0.0 0.0 - CH4/1.9/ C2H6/4.8/ - LOW /6.467E23 -1.8 0/ - TROE /0.6376 1E-30 3230 1E30/ - - - - CH2 + H (+M) = CH3 (+M) 3.8E16 -0.800 0 0.0 0.0 0.0 - N2/1.0/ H2O/6/ AR/0.7/ - LOW / 4.8E27 -3.14 1230/ - TROE/ 0.68 78 1995 5590 / - - - - - CH3 + CH3 (+M) = C2H6 (+M) 3.6E13 0.000 0 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /1.269E41 -7.0 2762/ - TROE /0.62 73 1180 1E30/ - - - CH3OH (+M) = CH3 + OH (+M) 2.1E18 -0.6148 92540 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /2.60E49 -8.80 101500/ - TROE /0.7656 1910 59.51 9374/ - - - CH2OH (+M) = CH2O + H (+M) 2.8E14 -0.730 32820 0.0 0.0 0.0 - H2/2/ H2O/5/ CO/2/ CO2/3/ - LOW /6.01E33 -5.39 36200/ - TROE /0.96 67.6 1855 7543/ - - - CH2OH + H (+M) = CH3OH (+M) 4.3E15 -0.790 0 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /3.844E37 -6.21 1333/ - TROE /0.25 210 1434 1E30/ - - CH3O (+M) = CH2O + H (+M) 6.8E13 0.000 26154 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /1.867E25 -3.0 24291/ - TROE /0.5 1000 2000/ - - - CH3O + H (+M) = CH3OH (+M) 2.4E12 0.515 50 0.0 0.0 0.0 - N2/1/ H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ - LOW /4.66E41 -7.44 14080/ - TROE /0.7 100 90000 10000/ - -//reduced by cfg - -H + H + M = H2 + M 7.0E17 -1.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ H2/0/ - - H + O + M = OH + M 6.2E16 -0.600 0 0.0 0.0 0.0 - H2O/5/ - - O + O + M = O2 + M 1.9E13 0.000 -1788 0.0 0.0 0.0 - N2/1.5/ O2/1.5/ H2O/10/ - - - OH + H + M = H2O + M 4.5E22 -2.000 0 0.0 0.0 0.0 - AR/0.38/ H2/0.73/ H2O/12/ - -// C1 - - //CH2 + M = CH + H + M 5.6E15 0.000 89000 0.0 0.0 0.0 - //CH2 + M = C + H2 + M 5.8E12 0.500 68500 0.0 0.0 0.0 - - - CH2(S) + M = CH2 + M 1.0E13 0.000 0 0.0 0.0 0.0 - N2/0/ H2O/0/ AR/0/ H/0/ \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.full deleted file mode 100644 index 481c0276..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.full +++ /dev/null @@ -1,963 +0,0 @@ -// Glarborg, converted by cfg -// -// ***************************************************************************** -// H2/O2 subset * -// ***************************************************************************** -// - - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 - // DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 - // DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - - HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // DUPLICATE - HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // DUPLICATE -// HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // DUPLICATE - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300 CH2O + OH 2.4E12 -0.925 1567 0.0 0.0 0.0 -// 10 atm -CH2OOH => CH2O + OH 2.5E13 -0.927 1579 0.0 0.0 0.0 -// 100 atm -//CH2OOH => CH2O + OH 7.0E14 -1.064 1744 0.0 0.0 0.0 - - - -// -// ***************************************************************************** -// C2 subset * -// ***************************************************************************** -// - - C2H6 + H = C2H5 + H2 9.8E13 0.000 9220 0.0 0.0 0.0 - C2H6 + O = C2H5 + OH 1.1E-07 6.500 274 0.0 0.0 0.0 - C2H6 + OH = C2H5 + H2O 9.2E06 2.000 990 0.0 0.0 0.0 - C2H6 + HO2 = C2H5 + H2O2 1.1E05 2.500 16850 0.0 0.0 0.0 - C2H6 + O2 = C2H5 + HO2 7.3E05 2.500 49160 0.0 0.0 0.0 - - C2H6 + CH3 = C2H5 + CH4 5.6E10 0.000 9418 0.0 0.0 0.0 - // DUPLICATE - C2H6 + CH3 = C2H5 + CH4 8.4E14 0.000 22250 0.0 0.0 0.0 - // DUPLICATE - - C2H6 + CH2(S) = C2H5 + CH3 1.2E14 0.000 0 0.0 0.0 0.0 - - - C2H5 + O = CH3 + CH2O 4.2E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = CH3CHO + H 5.3E13 0.000 0 0.0 0.0 0.0 - C2H5 + O = C2H4 + OH 3.1E13 0.000 0 0.0 0.0 0.0 - C2H5 + OH = C2H4 + H2O 2.4E13 0.000 0 0.0 0.0 0.0 - C2H5 + HO2 = CH3CH2O + OH 3.1E13 0.000 0 0.0 0.0 0.0 - - C2H5 + O2 = C2H4 + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - C2H5 + CH2O = C2H6 + HCO 5.5E03 2.810 5860 0.0 0.0 0.0 - C2H5 + HCO = C2H6 + CO 4.3E13 0.000 0 0.0 0.0 0.0 -//C2H5 + HCO = C2H6 + CO 1.2E14 0.000 0 0.0 0.0 0.0 - C2H5 + CH3 = C2H4 + CH4 9.0E11 0.000 0 0.0 0.0 0.0 - C2H5 + C2H5 = C2H6 + C2H4 1.5E12 0.000 0 0.0 0.0 0.0 - - C2H4 + H = C2H3 + H2 2.4E02 3.620 11266 0.0 0.0 0.0 -// CH4 + CH = C2H4 + H 3.0E13 0.000 -400 0.0 0.0 0.0 - CH3 + CH2 = C2H4 + H 4.2E13 0.000 0 0.0 0.0 0.0 - CH3 + CH2(S) = C2H4 + H 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H4 + O = CH3 + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH3 + HCO 6.2E13 0.000 6855 - // DUPLICATE 0.0 0.0 0.0 - - C2H4 + O = CH2CHO + H 1.7E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - C2H4 + O = CH2CHO + H 2.8E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - C2H4 + OH = C2H3 + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3 + CH2O 1.8E06 1.680 2061 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3 + CH2O 2.4E09 0.560 6007 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3 + CH2O 3.3E11 0.000 9079 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3 + CH2O 2.8E13 -0.500 11455 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH3CHO + H 2.4E-2 3.910 1723 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH3CHO + H 8.2E08 1.010 10507 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH3CHO + H 1.4E33 -6.114 24907 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH3CHO + H 6.8E09 0.810 13867 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CHOH + H 3.2E05 2.190 5256 0.0 0.0 0.0 -// 10 atm -C2H4 + OH = CH2CHOH + H 1.9E08 1.430 7829 0.0 0.0 0.0 -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CHOH + H 1.7E13 0.000 11527 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CHOH + H 8.5E10 0.750 11491 0.0 0.0 0.0 - -// 1 atm -//C2H4 + OH = CH2CH2OH 6.0E37 -8.140 8043 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 7.3E23 -6.910 2855 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 