Density-scaling Monte Carlo study of subcritical Lennard-Jonesium

Publisher Website
Google Scholar
Abstract
In density-scaling Monte Carlo (DSMC) one covers a substantial range of density in a single simulation, obtaining the free energy as well as the usual ensemble averages; a further advantage is the avoidance of quasiergodicity. The method is applied to the subcritical Lennard-Jones fluid. At kT/ε=1.2, the density range 0.02≤ρσ3≤0.80 was studied in four overlapping DSMC runs; data was extracted at intervals of 0.005, i.e., at a total of 157 densities. Free energies, energies, and pressures are found with striking precision, and reasonable estimates are obtained for heat capacity, compressibility, and kinetic pressure. The liquid–gas phase transition is thus characterized with a precision not otherwise possible.

This publication has 17 references indexed in Scilit: