Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase

Boyd, Nicola Jane; Wilson, Mark Richard

doi:10.1039/c7cp07496d

Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase

Boyd, Nicola Jane; Wilson, Mark Richard

Authors

Nicola Jane Boyd

Professor Mark Wilson mark.wilson@durham.ac.uk
Professor

Abstract

The GAFF-LCFF force field [N. J. Boyd et al., Phys. Chem. Chem. Phys., 2015, 17, 24851] is tested and further improved for use in the simulation of bent-core liquid crystal mesogens. Atomistic simulations are carried out on four systems of bent-core nematogens based on a central bis-(phenyl)oxadiazole (ODBP) motif, providing excellent agreement with experimental, TNI , transition temperatures. Simulations of one bent-core system (C5-Ph-ODBP-Ph-OC12) indicate the presence of a dark conglomerate (DC) phase, with the prediction of a highly unusual nematic to DC phase transition.

Citation

Boyd, N. J., & Wilson, M. R. (2018). Validating an optimized GAFF force field for liquid crystals: TNI predictions for bent-core mesogens and the first atomistic predictions of a dark conglomerate phase. Physical Chemistry Chemical Physics, 20(3), 1485-1496. https://doi.org/10.1039/c7cp07496d

Journal Article Type	Article
Acceptance Date	Dec 11, 2017
Online Publication Date	Dec 11, 2017
Publication Date	Jan 21, 2018
Deposit Date	Dec 12, 2017
Publicly Available Date	Dec 11, 2018
Journal	Physical Chemistry Chemical Physics
Print ISSN	1463-9076
Electronic ISSN	1463-9084
Publisher	Royal Society of Chemistry
Peer Reviewed	Peer Reviewed
Volume	20
Issue	3
Pages	1485-1496
DOI	https://doi.org/10.1039/c7cp07496d