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

## TL;DR

This paper presents an automated molecular simulation method to accurately determine the elastic constants of n-cyanobiphenyl liquid crystals, aligning well with experimental data and enabling future molecular engineering.

## Contribution

It applies and extends existing techniques to the nCB series, providing an automated approach for calculating elastic properties of liquid crystals from molecular models.

## Key findings

- Strong agreement with experimental elastic constants for nCBs.
- Automated process enables efficient elasticity calculations for new molecules.
- Path established for computational design of liquid crystal materials.

## 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.