Boyd, Nicola Jane and Wilson, Mark Richard (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). pp. 1485-1496.
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.
| Item Type: | Article |
|---|---|
| Full text: | (AM) Accepted Manuscript Download PDF (4297Kb) |
| Status: | Peer-reviewed |
| Publisher Web site: | https://doi.org/10.1039/C7CP07496D |
| Date accepted: | 11 December 2017 |
| Date deposited: | 12 December 2017 |
| Date of first online publication: | 11 December 2017 |
| Date first made open access: | 11 December 2018 |
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