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二维锯齿硬粒子体系中的向列相和近晶相有序

Nematic and smectic ordering in a system of two-dimensional hard zigzag particles.

机构信息

Institute of Physics, University of Pannonia, P.O. Box 158, Veszprém H-8201 Hungary.

出版信息

J Chem Phys. 2009 Nov 14;131(18):184901. doi: 10.1063/1.3258858.

Abstract

The orientational and positional ordering of the two-dimensional system of hard zigzag particles has been investigated by means of Onsager theory. Analytical results are obtained for the transition densities of the isotropic-nematic and the nematic-smectic phase transitions. It is shown that the stability of the nematic and smectic phases is very sensitive to the molecular shape. In the hard needle limit, only the isotropic-nematic phase transition takes place, while increasing the tail length and the bent angle between the central core and the tails destabilizes the nematic phase. On the other hand the stability of the smectic phase is due to the increasing excluded area cost with bent angle and the tail length. The zigzag particles pack in a layered structure such that they are tilted and form semi-ideal gas in the layers to push the high cost excluded area regions into the interstitial regions. The predictions of Onsager theory are in good agreement with MC simulation data.

摘要

本文采用昂萨格理论研究了二维硬锯齿粒子体系的取向和位置有序。得到了各向同性-向列相和向列-近晶相转变的跃迁密度的解析结果。结果表明,向列相和近晶相的稳定性对分子形状非常敏感。在硬针极限下,仅发生各向同性-向列相转变,而增加尾部长度和中心核与尾部之间的弯曲角度会使向列相失稳。另一方面,近晶相的稳定性归因于弯曲角度和尾部长度增加带来的排斥区成本增加。锯齿粒子以层状结构堆积,使得它们在层内倾斜并形成半理想气体,将高成本排斥区区域推到间隙区域。昂萨格理论的预测与 MC 模拟数据吻合良好。

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