Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation

Abstract

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.