A soft ellipsoid potential for biaxial molecules : Modeling and computer simulation

TL;DR

This paper introduces a new soft ellipsoid potential model for biaxial molecules, explicitly accounting for energy anisotropy and geometry, and uses molecular dynamics simulations to explore biaxial smectic and nematic phases.

Contribution

The paper presents a novel potential model for biaxial molecules that incorporates configuration-dependent energy anisotropy and geometric features, validated through molecular dynamics simulations.

Findings

Successfully modeled biaxial smectic and nematic phases

Demonstrated the potential's effectiveness in capturing phase behavior

Provided insights into the role of energy anisotropy in phase formation

Abstract

A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics simulation study to generate both biaxial smectic and nematic phases using this new potential.