Perpendicular Crossing Chains Enable High Mobility in a Non-Crystalline Conjugated Polymer: Molecular Dynamics Forcefields and Structures

This repository contains molecular dynamics forcefields and structures used to produce results described in the research article: "Perpendicular Crossing Chains Enable High Mobility in a Non-Crystalline Conjugated Polymer" published in Proceedings of the National Academy of Sciences (DOI:10.1073/pnas.2403879121)

The following data is available:

Coarse-grained forcefields of the conjugated polymer C16-IDTBT (12mer and 24mer).

Coarse-grained structures of single chains of C16-IDTBT (12mer and 24mer).

Atomistic forcefields of the conjugated polymer C16-IDTBT (12mer and 24mer).

Atomistic structures of single chains of C16-IDTBT (12mer and 24mer).

Bonded and non-bonded parameter files for the atomistic C16-IDTBT forcefields.

Coarse-grained structures of thin film models (1 x C16-IDTBT 24mers, 3 x C16-IDTBT 12mers, 3 x P3HT 48mers, 3 x PffBT4T-2OD 12mers).

Backmapped (atomistic) structures of thin film models (1 x C16-IDTBT 24mers, 3 x C16-IDTBT 12mers, 3 x P3HT 48mers, 3 x PffBT4T-2OD 12mers).

Coarse-grained models are based on the Martini 3 forcefield: Souza, P. et al., Nature Methods, 2021, (https://doi.org/10.1038/s41592-021-01098-3). The bonded and nonbonded parameters may be sourced from the Martini website: https://cgmartini.nl/

Atomistic models are based on the OPLS-AA forcefield: Kaminski, G. A. et al., J. Phys. Chem. B, 2001, (https://doi.org/10.1021/jp003919d). The required bonded and nonbonded parameters have been included in this repository for convenience.

Please note that the C16-IDTBT atomistic forcefields and single chain structures have previously been published in another repository (https://doi.org/10.11583/DTU.c.5254236.v1). They are included here for completeness.

For any further data related to this research article, please contact the authors.