双轴 Gay-Berne 势模型液晶体系中的载流子输运模拟。

Carrier transport simulation in a model liquid crystalline system with the biaxial Gay-Berne potential.

机构信息

Department of Org. and Polym. Mater, Tokyo Institute of Technology, S8-42, 2-12-1 Meguro, Tokyo 152-8552, Japan.

出版信息

J Chem Phys. 2010 Feb 7;132(5):054506. doi: 10.1063/1.3298506.

PMID:20136321

Abstract

In this paper, we performed carrier transport simulation to understand the unusual temperature dependence of the carrier mobility observed in nematic liquid crystals. For this purpose, we made a model liquid crystalline system consisting of biaxial Gay-Berne particles, and then we simulated hopping transport between these particles. The hopping rate was formulated suitably for the biaxial Gay-Berne particles based on the investigation of the electronic overlaps between actual aromatic molecules. The carrier transport simulation was performed by master equation method on the model system prepared by N-P-T ensemble Monte Carlo simulation. We reproduced gradual mobility increase in the nematic phase as a result of the change in the short range molecular order.

摘要

在本文中，我们进行了载流子输运模拟，以理解向列相液晶中观察到的载流子迁移率的异常温度依赖性。为此，我们制作了一个由双轴 Gay-Berne 粒子组成的模型液晶系统，然后模拟了这些粒子之间的跳跃输运。基于对实际芳香族分子之间电子重叠的研究，我们为双轴 Gay-Berne 粒子适当制定了跳跃率。通过 N-P-T 系综蒙特卡罗模拟制备的模型系统，我们使用主方程方法进行了载流子输运模拟。我们再现了随着短程分子有序度的变化，向列相中的迁移率逐渐增加。