Molecular simulation of liquid crystals

被引：60
作者：
Allen, Michael P. [1 ,2 ]
机构：
[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England
[2] HH Wills Phys Lab, Tyndall Ave, Bristol BS8 1TL, Avon, England
来源：
MOLECULAR PHYSICS | 2019年 / 117卷 / 18期
关键词：
Liquid crystals; molecular dynamics; Monte Carlo; molecular simulation; ISOTROPIC-NEMATIC TRANSITION; MONTE-CARLO-SIMULATION; GAY-BERNE MODEL; HELICAL TWISTING POWER; COARSE-GRAINED MODELS; EQUATION-OF-STATE; HEXATIC SMECTIC B; GAFF FORCE-FIELD; COMPUTER-SIMULATION; PHASE-BEHAVIOR;
D O I：
10.1080/00268976.2019.1612957
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：
This article reviews recent progress in the computer simulation of liquid crystals at the molecular level. It covers the use of simple rigid-body models of the constituent molecules, and more detailed modelling via atomistic force fields. Bulk mesophases, inhomogeneous systems, and interfaces are discussed. Recent progress in calculating elastic properties and dynamics is summarised. As well as presenting an overview, some specific topics of recent interest are highlighted: the biaxial nematic phase, chiral phases, ionic liquid crystals, and charge-transfer systems.
引用
收藏
页码：2391 / 2417
页数：27
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