Abstract:

Thermodynamic properties of binary mixtures of hard spheres of various size and pseudo-hard bodies, mimicking the short-range non-additive repulsive interactions in realistic models of water, have been determined over the entire concentration range using standard NVT Monte Carlo simulations. Virial coefficients of the mixture have also been computed. Having no other theoretical tool currently available, a perturbed virial expansion is examined with respect to its potential to estimate/predict the properties of the mixture without resorting to any fitting of simulation data. The perturbed virial expansion is found to perform quite accurately for the mixtures containing larger spheres, whereas for small spheres dissolved in water the result is only qualitatively correct.

Keywords: pseudo-hard bodies; mixtures; virial coefficients

Document Type: Research article

DOI: 10.1080/00268970802570342

Affiliations: 1: Faculty of Science, J. E. Purkinje University, Czech Republic; 2: Faculty of Science, J. E. Purkinje University, Czech Republic;,E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences, Prague, Czech Republic