Molecular dynamics calculation of elastic constants in Gay-Berne nematic liquid crystals

被引：110

作者：

Allen, MP

Warren, MA

Wilson, MR

Sauron, A

Smith, W

机构：

[1] UNIV DURHAM, DEPT CHEM, DURHAM DH1 3LE, ENGLAND

[2] SHEFFIELD HALLAM UNIV, INST MAT RES, SHEFFIELD S1 1WB, S YORKSHIRE, ENGLAND

[3] CLRC, DARESBURY LAB, WARRINGTON WA4 4AD, CHESHIRE, ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 07期

关键词：

D O I：

10.1063/1.472147

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：

In this paper we present a molecular dynamics calculation of the Frank elastic constants of a nematic liquid crystal. We study two well-known variants of the Gay-Berne potential, and determine the elastic constants by measuring orientational fluctuations as a function of wave vector, using reasonably large system sizes in the range 1000-8000 molecules. For some of the simulations, a set of Lagrangian constraints was applied in order to keep the director fixed along one of the box axes, facilitating the measurement of fluctuations in components of the reciprocal-space order tensor (Q) over cap(k) in the director frame. (C) 1996 American Institute of Physics.

引用

页码：2850 / 2858

页数：9