液晶相及缺陷的分子动力学模拟
首发时间:2015-12-08
摘要:本文进行了Gay-Berne液晶体系的分子动力学模拟,研究由于温度变化引起的液晶相变和由圆形边界限制导致的液晶缺陷。我们将液晶分子放置于周期的三维模拟盒子,进行一组具有不同温度的恒温分子动力学模拟,观察到随着温度的降低,液晶从完全无序的各向同性相到向列相再到层状相的相变,这与前人的结果符合。在这组模拟中,液晶的分子指向是均匀的。进一步地,我们将液晶分子放置于圆盘内,锚定圆周上液晶分子的指向。液晶分子的指向不再是均匀的,在一定条件下,我们观察到了向错指数为 1 的两种液晶缺陷。
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Molecular dynamic simulations of phases and defects of liquid crystal
Abstract:In this paper we performed molecular dynamics simulations for the Gay-Berne liquid crystal to study the phase transition due to thermostate and the defects due to some circle boundary confinement. A series of NVT molecular dynamics simulations were carried out for liquid crystals which are in three-dimension simulation boxes. We observed isotropic phase, nematic phase and semetic phase as temperature decreasing. This is consistent with others' privous works. In these simulations, the molecular orientations of liquid crystals are uniform. We then put moleculars in a disk and anchor the molecular orientation and position of each molecular at the circumference. The orientations of liquid crystal on disk will not be uniform any more. Under certain conditions, we observed two types of 1-index defects.
Keywords: Condensed matter physics, liquid crystal defects, molecular dynamics, oder parameter
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