Poly-(3-hexylthiophene) Model and Code for Molecular Dynamic Simulations

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 17 Sep 2018 English Publisher:ZenodoFunded by:NSF | MRI: Acquisition of a GPU...

Authors: Miller, Evan; Jones, Matthew; Henry, Michael; Jankowski, Eric;

doi: 10.5281/zenodo.1420535 , 10.5281/zenodo.1420534

Poly-(3-hexylthiophene) Model and Code for Molecular Dynamic Simulations

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Abstract

Here we present files necessary for simulating our united-atom poly-(3-hexylthiophene) model in molecular dynamics. The input file "P3HT_Blends.py" acts a wrapper function in which one can specify the number of molecules and the state point for the simulation. The file "opv.py" controls the simulation e.g. initializing and setting up pair interactions. The directory "cme_utils" is a python package that is used by opv.py to help with it's various operations. The p3ht model and building block file for a charge-neutral and charged simulation are presented in the "mlibs" directory.

Related Organizations

Boise State University
United States

Keywords

Molecular Dynamics, Poly-(3-hexylthiophene), organic photovoltaics

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