Infinite-dilution activity coefficients of quadrupolar Lennard-Jones mixtures from computer simulation

Abstract

The calculation of excess Gibbs' function and activity coefficients from simulation requires the precise evaluation of chemical potentials. Such high precision is usually not attainable using the conventional test-particle simulation methods. In this paper a special implementation of Widom's potential distribution theorem is developed and shown to give activity coefficients with high precision. Results for some model mixtures are presented. Comparison with results obtained via conventional simulation methods is made. © 1986 American Institute of Physics.