Evaluation of Pressure Tensor in Constant-Volume Simulations of Hard and Soft Convex Bodies

TL;DR

This paper introduces a straightforward method for calculating the pressure tensor in constant-volume Monte Carlo simulations of convex bodies, applicable to both spherical and non-spherical particles, using geometric overlap measures.

Contribution

The method simplifies pressure tensor calculation by requiring only isotropic scaling and geometric overlap counts, improving efficiency and applicability for convex bodies.

Findings

Applicable to convex bodies regardless of shape

Requires only geometric overlap data

Enables pressure tensor profiling in simulations

Abstract

A method for calculating the pressure tensor in constant-volume Monte Carlo simulations of convex bodies is presented. In contrast to other approaches, the method requires only an isotropic scaling of the simulation box, and the counting of simple geometric quantities characterizing overlapping pairs. Non-sphericity presents no special difficulties. The result is expressed as a sum of pairwise contributions, and can therefore be used to compute pressure tensor profiles in a conventional way.