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

被引：25

作者：

Boyd, Nicola Jane ^{[1
]}

Wilson, Mark R. ^{[1
]}

机构：

[1] Univ Durham, Dept Chem, South Rd, Durham DH1 3LE, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2018年 / 20卷 / 03期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; CYBOTACTIC NEMATIC PHASE; ORDER; DFT; CONFORMATION;

D O I：

10.1039/c7cp07496d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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, T-NI, 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.

引用

页码：1485 / 1496

页数：12

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