Simulation of a Hard-Spherocylinder Liquid Crystal with the pe

TL;DR

This paper validates the pe physics engine by simulating a hard spherocylinder liquid crystal system, demonstrating accurate results for key parameters and exploring finite size effects with larger system sizes.

Contribution

The study introduces the use of the pe physics engine for simulating dense liquid crystal systems and examines finite size effects on elastic constants.

Findings

Good agreement with literature for nematic order parameter, pressure, and elastic constants.

The pe physics engine can handle larger system sizes than previous methods.

Finite size effects significantly influence the evaluation of elastic constants.

Abstract

The pe physics engine is validated through the simulation of a liquid crystal model system consisting of hard spherocylinders. For this purpose we evaluate several characteristic parameters of this system, namely the nematic order parameter, the pressure, and the Frank elastic constants. We compare these to the values reported in literature and find a very good agreement, which demonstrates that the pe physics engine can accurately treat such densely packed particle systems. Simultaneously we are able to examine the influence of finite size effects, especially on the evaluation of the Frank elastic constants, as we are far less restricted in system size than earlier simulations.