Comparing atomistic and coarse-grained simulations of P3HT

29th Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics

物理学;计算机科学

Gross, Jonathan^1 ; Ivanov, Momchil^1 ; Janke, Wolfhard^1

Institut für Theoretische Physik and Centre for Theoretical Sciences (NTZ), Universität Leipzig, Postfach 100 920, Leipzig

D-04009, Germany^1

关键词: Atomistic molecular dynamics simulations;    Coarse grained models;    Coarse-grained;    Coarse-grained monte carlo simulations;    Key materials;    Organic photovoltaics;    Poly-3-hexylthiophene;    Single polymer chains;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/750/1/012009/pdf
DOI  :  10.1088/1742-6596/750/1/012009

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Poly(3-hexylthiophene) (P3HT) is a key material used in organic photovoltaics. In this study we assess the validity of two coarse-grained models of P3HT by comparing coarse-grained Monte Carlo simulations to fully atomistic molecular dynamics simulations. Structural properties of single polymer chains of short to medium lengths are compared between the three representations.