6.0E37 -7.770 10736 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 0.0 0.0 0.0 -// // DUPLICATE -//C2H4 + OH = CH2CH2OH 6.0E37 -7.440 14269 0.0 0.0 0.0 -// // DUPLICATE -// fit to 60 atm,600-900K -// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 0.0 0.0 0.0 -// 100 atm -//C2H4 + OH = CH2CH2OH 2.8E19 -2.410 1011 0.0 0.0 0.0 -// // DUPLICATE - - C2H4 + HO2 = cC2H4O + OH 2.2E12 0.000 17200 0.0 0.0 0.0 - C2H4 + O2 = C2H3 + HO2 7.1E13 0.000 60010 0.0 0.0 0.0 - C2H4 + CH3 = C2H3 + CH4 6.0E07 1.560 16630 0.0 0.0 0.0 - - C2H3 + H = C2H2 + H2 4.5E13 0.000 0 0.0 0.0 0.0 -// CH3 + CH = C2H3 + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + O = CH2CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + OH = C2H2 + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - - C2H3 + HO2 = CH2CHO + OH 3.0E13 0.000 0 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHOO 1.1E12 0.000 -1680 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2O + HCO 6.3E12 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH2CHO + O 4.8E12 0.000 4800 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = C2H2 + HO2 7.6E11 0.000 7930 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3O + CO 2.8E11 0.000 3130 0.0 0.0 0.0 -// PM 60 bar - C2H3 + O2 = CH3 + CO2 1.3E10 0.000 3130 0.0 0.0 0.0 - - - C2H3 + CH2O = C2H4 + HCO 5.4E03 2.810 5860 0.0 0.0 0.0 - C2H3 + HCO = C2H4 + CO 9.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + CH3 = C2H2 + CH4 2.1E13 0.000 0 0.0 0.0 0.0 -// C2H3 + CH = CH2 + C2H2 5.0E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H3 = C2H4 + C2H2 1.5E13 0.000 0 0.0 0.0 0.0 - C2H3 + C2H = C2H2 + C2H2 3.0E13 0.000 0 0.0 0.0 0.0 - -// CH3 + C = C2H2 + H 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2 + CH = C2H2 + H 4.0E13 0.000 0 0.0 0.0 0.0 - CH2 + CH2 = C2H2 + H + H 3.2E13 0.000 0 0.0 0.0 0.0 -//CH2 + CH2 = C2H2 + H + H 4.0E13 0.000 0 0.0 0.0 0.0 - - C2H2 + O = HCCO + H 1.4E07 2.000 1900 0.0 0.0 0.0 - C2H2 + O = CH2 + CO 6.1E06 2.000 1900 0.0 0.0 0.0 - C2H2 + O = C2H + OH 3.2E15 -0.600 15000 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CH3 + CO 1.3E09 0.730 2579 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH3 + CO 4.3E08 0.920 3736 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH3 + CO 8.3E05 1.770 4697 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = HCCOH + H 2.4E06 2.000 12713 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = HCCOH + H 3.2E06 1.970 12810 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = HCCOH + H 7.3E06 1.890 13603 0.0 0.0 0.0 - -// 1 atm -//C2H2 + OH = CHCHOH 1.9E44 -11.380 6299 0.0 0.0 0.0 -// // DUPLICATE -// 1 atm -//C2H2 + OH = CHCHOH 3.5E31 -6.200 6635 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 1.5E24 -4.060 3261 0.0 0.0 0.0 -// // DUPLICATE -// 10 atm -C2H2 + OH = CHCHOH 4.5E31 -5.920 8761 0.0 0.0 0.0 -// // DUPLICATE -// 100 atm - C2H2 + OH = CHCHOH 6.2E20 -2.800 2831 0.0 0.0 0.0 - // DUPLICATE -// 100 atm - C2H2 + OH = CHCHOH 1.6E29 -4.910 9734 0.0 0.0 0.0 - // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 - - H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 - H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 - H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 - - C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 -// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 - C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 - C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 - C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 - - -// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 - C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 - C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 - - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = >CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 = >CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHOOH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHOOH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHOOH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - -// 1 atm -// CH3CHOOH = CH3CHO + OH 3.5E12 -0.947 979 0.0 0.0 0.0 -// 10 atm -CH3CHOOH = CH3CHO + OH 3.5E13 -0.947 980 0.0 0.0 0.0 -// 100 atm -//CH3CHOOH = CH3CHO + OH 5.8E14 -1.012 1068 0.0 0.0 0.0 - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit -// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - -// 60atm, 6-900K fit -// CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -// meohcys4e (100 atm) -// CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 - - - - OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 - OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 - - HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = >HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = >CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 - HOCH2CH2OO + HO2 = >CH2OOH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O = >HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O = >CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - HOCH2CH2OO + CH2O = >CH2OOH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + C2H4 = >HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 - HOCH2CH2OO + C2H4 = >CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt deleted file mode 100644 index 826112d7..