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
相关论文
共 458 条
  • [11] Molecular simulation and theory of the isotropic-nematic interface
    Allen, MP
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (12) : 5447 - 5453
  • [12] COMPUTER-SIMULATION OF A BIAXIAL LIQUID-CRYSTAL
    ALLEN, MP
    [J]. LIQUID CRYSTALS, 1990, 8 (04) : 499 - 511
  • [13] Molecular simulation and theory of liquid crystals: chiral parameters, flexoelectric coefficients, and elastic constants
    Allen, MP
    Masters, AJ
    [J]. JOURNAL OF MATERIALS CHEMISTRY, 2001, 11 (11) : 2678 - 2689
  • [14] Molecular dynamics calculation of elastic constants in Gay-Berne nematic liquid crystals
    Allen, MP
    Warren, MA
    Wilson, MR
    Sauron, A
    Smith, W
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (07) : 2850 - 2858
  • [15] MOLECULAR-DYNAMICS SIMULATION USING HARD PARTICLES
    ALLEN, MP
    FRENKEL, D
    TALBOT, J
    [J]. COMPUTER PHYSICS REPORTS, 1989, 9 (06): : 301 - 353
  • [16] Molecular-dynamics simulation of the smectic-A* twist grain-boundary phase
    Allen, MP
    Warren, MA
    Wilson, MR
    [J]. PHYSICAL REVIEW E, 1998, 57 (05): : 5585 - 5596
  • [17] COMPUTER-SIMULATION OF A TWISTED NEMATIC LIQUID-CRYSTAL
    ALLEN, MP
    MASTERS, AJ
    [J]. MOLECULAR PHYSICS, 1993, 79 (02) : 277 - 289
  • [18] CALCULATING THE HELICAL TWISTING POWER OF DOPANTS IN A LIQUID-CRYSTAL BY COMPUTER-SIMULATION
    ALLEN, MP
    [J]. PHYSICAL REVIEW E, 1993, 47 (06) : 4611 - 4614
  • [19] Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations
    Amovilli, Claudio
    Cacelli, Ivo
    Cinacchi, Giorgio
    De Gaetani, Luca
    Prampolini, Giacomo
    Tani, Alessandro
    [J]. THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117 (5-6) : 885 - 901
  • [20] Computer simulation of topological defects around a colloidal particle or droplet dispersed in a nematic host
    Andrienko, D
    Germano, G
    Allen, MP
    [J]. PHYSICAL REVIEW E, 2001, 63 (04): : 417011 - 417018
12345678910