diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt index 9c0a976e..aad62b5a 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C1/pdepreactions.txt @@ -118,4 +118,161 @@ 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 / diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C1/reactions.txt index 7160b97c..18b163e9 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 // // ***************************************************************************** @@ -60,173 +71,15 @@ 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 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/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/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 +// 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 +// 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 / +// 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 / +// 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.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 6c3be7e7..a310c357 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 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 - - // // ***************************************************************************** @@ -488,8 +276,7 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 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 -// use cfg value instead -//C2H5 + HO2 = CH3CH2O + OH 3.1E13 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 @@ -517,52 +304,10 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 // 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 + +// Alternative fit to 60 atm,600-900K with no 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 @@ -606,52 +351,6 @@ C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 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 @@ -765,13 +464,6 @@ 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 +474,6 @@ 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 +481,6 @@ 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 +488,6 @@ 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 +536,13 @@ 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 +564,10 @@ 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 +605,6 @@ 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 +615,9 @@ 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 + + + + + + diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/3rdBodyReactions.C2 b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/3rdBodyReactions.C2 deleted file mode 100644 index da189c81..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/3rdBodyReactions.C2 +++ /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/C2_light/new_file.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/new_file.txt deleted file mode 100644 index e69eca4e..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_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/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 a550f2d2..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 74a77c66..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 2670cfa8..00000000 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C2_light/reactions.txt +++ /dev/null @@ -1,901 +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 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 - - 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/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/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/pdepreactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt index 18dce5ee..52d77f57 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/pdepreactions.txt @@ -156,3 +156,297 @@ 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 +// 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 / +// 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 / +// 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.full b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full index c588fa10..bdef75ac 100644 --- a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full +++ b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.full @@ -65,165 +65,102 @@ 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 + +// (0.001-2000 bar, 300 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 / // @@ -511,51 +447,46 @@ 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 - -// 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 +// 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 / + +// Alternative fit to 60 atm,600-900K with no duplicate +// C2H4 + OH = CH2CH2OH 2.4E20 -2.399 3294 + +// 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 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 @@ -599,51 +530,41 @@ C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 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 + +// 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 / 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 @@ -758,12 +679,11 @@ 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 +// 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 / 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 @@ -775,31 +695,22 @@ 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 +// 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 / + 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 @@ -808,12 +719,12 @@ 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 +// 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 / + //#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 @@ -822,18 +733,15 @@ 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 + +// 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 / + 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 @@ -882,14 +790,15 @@ 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 +// 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 / + +//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 @@ -918,25 +827,23 @@ 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 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 / 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) +// 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 / + 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 @@ -971,7 +878,6 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 // 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 diff --git a/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt b/databases/RMG_database/kinetics_libraries/Glarborg/C3/reactions.txt index f7c9b6e9..89446ab2 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 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 - - // // ***************************************************************************** @@ -516,52 +304,10 @@ CH3OOH = CH3O + OH 1.1E28 -4.150 46190 0.0 0.0 0.0 // 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 + +// Alternative fit to 60 atm,600-900K with no 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 @@ -605,52 +351,6 @@ C2H4 + OH = CH2CH2OH 3.0E26 -4.870 2297 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 @@ -764,13 +464,6 @@ 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 +474,6 @@ 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 +481,6 @@ 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 +488,6 @@ 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 +536,6 @@ 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 +564,10 @@ 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 -//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 @@ -1094,8 +718,7 @@ 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 +726,9 @@ 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 @@ -1118,6 +741,7 @@ CH2CHOOH = CH2CHO + OH 1.1E28 -4.150 46190 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 +754,5 @@ 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 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 cadd5a3b..