From molecular model to tensor model of nematic liquid crystals through entropy decomposition

TL;DR

This paper develops a new tensor model for nematic liquid crystals by decomposing the entropy term from molecular models, enabling efficient computation and accurate phase transition simulations.

Contribution

It introduces a novel entropy decomposition method that simplifies the tensor model derivation from molecular models, improving computational feasibility.

Findings

Accurately captures isotropic-nematic phase transition

Successfully models free-boundary droplet configurations

Provides a regularized free energy suitable for numerical methods

Abstract

In the mathematical modeling of nematic liquid crystals, a practical and physically reliable $\mathbf{Q}$-tensor model can be derived from Onsager's molecular model with the Bingham closure. However, this procedure leads to a singular entropy term that implicitly depends on $\mathbf{Q}$, creating both computational and theoretical difficulties. In this paper, we characterize this entropy contribution by splitting it into a singular but explicit leading term and an implicit but regular correction term, the latter of which is proven to be sufficiently regular to be accurately approximated numerically, for example, by neural networks. This yields a computationally convenient free energy that can be used for the computation of nematic liquid crystals. Our numerical experiments demonstrate that the resulting free energy can capture the isotropic-nematic phase transition as well as the free-boundary droplet configurations.