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Issue 3, 2018
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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

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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.

Graphical abstract: 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

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Publication details

The article was received on 06 Nov 2017, accepted on 11 Dec 2017 and first published on 11 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP07496D
Citation: Phys. Chem. Chem. Phys., 2018,20, 1485-1496
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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

    N. J. Boyd and M. R. Wilson, Phys. Chem. Chem. Phys., 2018, 20, 1485
    DOI: 10.1039/C7CP07496D

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