Automatic Determination of $n$-Cyanobiphenyl Elastic Constants from Molecular Simulation

Abstract

New applications of liquid crystalline materials have increased the need for precise engineering of elastic properties. Recently, Sidky et al. 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. In this work, these techniques are applied to the homologous series of nCB materials, focusing on the standard bend, twist, and splay deformations, using an entirely automated process. Our results show strong 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.