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

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. 

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PID https://www.doi.org/10.5281/zenodo.1420535
PID https://www.doi.org/10.5281/zenodo.1420534
URL https://zenodo.org/record/1420535
URL http://dx.doi.org/10.5281/zenodo.1420534
URL https://figshare.com/articles/Poly-_3-hexylthiophene_Model_and_Code_for_Molecular_Dynamic_Simulations/7097474
URL http://dx.doi.org/10.5281/zenodo.1420535
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Access Right Open Source
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Author Miller, Evan, 0000-0001-6831-6165
Author Jones, Matthew, 0000-0003-2255-6686
Author Henry, Michael, 0000-0002-3267-1410
Author Jankowski, Eric, 0000-0002-3870-9993
Contributor Evan Miller
Contributor Matthew Jones
Contributor Michael Henry
Contributor Eric Jankowski
Contributor National Science Foundation
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Collected From Zenodo; figshare; Datacite
Hosted By Zenodo; figshare
Publication Date 2018-09-17
Publisher Zenodo
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Language English
Resource Type Software
keyword Molecular Dynamics, Poly-_3-hexylthiophene_, organic photovoltaics
system:type software
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Source https://science-innovation-policy.openaire.eu/search/software?softwareId=dedup_wf_001::3e50928f4309aaf2c972eb3a2bfd590e
Author jsonws_user
Last Updated 17 December 2020, 22:15 (CET)
Created 17 December 2020, 22:15 (CET)