P3HT Coarse-Grained Molecular Dynamics Model

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Wenjie Xia, Yang Wang
DOI: 10.5281/zenodo.18462829
Cited by: 0

Abstract

This record contains the coarse-grained molecular dynamics (CG-MD) model for poly(3-hexylthiophene) (P3HT), implemented in LAMMPS. Included are:• LAMMPS input scripts• Coarse-grained data files• Tabulated interaction potentials This version corresponds to the model reported in the associated Polymer journal publication and is archived to ensure long-term reproducibility and accessibility.

Fields of Study & Subjects

Advanced Physical and Chemical Molecular Interactions Organic Electronics and Photovoltaics Block Copolymer Self-Assembly

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
2 February 2026
Language
EN