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/reactions.txt +++ /dev/null @@ -1,980 +0,0 @@ -// CFG - -Unit: -A: mol/cm3/s -E: cal/mol - -Reactions: - - - -// Glarborg, -// -// ***************************************************************************** -// H2/O2 subset * -// ***************************************************************************** -// - - H + O2 = O + OH 3.6E15 -0.410 16600 0.0 0.0 0.0 - - - H + H + H2 = H2 + H2 1.0E17 -0.600 0 0.0 0.0 0.0 - H + H + H2O = H2 + H2O 1.0E19 -1.000 0 0.0 0.0 0.0 - - O + H2 = OH + H 3.8E12 0.000 7948 0.0 0.0 0.0 - // DUPLICATE - O + H2 = OH + H 8.8E14 0.000 19175 0.0 0.0 0.0 - // DUPLICATE - - OH + OH = O + H2O 4.3E03 2.700 -1822 0.0 0.0 0.0 - - - OH + H2 = H + H2O 2.1E08 1.520 3449 0.0 0.0 0.0 - H2 + O2 = HO2 + H 7.4E05 2.433 53502 0.0 0.0 0.0 - HO2 + H = OH + OH 8.4E13 0.000 400 0.0 0.0 0.0 - HO2 + H = H2O + O 1.4E12 0.000 0 0.0 0.0 0.0 - HO2 + O = OH + O2 1.6E13 0.000 -445 0.0 0.0 0.0 - -// These three add up to give Glarborg's preferred rate, but the third of them -// has a negative A which RMG does not like: - // HO2 + OH = H2O + O2 3.6E21 -2.100 9000 0.0 0.0 0.0 - // // DUPLICATE - // HO2 + OH = H2O + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - // // DUPLICATE - // HO2 + OH = H2O + O2 -2.2E96 -24.000 49000 0.0 0.0 0.0 - // // DUPLICATE -// Instead here is a rate from Baulch et al JPCRF 1994 as reported by -// http://kinetics.nist.gov/kinetics/Detail?id=1994BAU/COB847-1033:91 -// although the valid temperature range is not very large... - HO2 + OH = H2O + O2 2.89E13 0.000 -497 *1.58 0.0 0.0 - - HO2 + HO2 = H2O2 + O2 1.9E11 0.000 -1408 0.0 0.0 0.0 - // DUPLICATE - HO2 + HO2 = H2O2 + O2 1.0E14 0.000 11034 0.0 0.0 0.0 - // DUPLICATE - - H2O2 + H = H2O + OH 1.0E13 0.000 3580 0.0 0.0 0.0 - H2O2 + H = HO2 + H2 1.7E12 0.000 3760 0.0 0.0 0.0 - H2O2 + O = HO2 + OH 9.6E06 2.000 3970 0.0 0.0 0.0 - - H2O2 + OH = H2O + HO2 1.9E12 0.000 427 0.0 0.0 0.0 - // DUPLICATE - H2O2 + OH = H2O + HO2 1.6E18 0.000 29410 0.0 0.0 0.0 - // DUPLICATE - -// -// ***************************************************************************** -// CO/CO2 subset * -// ***************************************************************************** -// - - - CO + O2 = CO2 + O 4.7E12 0.000 60500 0.0 0.0 0.0 - CO + HO2 = CO2 + OH 1.6E05 2.180 17943 0.0 0.0 0.0 -// (0.001 bar, 300>100 atm -//C2H2 + OH = CHCHOH 1.1E08 1.340 332 0.0 0.0 0.0 -// // DUPLICATE -// >>100 atm -//C2H2 + OH = CHCHOH 6.0E07 1.620 240 0.0 0.0 0.0 -// // DUPLICATE - -// 1 atm -//C2H2 + OH = CH2CO + H 7.5E06 1.550 2106 0.0 0.0 0.0 -// 10 atm -C2H2 + OH = CH2CO + H 5.1E06 1.650 3400 0.0 0.0 0.0 -// 100 atm - C2H2 + OH = CH2CO + H 1.5E04 2.450 4477 0.0 0.0 0.0 - - C2H2 + HO2 = CH2O + HCO 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + HO2 = CH2CHO + O 3.0E12 0.000 10000 0.0 0.0 0.0 - C2H2 + O2 = HCO + HCO 7.0E07 1.800 30600 0.0 0.0 0.0 - C2H2 + CH2(S) = C2H2 + CH2 4.0E13 0.000 0 0.0 0.0 0.0 - - H2CC = C2H2 1.0E07 0.000 0 0.0 0.0 0.0 - H2CC + H = C2H2 + H 1.0E14 0.000 0 0.0 0.0 0.0 - H2CC + OH = CH2CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - H2CC + O2 = CH2 + CO2 1.0E13 0.000 0 0.0 0.0 0.0 - - C2 + H2 = C2H + H 4.0E05 2.40 1000 0.0 0.0 0.0 -// CH2 + C = C2H + H 5.0E13 0.000 0 0.0 0.0 0.0 -// C2H + O = CH + CO 5.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = HCCO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2H + OH = C2 + H2O 4.0E07 2.000 8000 0.0 0.0 0.0 - C2H + H2 = C2H2 + H 4.1E05 2.390 864 0.0 0.0 0.0 - C2H + O2 = CO + CO + H 4.7E13 -0.16 0 0.0 0.0 0.0 - C2H + CH4 = CH3 + C2H2 7.2E12 0.000 976 0.0 0.0 0.0 - - -// C2 + O = C + CO 1.0E14 0.000 0 0.0 0.0 0.0 - C2 + OH = C2O + H 5.0E13 0.000 0 0.0 0.0 0.0 - C2 + O2 = CO + CO 9.0E12 0.000 980 0.0 0.0 0.0 - - - CH3CH2OH + H = CH3CHOH + H2 2.6E07 1.650 2827 0.0 0.0 0.0 - CH3CH2OH + H = CH2CH2OH + H2 1.2E07 1.800 5098 0.0 0.0 0.0 - CH3CH2OH + H = CH3CH2O + H2 1.5E07 1.650 3038 0.0 0.0 0.0 - CH3CH2OH + O = CH3CHOH + OH 1.9E07 1.850 1824 0.0 0.0 0.0 - CH3CH2OH + O = CH2CH2OH + OH 9.4E07 1.700 5459 0.0 0.0 0.0 - CH3CH2OH + O = CH3CH2O + OH 1.6E07 2.000 4448 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CHOH + H2O 4.6E11 0.150 0 0.0 0.0 0.0 - CH3CH2OH + OH = CH2CH2OH + H2O 1.7E11 0.270 600 0.0 0.0 0.0 - CH3CH2OH + OH = CH3CH2O + H2O 7.5E11 0.300 1634 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CHOH + H2O2 8.2E03 2.550 10750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH2CH2OH + H2O2 1.2E04 2.550 15750 0.0 0.0 0.0 - CH3CH2OH + HO2 = CH3CH2O + H2O2 2.5E12 0.000 24000 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CHOH + CH4 7.3E02 2.990 7948 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH2CH2OH + CH4 2.2E02 3.180 9622 0.0 0.0 0.0 - CH3CH2OH + CH3 = CH3CH2O + CH4 1.5E02 2.990 7649 0.0 0.0 0.0 - - CH3CHOH + O = CH3CHO + OH 1.0E14 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = CH2OH + CH3 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + H = C2H4 + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CHOH + OH = CH3CHO + H2O 5.0E12 0.000 0 0.0 0.0 0.0 - CH3CHOH + HO2 = CH3CHO + OH + OH 4.0E13 0.000 0 0.0 0.0 0.0 - - CH3CHOH + O2 = CH3CHO + HO2 8.4E15 -1.200 0 0.0 0.0 0.0 - // DUPLICATE - CH3CHOH + O2 = CH3CHO + HO2 4.8E14 0.000 5017 0.0 0.0 0.0 - // DUPLICATE - - CH2CH2OH = CH2CHOH + H 2.2E05 2.840 32920 0.0 0.0 0.0 - CH3CH2O = CH2CH2OH 2.8E-29 11.900 4450 0.0 0.0 0.0 - CH2CH2OH + H = CH3 + CH2OH 1.0E14 0.000 0 0.0 0.0 0.0 - - CH2CH2OH + O = CH2O + CH2OH 4.