Thermodynamics of pseudo-hard body mixtures
Authors: Rouha, Michael1; Nezbeda, Ivo2
Source: Molecular Physics, Volume 106, Numbers 21-23, November 2008 , pp. 2481-2485(5)
Publisher: Taylor and Francis Ltd
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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
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