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} - 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/GUI.java b/source/RMG/GUI.java index 24de9823..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 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; } 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) { diff --git a/source/RMG/jing/rxn/PDepReaction.java b/source/RMG/jing/rxn/PDepReaction.java index e2eea256..484e1cce 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; } /** diff --git a/source/RMG/jing/rxn/ReactionLibrary.java b/source/RMG/jing/rxn/ReactionLibrary.java index 41fad387..37958704 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()); } } @@ -124,19 +124,17 @@ 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"; 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) { @@ -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; } diff --git a/source/RMG/jing/rxn/TemplateReactionGenerator.java b/source/RMG/jing/rxn/TemplateReactionGenerator.java index ba26f398..41450d6e 100644 --- a/source/RMG/jing/rxn/TemplateReactionGenerator.java +++ b/source/RMG/jing/rxn/TemplateReactionGenerator.java @@ -118,20 +118,13 @@ 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(); 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 @@ -145,8 +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; @@ -241,8 +233,6 @@ 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"); @@ -256,10 +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/Chemkin.java b/source/RMG/jing/rxnSys/Chemkin.java index 2b9758ea..a2d0ee92 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. @@ -573,53 +573,75 @@ 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(); - /* - * 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); - } - } - - // then get reactions from pressure-dependent networks and add them to pDepList + + // First, get all the seed mechanism reactions into the seedList. + // ... 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. + 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 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(); 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 (nonPDepList.contains(rxn) || nonPDepList.contains(rxn.getReverseReaction())) continue; + + // Made it through all the tests. + pDepList.add(rxn); } } - 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); - } - } - // 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: @@ -633,12 +655,17 @@ 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"); } 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; } @@ -658,7 +685,7 @@ 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"); @@ -667,6 +694,10 @@ 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(); } @@ -726,7 +757,7 @@ 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) { @@ -895,7 +926,7 @@ 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); @@ -922,7 +953,7 @@ 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 c7be4ae1..588709dd 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 @@ -74,11 +75,8 @@ public CoreEdgeReactionModel() { //## operation CoreEdgeReactionModel(HashSet,HashSet) public CoreEdgeReactionModel(LinkedHashSet p_reactedSpeciesSet, LinkedHashSet p_reactionSet) { initRelations(); - - core.setSpeciesSet(p_reactedSpeciesSet); addReactionSet(p_reactionSet); - //#] } @@ -100,7 +98,13 @@ 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) { for (Iterator iter = p_reactionSet.iterator(); iter.hasNext(); ) { @@ -159,11 +163,8 @@ else if (rxnType == -1) { } return; - - - //#] } - + //## operation addReactedReaction(Reaction) public void addReactedReaction(Reaction p_reaction) throws InvalidReactedReactionException { //#[ operation addReactedReaction(Reaction) @@ -186,9 +187,7 @@ public void addReactedReactionSet(LinkedHashSet p_reactedReactionSet) throws Inv } catch (InvalidReactedReactionException e) { throw new InvalidReactedReactionException(e.getMessage()); - } - - + } //#] } @@ -244,23 +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; @@ -280,7 +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) @@ -334,21 +381,11 @@ 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(); - 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); } - - //#] } /** @@ -362,17 +399,21 @@ 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(); @@ -575,13 +616,24 @@ public LinkedHashSet getSpeciesSet() { return getReactedSpeciesSet(); //#] } - + + //## operation getCoreAndSeedSpeciesSet() + public LinkedHashSet getCoreAndSeedSpeciesSet() { + LinkedHashSet speciesSet = new LinkedHashSet(); + speciesSet.addAll(getCore().getSpeciesSet()); + if (seed != null) + speciesSet.addAll(seed.getSpeciesSet()); + return speciesSet; + } + + //## operation getCoreAndSeedSpecies() + public Iterator getCoreAndSeedSpecies() { + return getCoreAndSeedSpeciesSet().iterator(); + } //## operation getUnreactedReactionSet() public LinkedHashSet getUnreactedReactionSet() { //#[ operation getUnreactedReactionSet() return getEdge().getReactionSet(); - - //#] } 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 82eceb97..3c2289c1 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(); @@ -261,46 +260,78 @@ 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; + LinkedHashSet seedList = new LinkedHashSet(); + 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) { 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()) && - !nonpdep_from_seed.contains(rxn) && !nonpdep_from_seed.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)) { + //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 + } + /* + * 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)); + } + 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); - } } - } } - 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(); 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/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/RateBasedPDepRME.java b/source/RMG/jing/rxnSys/RateBasedPDepRME.java index 10caa869..da610ac5 100644 --- a/source/RMG/jing/rxnSys/RateBasedPDepRME.java +++ b/source/RMG/jing/rxnSys/RateBasedPDepRME.java @@ -332,8 +332,8 @@ 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); } } diff --git a/source/RMG/jing/rxnSys/ReactionModelGenerator.java b/source/RMG/jing/rxnSys/ReactionModelGenerator.java index 02da5601..6fb50d61 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; @@ -1089,29 +1081,25 @@ 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); @@ -1388,17 +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