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + O = HOCH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + OH = CH2CHOH + H2O 2.4E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + OH = HOCH2CHOH 3.3E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 = CH3CH2OH + O2 1.0E12 0.000 0 0.0 0.0 0.0 - CH2CH2OH + HO2 => CH2OH + CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 -//CH2CH2OH + HO2 = HOCH2CH2O + OH 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CH2OH + O2 = CH2CHOH + HO2 1.4E07 1.090 -1975 0.0 0.0 0.0 - - CH3CH2O = CH3CHO + H 1.3E13 0.000 20060 0.0 0.0 0.0 - CH3CH2O + H = CH3CHO + H2 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + OH = CH3CHO + H2O 3.0E13 0.000 0 0.0 0.0 0.0 - CH3CH2O + O2 = CH3CHO + HO2 1.5E10 0.000 645 0.0 0.0 0.0 - CH3CH2O + CO = C2H5 + CO2 9.5E25 -4.930 9080 0.0 0.0 0.0 - - - CH3CHO + H = CH3CO + H2 4.7E13 -0.350 3000 0.0 0.0 0.0 - CH3CHO + H = CH2CHO + H2 1.9E12 0.400 5359 0.0 0.0 0.0 - CH3CHO + O = CH3CO + OH 1.8E18 -1.900 2975 0.0 0.0 0.0 - CH3CHO + O = CH2CHO + OH 3.7E13 -0.200 3556 0.0 0.0 0.0 - CH3CHO + OH = CH3CO + H2O 2.4E11 0.300 -1000 0.0 0.0 0.0 - CH3CHO + OH = CH2CHO + H2O 3.0E13 -0.600 800 0.0 0.0 0.0 - CH3CHO + HO2 = CH3CO + H2O2 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CHO + HO2 = CH2CHO + H2O2 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CHO + O2 = CH3CO + HO2 1.2E05 2.500 37554 0.0 0.0 0.0 - CH3CHO + CH3 = CH3CO + CH4 3.9E-07 5.800 2200 0.0 0.0 0.0 - CH3CHO + CH3 = CH2CHO + CH4 2.5E01 3.150 5727 0.0 0.0 0.0 - - cC2H4O = CH2CHO + H 1.8E13 0.200 71780 0.0 0.0 0.0 - cC2H4O = CH3 + HCO 5.6E13 0.400 61880 0.0 0.0 0.0 - cC2H4O = CH3CO + H 2.4E13 0.250 65310 0.0 0.0 0.0 - cC2H4O = CH2CO + H2 3.6E12 -0.200 63030 0.0 0.0 0.0 - cC2H4O = CH3CHO 3.2E12 -0.750 46424 0.0 0.0 0.0 - cC2H4O = C2H2 + H2O 7.6E12 0.060 69530 0.0 0.0 0.0 -//cC2H4O + H = CH3CHO + H 5.6E13 0.000 10950 0.0 0.0 0.0 - cC2H4O + H = cC2H3O + H2 2.0E13 0.000 8310 0.0 0.0 0.0 - cC2H4O + H = C2H3 + H2O 5.0E09 0.000 5000 0.0 0.0 0.0 - cC2H4O + H = C2H4 + OH 9.5E10 0.000 5000 0.0 0.0 0.0 - cC2H4O + O = cC2H3O + OH 1.9E12 0.000 5250 0.0 0.0 0.0 - cC2H4O + OH = cC2H3O + H2O 1.8E13 0.000 3610 0.0 0.0 0.0 - cC2H4O + HO2 = cC2H3O + H2O2 4.0E12 0.000 17000 0.0 0.0 0.0 - cC2H4O + O2 = cC2H3O + HO2 4.0E13 0.000 61500 0.0 0.0 0.0 - cC2H4O + CH3 = cC2H3O + CH4 1.1E12 0.000 11830 0.0 0.0 0.0 - - CH2CHOH + H = CHCHOH + H2 2.4E02 3.630 11266 0.0 0.0 0.0 - CH2CHOH + H = CH2CHO + H2 1.5E07 1.700 3000 0.0 0.0 0.0 - - CH2CHOH + O = CH2OH + HCO 3.9E12 0.000 1494 0.0 0.0 0.0 - // DUPLICATE - CH2CHOH + O = CH2OH + HCO 6.2E13 0.000 6855 0.0 0.0 0.0 - // DUPLICATE - - CH2CHOH + O = CH2CHO + OH 1.6E07 2.000 4400 0.0 0.0 0.0 - CH2CHOH + OH = CHCHOH + H2O 1.3E-1 4.200 -860 0.0 0.0 0.0 - CH2CHOH + OH = CH2CHO + H2O 7.5E11 0.300 1600 0.0 0.0 0.0 - CH2CHOH + O2 => CH2O + HCO + OH 3.5E07 1.800 39000 0.0 0.0 0.0 - -// 1 atm -// CHCHOH = HCCOH + H 1.1E31 -6.153 51383 0.0 0.0 0.0 -// 10 atm -CHCHOH = HCCOH + H 1.5E32 -6.168 52239 0.0 0.0 0.0 -// 100 atm -//CHCHOH = HCCOH + H 5.5E29 -5.057 52377 0.0 0.0 0.0 - - CHCHOH + H = CH2CHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O = OCHCHO + H 5.0E13 0.000 0 0.0 0.0 0.0 - CHCHOH + O2 = HCCOH + HO2 1.4E02 3.400 3700 0.0 0.0 0.0 -//#CHCHOH + O2 = OCHCHO + OH 2.5E12 0.000 0 0.0 0.0 0.0 - - cC2H3O = CH2CHO 8.7E31 -6.900 14994 0.0 0.0 0.0 - cC2H3O = CH2CO + H 5.0E13 0.000 14863 0.0 0.0 0.0 - cC2H3O = CH3 + CO 7.1E12 0.000 14280 0.0 0.0 0.0 - - -// ( 0.01 bar) -//CH2CHO = CH2CO + H 2.4E25 -4.800 43424 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH2CO + H 2.4E30 -5.860 46114 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH2CO + H 1.3E34 -6.570 49454 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH2CO + H 3.5E36 -6.920 52979 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH2CO + H 1.2E36 -6.480 55171 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH2CO + H 1.4E15 -0.150 45606 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH2CHO = CH3 + CO 1.2E30 -6.070 41332 0.0 0.0 0.0 -// ( 0.1 bar) -//CH2CHO = CH3 + CO 6.4E32 -6.570 44282 0.0 0.0 0.0 -// ( 1 bar) -//CH2CHO = CH3 + CO 6.5E34 -6.870 47191 0.0 0.0 0.0 -// ( 10 bar) -CH2CHO = CH3 + CO 2.2E35 -6.760 49548 0.0 0.0 0.0 -// (100 bar) -// CH2CHO = CH3 + CO 2.2E33 -5.970 50448 0.0 0.0 0.0 -// (high-PL) -//CH2CHO = CH3 + CO 2.9E12 0.290 40326 0.0 0.0 0.0 - - CH2CHO + H = CH3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH3CO + H 3.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + H = CH2CO + H2 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + O = CH2CO + OH 5.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2CO + H2O 2.0E13 0.000 0 0.0 0.0 0.0 - CH2CHO + OH = CH2OH + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - -// 1 atm -//CH2CHO + O2 = CH2O + CO + OH 5.7E17 -1.757 11067 0.0 0.0 0.0 -// 10 atm -CH2CHO + O2 = CH2O + CO + OH 1.1E14 -0.610 11422 0.0 0.0 0.0 -// 100 atm -// CH2CHO + O2 = CH2O + CO + OH 1.5E-10 6.690 4868 0.0 0.0 0.0 - -//#CH2CHO + O2 = OCHCHO + OH 2.2E11 0.000 1500 0.0 0.0 0.0 - CH2CHO + CH3 = C2H5 + CO + H 4.9E14 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH2O + HCO + OH 7.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + HO2 = CH3CHO + O2 3.0E12 -0.500 0 0.0 0.0 0.0 - CH2CHO + CH2 = C2H4 + HCO 5.0E13 0.000 0 0.0 0.0 0.0 -// CH2CHO + CH = C2H3 + HCO 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( 0.01 bar) -//CH3CO = CH3 + CO 6.9E14 -1.970 14584 0.0 0.0 0.0 -// ( 0.1 bar) -//CH3CO = CH3 + CO 2.0E16 -2.090 15197 0.0 0.0 0.0 -// ( 1 bar) -//CH3CO = CH3 + CO 6.5E18 -2.520 16436 0.0 0.0 0.0 -// ( 10 bar) -CH3CO = CH3 + CO 8.2E19 -2.550 17263 0.0 0.0 0.0 -// (100 bar) -// CH3CO = CH3 + CO 1.3E20 -2.320 18012 0.0 0.0 0.0 -// (high-PL) -//CH3CO = CH3 + CO 1.1E12 0.630 16895 0.0 0.0 0.0 - - CH2CO + H = CH3CO 2.3E08 1.610 2627 0.0 0.0 0.0 - CH3CO + H = CH3 + HCO 2.1E13 0.000 0 0.0 0.0 0.0 - CH3CO + H = CH2CO + H2 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH3 + CO2 1.6E14 0.000 0 0.0 0.0 0.0 - CH3CO + O = CH2CO + OH 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + OH = CH2CO + H2O 1.2E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3OO = CH3 + CO2 + CH3O 2.4E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = C2H6 + CO 3.