A tensor model for nematic phases of bent-core molecules based on molecular theory

TL;DR

This paper develops a tensor-based molecular theory model for nematic phases of bent-core molecules, enabling phase diagram predictions based on molecular parameters rather than phenomenological coefficients.

Contribution

It introduces a novel tensor model derived from molecular symmetry that predicts nematic phase diagrams from molecular parameters.

Findings

The model accurately predicts phase diagrams for bent-core molecules.

It extends to star-shaped molecules with similar symmetry.

The free energy form incorporates couplings and derivatives of vectors and tensors.

Abstract

We construct a tensor model for nematic phases of bent-core molecules from molecular theory. The form of free energy is determined by molecular symmetry, which includes the couplings and derivatives of a vector and two second-order tensors, with the coefficients determined by molecular parameters. We use the model to study the nematic phases resulted from the hard-core potential. Unlike most macroscopic models, we are able to obtain the phase diagram about the molecular parameters, but not merely some phenomenological coefficients. The tensor model is applicable to other molecules with the same symmetry, which we demonstrate by studying the phase diagram of star molecules.