Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation,Molecular Systems Design & Engineering

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Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-06-12 , DOI: 10.1039/c9me00065h
Jiale Shi _{1,

2,

3,

4} , Hythem Sidky _{1,

2,

3,

4} , Jonathan K. Whitmer _{1,

2,

3,

4}

Affiliation

New applications of liquid crystalline materials have increased the need for precise engineering of elastic properties. Recently, Sidky et al. [H. Sidky, J. J. de Pablo, and J. K. Whitmer Phys. Rev. Lett., 2018, 120, 107801] presented methods by which the elastic coefficients of molecular models with atomistic detail can be accurately calculated, demonstrating the result for the ubiquitous mesogen 5CB. However, it is beneficial to future applications to demonstrate how the process may be refined into a precise tool for engineering functional materials. In this work, these techniques are applied to the homologous series of nCB materials and their binary mixtures, focusing on the standard bend, twist, and splay deformations, using an automated process. Our results show exceptional agreement with published experimental measurements for the nCBs and present a path forward to computational molecular engineering of liquid crystal elasticity for novel molecules and mixtures.

中文翻译：

通过分子模拟自动确定向列相中正氰基联苯和正氰基联苯二元混合物的弹性常数

液晶材料的新应用增加了对精确设计弹性性能的需求。最近，Sidky等。[H。Sidky，JJ de Pablo和JK Whitmer Phys。牧师 ，2018，120，107801]给出的方法，通过该分子模型有原子论细节的弹性系数可以精确地计算，表明用于无所不在的介晶5CB的结果。但是，演示如何将过程精炼为用于工程功能材料的精确工具对将来的应用是有益的。在这项工作中，将这些技术应用于n的同源序列CB材料及其二元混合物使用自动化过程，专注于标准弯曲，扭曲和张开变形。我们的结果表明，与已发表的有关n CBs的实验测量结果非常吻合，并为新型分子和混合物的液晶弹性计算分子工程学发展指明了道路。

更新日期：2020-07-13

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