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + CH3 = CH2CO + CH4 5.3E13 0.000 0 0.0 0.0 0.0 - CH3CO + O2 = CH2O + CO + OH 1.9E12 0.000 0 0.0 0.0 0.0 - - CH2CO + H = CH3 + CO 3.3E10 0.851 2840 0.0 0.0 0.0 - CH2CO + H = HCCO + H2 3.0E07 2.000 10000 0.0 0.0 0.0 -// CH + CH2O = CH2CO + H 9.5E13 0.000 -517 0.0 0.0 0.0 - CH2CO + O = CO2 + CH2 1.8E12 0.000 1350 0.0 0.0 0.0 - CH2CO + O = HCCO + OH 2.0E07 2.000 10000 0.0 0.0 0.0 - CH2CO + OH = CH2OH + CO 1.0E12 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = CH3 + CO2 6.7E11 0.000 -1013 0.0 0.0 0.0 - CH2CO + OH = HCCO + H2O 1.0E07 2.000 3000 0.0 0.0 0.0 - CH2CO + CH2(S) = C2H4 + CO 1.6E14 0.000 0 0.0 0.0 0.0 - - HCCOH + H = HCCO + H2 3.0E07 2.000 1000 0.0 0.0 0.0 - HCCOH + O = HCCO + OH 2.0E07 2.000 1900 0.0 0.0 0.0 - HCCOH + OH = HCCO + H2O 1.0E07 2.000 1000 0.0 0.0 0.0 - - - HCCO + H = CH2(S) + CO 1.5E14 0.000 0 0.0 0.0 0.0 - HCCO + O = CO + CO + H 1.0E14 0.000 0 0.0 0.0 0.0 - HCCO + OH = HCO + HCO 1.0E13 0.000 0 0.0 0.0 0.0 - HCCO + OH = C2O + H2O 6.0E13 0.000 0 0.0 0.0 0.0 - HCCO + O2 = CO2 + CO + H 4.9E12 -0.142 1150 0.0 0.0 0.0 - HCCO + O2 = CO + CO + OH 1.6E11 -0.020 1020 0.0 0.0 0.0 - HCCO + O2 = HCO + CO + O 2.2E02 2.690 3540 0.0 0.0 0.0 - HCCO + CH2 = C2H3 + CO 3.0E13 0.000 0 0.0 0.0 0.0 -// HCCO + CH = C2H2 + CO 5.0E13 0.000 0 0.0 0.0 0.0 - HCCO + HCCO = C2H2 + CO + CO 1.0E13 0.000 0 0.0 0.0 0.0 - - - -// C2O + H = CH + CO 1.3E13 0.000 0 0.0 0.0 0.0 - C2O + O = CO + CO 5.2E13 0.000 0 0.0 0.0 0.0 - C2O + OH = CO + CO + H 2.0E13 0.000 0 0.0 0.0 0.0 - C2O + O2 = CO + CO + O 1.0E13 0.000 2600 0.0 0.0 0.0 - C2O + O2 = CO + CO2 1.0E13 0.000 2600 0.0 0.0 0.0 - -// C2O + C = CO + C2 1.0E14 0.000 0 0.0 0.0 0.0 - -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 1 bar) -// CH3CH2OOH = CH3CH2O + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 10 bar) -CH3CH2OOH = CH3CH2O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b], 50 bar) -//CH3CH2OOH = CH3CH2O + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// ( = CH3OOH = CH3O + OH[ZHU/LIN01b],high P limit) -//CH3CH2OOH = CH3CH2O + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH3CH2OOH + H = CH3CHO + OH + H2 6.5E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2OO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + H = CH3CH2O + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CHO + OH + OH 1.6E13 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + O = CH3CH2OO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CHO + OH + H2O 7.2E11 0.000 -258 0.0 0.0 0.0 - CH3CH2OOH + OH = CH3CH2OO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH3CH2OOH + HO2 = CH3CH2OO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - - - CH3CH2OO + H = CH3CH2O + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH3CH2OO + O = CH3CH2O + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2OH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH3CH2OO + OH = CH3CH2O + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH3CH2OO + HO2 = CH3CH2OOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH3CH2OO + CO = CH3CH2O + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH3CH2OO + CH3 = CH3CH2O + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + CH4 = CH3CH2OOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH3CH2OO + CH3OH = CH3CH2OOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH3CH2OO + CH2O = CH3CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH3CH2OO + C2H5 = CH3CH2O + CH3CH2O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH3CH2OO + C2H6 = CH3CH2OOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH3CO 2.4E19 -2.200 14030 0.0 0.0 0.0 - CH3CH2OO + CH3CHO = CH3CH2OOH + CH2CHO 2.3E11 0.400 14864 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CH2O + CH3CH2O + O2 2.9E11 -0.270 408 0.0 0.0 0.0 - CH3CH2OO + CH3CH2OO = CH3CHO + CH3CH2OH + O2 4.3E09 0.000 -850 0.0 0.0 0.0 - - - - CH2CH2OOH = cC2H4O + OH 1.3E10 0.720 15380 0.0 0.0 0.0 - CH2CH2OOH = CH3CH2OO 1.2E07 1.040 17980 0.0 0.0 0.0 - CH2CH2OOH = C2H4 + HO2 1.3E11 0.520 16150 0.0 0.0 0.0 - -// est = CH3OOH = CH3O + OH, 1 bar -// CH2CHOOH = CH2CHO + OH 2.0E35 -6.700 47450 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 10 bar) -CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH, 50 bar) -//CH2CHOOH = CH2CHO + OH 2.8E26 -3.500 46340 0.0 0.0 0.0 -// est = CH3OOH = CH3O + OH,high P limit) -//CH2CHOOH = CH2CHO + OH 2.2E17 -0.420 44622 0.0 0.0 0.0 - - CH2CHOOH + H = CH2CHOO + H2 4.3E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + H = CH2CHO + H2O 1.2E10 0.000 1860 0.0 0.0 0.0 - CH2CHOOH + O = CH2CHOO + OH 8.7E12 0.000 4750 0.0 0.0 0.0 - CH2CHOOH + OH = CH2CHOO + H2O 1.1E12 0.000 -437 0.0 0.0 0.0 - CH2CHOOH + HO2 = CH2CHOO + H2O2 4.1E04 2.500 10206 0.0 0.0 0.0 - -// 100 atm - CH2CHOO = C2H2 + HO2 9.6E48 -8.868 110591 0.0 0.0 0.0 -// 100 atm - CH2CHOO = CH2O + HCO 3.1E47 -8.701 111046 0.0 0.0 0.0 -// 60atm, 6-900K fit -// CH2CHOO = CYCOOC. 3.9E09 0.000 22250 0.0 0.0 0.0 -// 100 atm -//CH2CHOO = CYCOOC. 1.1E19 -2.782 26427 0.0 0.0 0.0 - - CH2CHOO + H = CH2CHO + OH 9.6E13 0.000 0 0.0 0.0 0.0 - CH2CHOO + O = CH2CHO + O2 1.6E13 0.000 -145 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHOH + O2 2.0E15 -0.600 0 0.0 0.0 0.0 - CH2CHOO + OH = CH2CHO + HO2 4.0E11 0.600 0 0.0 0.0 0.0 - CH2CHOO + HO2 = CH2CHOOH + O2 4.5E11 0.000 -1391 0.0 0.0 0.0 - CH2CHOO + CO = CH2CHO + CO2 1.6E05 2.180 17940 0.0 0.0 0.0 - CH2CHOO + CH3 = CH2CHO + CH3O 5.1E12 0.000 -1411 0.0 0.0 0.0 - CH2CHOO + CH4 = CH2CHOOH + CH3 4.7E04 2.500 21000 0.0 0.0 0.0 - CH2CHOO + CH3OH = CH2CHOOH + CH2OH 4.0E13 0.000 19400 0.0 0.0 0.0 - CH2CHOO + CH2O = CH2CHOOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 - CH2CHOO + C2H6 = CH2CHOOH + C2H5 8.6E00 3.760 17200 0.0 0.0 0.0 - -// 60atm, 6-900K fit -// CYCOOC. = CH2O + HCO 6.1E10 0.000 914 0.0 0.0 0.0 -// meohcys4e (100 atm) -// CYCOOC. = OCHCHO + H 1.6E13 -1.093 3159 0.0 0.0 0.0 - - - - OCHCHO + H = CH2O + HCO 3.0E13 0.000 0 0.0 