Gibbs ensemble Monte Carlo of nonadditive hard-sphere mixtures

Giuseppe Pellicane; Owen D Pandaram

doi:10.1063/1.4890742

Gibbs ensemble Monte Carlo of nonadditive hard-sphere mixtures

J Chem Phys. 2014 Jul 28;141(4):044508. doi: 10.1063/1.4890742.

Authors

Giuseppe Pellicane¹, Owen D Pandaram¹

Affiliation

¹ School of Chemistry and Physics, University of Kwazulu-Natal, Private Bag X01, Scottsville 3209, Pietermaritzburg, South Africa and National Institute for Theoretical Physics (NITheP), KZN node, Pietermaritzburg, South Africa.

PMID: 25084927
DOI: 10.1063/1.4890742

Abstract

In this article, we perform Gibbs ensemble Monte Carlo (GEMC) simulations of liquid-liquid phase coexistence in nonadditive hard-sphere mixtures (NAHSMs) for different size ratios and non-additivity parameters. The simulation data are used to provide a benchmark to a number of theoretical and mixed theoretical/computer simulation approaches which have been adopted in the past to study phase equilibria in NAHSMs, including the method of the zero of the Residual Multi-Particle Entropy, Integral Equation Theories (IETs), and classical Density Functional Theory (DFT). We show that while the entropic criterium is quite accurate in predicting the location of phase equilibrium curves, IETs and DFT provide at best a semi-quantitative reproduction of GEMC demixing curves.