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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

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 Thumbnail


Authors

Nicola Jane Boyd



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.

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
Public URL https://durham-repository.worktribe.com/output/1369875

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