0.0 0.0 - OCHCHO + OH = HCO + CO + H2O 6.6E12 0.000 0 0.0 0.0 0.0 - - HOCH2CH2OO = CH2O + CH2O + OH 9.4E08 0.994 22250 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 = HOCH2CH2OOH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 => HOCH2CH2O + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + HO2 => CH2O + CH2OH + OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -// HOCH2CH2OO + HO2 => CH2O + OH + CH2OH + O2 2.5E11 0.000 -1490 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O => HOCH2CH2OOH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + CH2O => CH2O + CH2OH + OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -// HOCH2CH2OO + CH2O => CH2O + OH + CH2OH + HCO 4.1E04 2.500 10206 0.0 0.0 0.0 -//HOCH2CH2OO + C2H4 => HOCH2CH2O + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 - HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO 2.2E12 0.000 17200 0.0 0.0 0.0 \ No newline at end of file diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/scrap.py b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/scrap.py deleted file mode 100755 index eed523ab..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/scrap.py +++ /dev/null @@ -1,41 +0,0 @@ -#! /usr/bin/env python -import re, os -import getopt, sys, subprocess -import shutil - - -# defaults -settings=dict(nproc=2, memory='500MB') - -try: - opts, args = getopt.getopt(sys.argv[1:], "hvn:st:", ["help", "nproc=", "saveonly", "template="]) -except getopt.GetoptError, err: - # print help information and exit: - print str(err) # will print something like "option -a not recognized" - usage() - sys.exit(2) - - # OK, now we get to the part where I know what's going on. - # for each file supplied at the command line, do the following - -searchExpression1=re.compile(" ! ") -searchExpression2=re.compile(" !") -for filename in args: - - (fileroot,filextension) = os.path.splitext(filename) - - print fileroot - - fin=open(filename,'r') - com=fin.read() - fin.close - - replaceme = ('DUPLICATE') #RAS07 ING/BOZ03 - - - com = com.replace(replaceme, ' // DUPLICATE ') - - name = filename - fout=open(name,'w') - fout.write(com) - fout.close diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/species.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/species.txt deleted file mode 100755 index f1844646..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3_light/species.txt +++ /dev/null @@ -1,373 +0,0 @@ -/// H,O species - -H -1 H 1 - - -O -1 O 2T - -OH -1 O 1 {2,S} -2 H 0 {1,S} - -H2 -1 H 0 {2,S} -2 H 0 {1,S} - -O2 -1 O 1 {2,S} -2 O 1 {1,S} - - -HO2 -1 O 0 {2,S} {3,S} -2 O 1 {1,S} -3 H 0 {1,S} - -H2O -1 O 0 {2,S} {3,S} -2 H 0 {1,S} -3 H 0 {1,S} - -H2O2 -1 O 0 {2,S} -2 O 0 {1,S} - -// CO species - -CO -1 C 2T {2,D} -2 O 0 {1,D} - -CO2 -1 C 0 {2,D} {3,D} -2 O 0 {1,D} -3 O 0 {1,D} - -HOCO -1 C 1 {2,D} {3,S} -2 O 0 {1,D} -3 O 0 {1,S} - -// C1 species - -CH4 -1 C 0 - -CH3 -1 C 1 - - -CH2 -1 C 2T - -CH2(S) -1 C 2S - - -//CH -//1 C 3 - -//C -//1 C 4 - -//---------------------- - -CH3OH -1 C 0 {2,S} -2 O 0 {1,S} - -CH3O -1 O 1 {2,S} -2 C 0 {1,S} - - -CH2OH -1 C 1 {2,S} -2 O 0 {1,S} - -CH2O -1 C 0 {2,D} -2 O 0 {1,D} - -HCO -1 C 1 {2,D} -2 O 0 {1,D} - -//----------------------- - -CH3OOH -1 C 0 {2,S} -2 O 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} - -//CH2OOH -//1 C 1 {2,S} -//2 O 0 {1,S} {3,S} -//3 O 0 {2,S} - - -// C2 species - -C2H6 -1 C 0 {2,S} -2 C 0 {1,S} - - -C2H5 -1 C 1 {2,S} -2 C 0 {1,S} - -C2H4 -1 C 0 {2,D} -2 C 0 {1,D} - -C2H3 -1 C 1 {2,D} -2 C 0 {1,D} - - -C2H2 -1 C 0 {2,T} -2 C 0 {1,T} - -H2CC -1 C 2 {2,D} -2 C 0 {1,D} - -C2H -1 C 1 {2,T} -2 C 0 {1,T} - -C2 -1 C 1 {2,T} -2 C 1 {1,T} - -//---------------------------- - -CH3CH2OH -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3CH2O -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 O 1 {2,S} - -CH3CHOH -1 C 0 {2,S} -2 C 1 {1,S} {3,S} -3 O 0 {2,S} - -CH2CH2OH -1 C 1 {2,S} -2 C 0 {1,S} {3,S} -3 O 0 {2,S} - -CH3CHO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -cC2H4O -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} - - -//-------------------- - -CH2CHOH -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} - -CHCHOH -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 O 0 {2,S} - -cC2H3O -1 C 1 {2,S} {3,S} -2 C 0 {1,S} {3,S} -3 O 0 {1,S} {2,S} - -HCCOH -1 C 0 {2,T} -2 C 0 {1,T} {3,S} -3 O 0 {2,S} - -CH3CO -1 C 0 {2,S} -2 C 1 {1,S} {3,D} -3 O 0 {2,D} - -CH2CHO -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 O 0 {2,D} - -CH2CO -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -HCCO -1 C 1 {2,D} -2 C 0 {1,D} {3,D} -3 O 0 {2,D} - -C2O -1 C 0 {2,T} {3,S} -2 C 0 {1,T} {3,S} -3 O 0 {1,S} {2,S} - -OCHCHO -1 O 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} - -// ---------------------- - -CH3CH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - -CH3CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} - - -//CH3CHOOH -//1 O 0 {2,S} -//2 O 0 {1,S} {3,S} -//3 C 1 {2,S} {4,S} -//4 C 0 {3,S} - - -CH2CH2OOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 1 {3,S} - -CH2CHOOH -1 O 0 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -CH2CHOO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} - -// what is this?!? -//CYCOOC. - -HOCH2CH2OO -1 O 1 {2,S} -2 O 0 {1,S} {3,S} -3 C 0 {2,S} {4,S} -4 C 0 {3,S} {5,S} -5 O 0 {4,S} - -// ------------ - -C3H6 -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} - -CH2CHCH2 -1 C 1 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} - -CH3CCH2 -1 C 0 {2,D} -2 C 1 {1,D} {3,S} -3 C 0 {2,S} - -CH3CHCH -1 C 1 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} - -H2CCCH2 -1 C 0 {2,D} -2 C 0 {1,D} {3,D} -3 C 0 {2,D} - -H3CCCH -1 C 0 {2,1} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} - -cC3H4 -1 C 0 {2,S} {3,S} -2 