Temperature and density extrapolations in canonical ensemble Monte Carlo simulations

TL;DR

This paper presents a method to combine Monte Carlo simulations at various temperatures and densities using the multiple histogram technique, enabling comprehensive thermodynamic analysis of particle systems.

Contribution

It introduces a novel approach to extrapolate thermodynamic properties across temperature and density ranges in canonical ensemble Monte Carlo simulations.

Findings

Successfully applied to Lennard-Jones fluids

Allows calculation of Helmholtz free energy differences

Facilitates study of phase coexistence

Abstract

We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction potential and to compute the thermodynamic properties over a range of temperatures and densities. The calculation of the Helmholtz free energy relative to some thermodynamic reference state enables us to study phase coexistence properties. We test the method on the Lennard-Jones fluids for which many results are available.