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一种盘状液晶模型的能量景观。

Energy landscape of a model discotic liquid crystal.

作者信息

Chakrabarti Dwaipayan, Wales David J

机构信息

University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2008 May;77(5 Pt 1):051709. doi: 10.1103/PhysRevE.77.051709. Epub 2008 May 30.

Abstract

The potential energy surface of a model discotic liquid crystal is investigated across mesophases as a function of temperature by characterizing the local potential energy minima. The average depth of the minima sampled by the system gradually grows as orientational order increases through the discotic-nematic phase upon cooling, while it remains fairly constant in the isotropic phase for isochoric temperature variation. The high-temperature Arrhenius behavior of the single-particle orientational correlation times is found to break down at a temperature that marks the onset of exploration of deeper potential energy minima. The structural features of the minima reveal an interplay between orientational and translational order, in particular, when the parent phase is discotic-nematic. The local minima then exhibit short-range columns that tend to have local hexagonal packing. The present study and recent work on calamitic liquid crystals [D. Chakrabarti and B. Bagchi, Proc. Natl. Acad. Sci. U.S.A. 103, 7217 (2006)] together reveal a striking similarity between thermotropic liquid crystals and supercooled liquids in the exploration of the energy landscape and the breakdown of Arrhenius behavior for relaxation times.

摘要

通过表征局部势能极小值,研究了一种模型盘状液晶在中间相范围内作为温度函数的势能面。随着冷却过程中通过盘状向列相取向有序度增加,系统采样的极小值的平均深度逐渐增大,而在等容温度变化的各向同性相中,其保持相当恒定。发现单粒子取向关联时间的高温阿仑尼乌斯行为在一个标志着开始探索更深势能极小值的温度下失效。极小值的结构特征揭示了取向有序和平移有序之间的相互作用,特别是当母相为盘状向列相时。此时局部极小值表现出倾向于具有局部六边形堆积的短程柱。本研究以及最近关于棒状液晶的工作[D. 查克拉巴蒂和B. 巴吉,《美国国家科学院院刊》103, 7217 (2006)]共同揭示了热致液晶和过冷液体在能量景观探索以及弛豫时间的阿仑尼乌斯行为失效方面的显著相似性。

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