C 0 {1,S} {3,D} -3 C 0 {1,S} {2,D} - -H2CCCH -1 C 1 {2,1} -2 C 0 {1,S} {3,T} -3 C 0 {2,T} - -C3H2 -1 C 1 {2,D} -2 C 0 {1,D} {3,D} -3 C 1 {2,D} - -C3H -1 C 1 {2,D} {3,S} -2 C 0 {1,D} {3,D} -3 C 0 {1,S} {2,D} - -// ------------------------- - -C2H5CHO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} - - -C2H5CO -1 C 0 {2,S} -2 C 0 {1,S} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} - - -CH2CHCHO -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 0 {2,S} {4,D} -4 O 0 {3,D} - -CH3CHCO -1 C 0 {2,S} -2 C 0 {1,S} {3,D} -3 C 0 {2,D} {4,D} -4 O 0 {3,D} - -CH2CHCO -1 C 0 {2,D} -2 C 0 {1,D} {3,S} -3 C 1 {2,S} {4,D} -4 O 0 {3,D} - From 3b51f30d98172d61f50c26f98b2b1225d2d9546f Mon Sep 17 00:00:00 2001 From: Richard West Date: Mon, 28 Mar 2011 12:29:12 -0400 Subject: [PATCH 60/63] Set mode of PDepArrhenius type PDepRateConstants When constructing a PDepRateConstant with some PLOG kinetics, the mode is now set to Mode.PDEPARRHENIUS for that rate constant. --- source/RMG/jing/rxn/PDepRateConstant.java | 2 ++ 1 file changed, 2 insertions(+) diff --git a/source/RMG/jing/rxn/PDepRateConstant.java b/source/RMG/jing/rxn/PDepRateConstant.java index e88113d3..2e984664 100644 --- a/source/RMG/jing/rxn/PDepRateConstant.java +++ b/source/RMG/jing/rxn/PDepRateConstant.java @@ -127,12 +127,14 @@ public PDepRateConstant(double[][] rates, PDepArrheniusKinetics plogKinetics) { rateConstants = rates; chebyshev = null; pDepArrhenius = plogKinetics; + mode = Mode.PDEPARRHENIUS; } public PDepRateConstant(PDepArrheniusKinetics plogKinetics) { rateConstants = null; chebyshev = null; pDepArrhenius = plogKinetics; + mode = Mode.PDEPARRHENIUS; } public PDepRateConstant(ChebyshevPolynomials chebyPols) { From 5082479549af25ce76cfa426fbb0e32bcef5fef2 Mon Sep 17 00:00:00 2001 From: Richard West Date: Mon, 28 Mar 2011 16:04:57 -0400 Subject: [PATCH 61/63] Break Restart! Number of PLOG rates could be different for each reaction. For FAME-generated PLOG reactions, there are probably the same number as there are FAME pressures. However, if PLOG rates are read in from a reaction library or seed mechanism, they will have a different number of PLOG rates. I am about to remove the static nature of PDepArrheniusKinetics.getNumPressures() so the current code will have to break, for restart jobs where FAME-made pdep rates are expressed in PLOG form. Hopefully this commit will help make it relatively easier to fix...? --- source/RMG/jing/rxnSys/ReactionModelGenerator.java | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 53e3d7f7..6fb50d61 100644 --- a/source/RMG/jing/rxnSys/ReactionModelGenerator.java +++ b/source/RMG/jing/rxnSys/ReactionModelGenerator.java @@ -2711,7 +2711,8 @@ private void writePDepNetworks() { int numFamePress = PDepRateConstant.getPressures().length; int numChebyTemps = ChebyshevPolynomials.getNT(); int numChebyPress = ChebyshevPolynomials.getNP(); - int numPlog = PDepArrheniusKinetics.getNumPressures(); + //int numPlog = PDepArrheniusKinetics.getNumPressures(); + int numPlog = numFamePress; // probably often the case for FAME-generated PLOG rates (but not for seed or library reactions) String EaUnits = ArrheniusKinetics.getEaUnits(); bw.write("UnitsOfEa: " + EaUnits); @@ -2724,7 +2725,7 @@ private void writePDepNetworks() { bw.newLine(); bw.write("NumberOfChebyPress: " + numChebyPress); bw.newLine(); - bw.write("NumberOfPLogs: " + numPlog); + bw.write("NumberOfPLogs: Could be different for seed and library reactions, but default for FAME-generated rates is probably "+ numPlog); bw.newLine(); bw.newLine(); From 75d9dcdc3e0a186e2c2a82ce3d732f1673e2be5c Mon Sep 17 00:00:00 2001 From: Richard West Date: Mon, 28 Mar 2011 16:07:43 -0400 Subject: [PATCH 62/63] PLOG pressures could be different for each instance of PDepArrheniusKinetics Instead of being a static list of Pressures (and static int numPressures) these are not static, i.e. they are stored on each instance of PDepArrheniusKinetics. This allows each PDepArrheniusKinetics object to have a different list of pressures. This is important for rates that are read in from reaction libraries or seed mechanisms. --- source/RMG/jing/rxn/PDepArrheniusKinetics.java | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/source/RMG/jing/rxn/PDepArrheniusKinetics.java b/source/RMG/jing/rxn/PDepArrheniusKinetics.java index 9530b0ea..8613adbd 100644 --- a/source/RMG/jing/rxn/PDepArrheniusKinetics.java +++ b/source/RMG/jing/rxn/PDepArrheniusKinetics.java @@ -45,14 +45,14 @@ public class PDepArrheniusKinetics implements PDepKinetics { /** * The list of pressures at which we have Arrhenius parameters. */ - public static Pressure[] pressures; + public Pressure[] pressures; /** * The list of Arrhenius kinetics fitted at each pressure. */ private ArrheniusKinetics[] kinetics; - protected static int numPressures = 0; + protected int numPressures = 0; public PDepArrheniusKinetics(int numP) { pressures = new Pressure[numP]; @@ -120,11 +120,11 @@ public String toChemkinString() { return result; } - public static void setNumPressures(int numP) { + public void setNumPressures(int numP) { if (numP > getNumPressures()) numPressures = numP; } - public static int getNumPressures() { + public int getNumPressures() { return numPressures; } @@ -132,7 +132,7 @@ public ArrheniusKinetics getKinetics(int i) { return kinetics[i]; } - public static void setPressures(Pressure[] ListOfPressures) { + public void setPressures(Pressure[] ListOfPressures) { pressures = ListOfPressures; } From dd7c3f3d3aad818b4e3379b7de27fb49f45bd212 Mon Sep 17 00:00:00 2001 From: Richard West Date: Mon, 28 Mar 2011 18:18:47 -0400 Subject: [PATCH 63/63] Remove redundant 'pkl' parameter from SeedMechanism.readReactions and readPdepReactions. Now that (as of d137bf2a37d2f638bbe305064d4f50d3fb1a0582 ) we are always marking reactions read in via the SeedMechanism.read as being FromPrimaryKineticLibrary, we no longer need to pass the 'pkl' attribute which is always true. --- source/RMG/jing/rxn/ReactionLibrary.java | 4 +-- .../jing/rxnSys/PrimaryKineticLibrary.java | 4 +-- source/RMG/jing/rxnSys/SeedMechanism.java | 26 +++++++++---------- 3 files changed, 17 insertions(+), 17 deletions(-) diff --git a/source/RMG/jing/rxn/ReactionLibrary.java b/source/RMG/jing/rxn/ReactionLibrary.java index 429fceff..37958704 100644 --- a/source/RMG/jing/rxn/ReactionLibrary.java +++ b/source/RMG/jing/rxn/ReactionLibrary.java @@ -133,8 +133,8 @@ public void read(String p_directoryName, String p_name) throws IOException { SeedMechanism sm = new SeedMechanism(); dictionary.putAll(sm.readSpecies(dictionaryFile,p_name,"ReactionLibrary: ")); - library.addAll(sm.readReactions(libraryFile,p_name,dictionary,"ReactionLibrary: ",true)); - library.addAll(sm.readPdepReactions(pdeplibraryFile,p_name,dictionary,"ReactionLibrary: ",true)); + library.addAll(sm.readReactions(libraryFile,p_name,dictionary,"ReactionLibrary: ")); + library.addAll(sm.readPdepReactions(pdeplibraryFile,p_name,dictionary,"ReactionLibrary: ")); return; } catch (Exception e) { diff --git a/source/RMG/jing/rxnSys/PrimaryKineticLibrary.java b/source/RMG/jing/rxnSys/PrimaryKineticLibrary.java index 85976d5d..fe7696f9 100644 --- a/source/RMG/jing/rxnSys/PrimaryKineticLibrary.java +++ b/source/RMG/jing/rxnSys/PrimaryKineticLibrary.java @@ -101,8 +101,8 @@ public void read(String p_directoryName, String p_name) throws IOException { SeedMechanism sm = new SeedMechanism(); speciesSet.putAll(sm.readSpecies(speciesFile,p_name,"Primary Kinetic Library: ")); - reactionSet.addAll(sm.readReactions(reactionFile,p_name,speciesSet,"Primary Kinetic Library: ",true)); - reactionSet.addAll(sm.readPdepReactions(pdepreactionFile,p_name,speciesSet,"Primary Kinetic Library: ",true)); + reactionSet.addAll(sm.readReactions(reactionFile,p_name,speciesSet,"Primary Kinetic Library: ")); + reactionSet.addAll(sm.readPdepReactions(pdepreactionFile,p_name,speciesSet,"Primary Kinetic Library: ")); return; } catch (Exception e) { diff --git a/source/RMG/jing/rxnSys/SeedMechanism.java b/source/RMG/jing/rxnSys/SeedMechanism.java index 126e2186..2cf6dc21 100644 --- a/source/RMG/jing/rxnSys/SeedMechanism.java +++ b/source/RMG/jing/rxnSys/SeedMechanism.java @@ -116,15 +116,15 @@ public void read(String p_directoryName, boolean p_fromRestart, String seedMechN String pdepreactionFile = p_directoryName + "pdepreactions.txt"; speciesSet.putAll(readSpecies(speciesFile,seedMechName,"Seed Mechanism: ")); - reactionSet.addAll(readReactions(reactionFile,seedMechName,speciesSet,"Seed Mechanism: ",true)); - reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",true)); + reactionSet.addAll(readReactions(reactionFile,seedMechName,speciesSet,"Seed Mechanism: ")); + reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ")); } else { String speciesFile = p_directoryName + "coreSpecies.txt"; String pdepreactionFile = p_directoryName + "pdepreactions.txt"; speciesSet.putAll(readSpecies(speciesFile,seedMechName,"Seed Mechanism: ")); - reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ",true)); + reactionSet.addAll(readPdepReactions(pdepreactionFile,seedMechName,speciesSet,"Seed Mechanism: ")); } return; } @@ -135,7 +135,7 @@ public void read(String p_directoryName, boolean p_fromRestart, String seedMechN } - public LinkedHashSet readReactions(String p_reactionFileName, String p_name, HashMap allSpecies, String source, boolean pkl) throws IOException { + public LinkedHashSet readReactions(String p_reactionFileName, String p_name, HashMap allSpecies, String source) throws IOException { LinkedHashSet localReactions = new LinkedHashSet(); try { FileReader in = new FileReader(p_reactionFileName); @@ -152,10 +152,10 @@ public LinkedHashSet readReactions(String p_reactionFileName, String p_name, Has r = ChemParser.parseArrheniusReaction(allSpecies, line, A_multiplier, E_multiplier); r.setKineticsSource(source+ p_name,0); r.setKineticsComments(" ",0); - if (pkl) { - r.setIsFromPrimaryKineticLibrary(true); - (r.getKinetics())[0].setFromPrimaryKineticLibrary(true); - } + + r.setIsFromPrimaryKineticLibrary(true); + (r.getKinetics())[0].setFromPrimaryKineticLibrary(true); + } catch (InvalidReactionFormatException e) { throw new InvalidReactionFormatException(line + ": " + e.getMessage()); @@ -220,7 +220,7 @@ public HashMap readSpecies(String p_speciesFileName, String p_name, String sourc } } - public LinkedHashSet readPdepReactions(String pdepFileName, String p_name, HashMap allSpecies, String source, boolean pkl) throws IOException { + public LinkedHashSet readPdepReactions(String pdepFileName, String p_name, HashMap allSpecies, String source) throws IOException { LinkedHashSet localReactions = new LinkedHashSet(); LinkedList pdepNetworks = getPDepNetworks(); try { @@ -464,10 +464,10 @@ numM,new Pressure(Pmin,"bar"),new Pressure(Pmax,"bar"), tbr.setKineticsSource(source+ p_name,0); tbr.setKineticsComments(" ",0); - if (pkl) { // RHW thinks this should always be set - it later determines if the rate is multiplied by the reaction path degeneracy or not. - tbr.setIsFromPrimaryKineticLibrary(true); - (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); - } + // RHW thinks this should always be set - it later determines if the rate is multiplied by the reaction path degeneracy or not. + tbr.setIsFromPrimaryKineticLibrary(true); + (tbr.getKinetics())[0].setFromPrimaryKineticLibrary(true); + localReactions.add(tbr); Reaction reverse = tbr.getReverseReaction(); if (reverse != null) localReactions.add(reverse);