Comparing Atomistic And Coarse-Grained Simulations Of P3ht

Jonathan Gross,Momchil Ivanov,Wolfhard Janke

29TH WORKSHOP ON RECENT DEVELOPMENTS IN COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS（2016）

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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.

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