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

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