Interaction potentials for soft and hard ellipsoids

TL;DR

This paper derives interaction potentials for simulating mixtures of soft and hard ellipsoids, offering a well-defined microscopic basis without adjustable parameters, and compatible with existing Gay-Berne simulation codes.

Contribution

It introduces a new class of interaction potentials for ellipsoids with a clear microscopic interpretation and no need for adjustable parameters.

Findings

Potentials are similar to Gay-Berne but more physically grounded.

Compatible with existing simulation code modifications.

Computational performance remains unaffected.

Abstract

Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type but have a well-defined microscopic interpretation and no adjustable parameters. Since our potentials require the calculation of similar variables, the modification of existing simulation codes for Gay-Berne potentials is straightforward. The computational performance should remain unaffected.