Persistence Length of Semiflexible Conjugated Polymers using the Improved Hindered Rotation Model

Introduction

The reference paper Predicting Chain Dimensions of Semiflexible Polymers from Dihedral Potentials provides a detailed explanation of the method. The orginal codes were written in Mathematica. This repository aims to replicate the results using Python with code optimization.

Code Optimization
- Load external dihedral potential files.
- Replace cos polyfit with cubic spline.
- Replace recursion with cumsum.
- Replace for loop with vectorization.
- Calculation with 20 repeat units and 50000 samples can be done within 30 seconds.
New Features
- Experimental codes for (A-D1)x-(A-D2)1-x terpolymers (now only work with similar terminal units, e.g., in the demo, D1 = dithenylethene, D2 = ethanediyldithiophene, both are thiophene terminal units)
- Copolymers containing asymetric units in random or alternating connecting modes

Name		Name	Last commit message	Last commit date
Latest commit History 12 Commits
A-D1-A-D2-scan-300K.ipynb		A-D1-A-D2-scan-300K.ipynb
A-D1-A-D2-terpolymer.ipynb		A-D1-A-D2-terpolymer.ipynb
A-T.txt		A-T.txt
ADTDI-FT.txt		ADTDI-FT.txt
Asymmetric-1.txt		Asymmetric-1.txt
Asymmetric-2.txt		Asymmetric-2.txt
CH2-CH2.txt		CH2-CH2.txt
FT-FT.txt		FT-FT.txt
P3HT.ipynb		P3HT.ipynb
README.md		README.md
T-CH2.txt		T-CH2.txt
T-DPP.txt		T-DPP.txt
T-E.txt		T-E.txt
T-T.txt		T-T.txt
TZ-DPP.txt		TZ-DPP.txt
TZ-T.txt		TZ-T.txt
asymmetric-alternating.ipynb		asymmetric-alternating.ipynb
asymmetric-only1.ipynb		asymmetric-only1.ipynb
asymmetric-only2.ipynb		asymmetric-only2.ipynb
asymmetric-random.ipynb		asymmetric-random.ipynb
dihedral-optimized.ipynb		dihedral-optimized.ipynb
pFTBT_Ref.ipynb		pFTBT_Ref.ipynb
three_dihedral_template.ipynb		three_dihedral_template.ipynb
two_dihedral_template.ipynb		two_dihedral_template.ipynb