Molecular dynamics force fields for organic solar cell materials

Posted on 19.01.2021 - 08:34 by Anders Skovbo Gertsen
This is a collection of molecular dynamics models for organic solar cell materials. These are based on the work presented in the "Multiscale Modelling of Organic Solar Cell Materials" PhD Thesis by Anders S. Gertsen from December 2020, Technical University of Denmark and in Phys. Rev. Mater. 4, 075405, 2020 (doi: 10.1103/PhysRevMaterials.4.075405).

This collection contains:
a) atomistic models for the C16-IDTBT and 2EH-IDTBT polymer donors based on the OPLS-AA force field,
b) atomistic models for the O-IDTBR and EH-IDTBR small-molecule acceptors based on the OPLS-AA force field, and
c) coarse-grained models for the P3HT and PffBT4T-2OD (PCE 11) donor polymers, the O-IDTBR small-molecule acceptor, and the p-cymene and o-methylanisole organic processing solvents,
all for use in the GROMACS molecular dynamics software.

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Gertsen, Anders Skovbo (2021): Molecular dynamics force fields for organic solar cell materials. Technical University of Denmark. Collection. https://doi.org/10.11583/DTU.c.5254236.v1
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