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Comparing atomistic and coarse-grained simulations of P3HT

Journal of Physics: Conference Series (2016) 750(1)
DOI: 10.1088/1742-6596/750/1/012009
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Abstract

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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Gross, J., Ivanov, M., & Janke, W. (2016). Comparing atomistic and coarse-grained simulations of P3HT. In Journal of Physics: Conference Series (Vol. 750). Institute of Physics Publishing. https://doi.org/10.1088/1742-6596/750/1/012009

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