A molecular-based approach to the thermodynamics of aqueous solutions: binary mixture of water and carbon dioxide.
A simple model and theory of molecular fluids is applied to a binary mixture of water and carbon dioxide. An approach based on the perturbation theory is followed using a reference system of so-called pseudo-hard bodies for water and hard triatomics for carbon dioxide. Pseudo-hard bodies bear the traits of the non-additive nature of association supplementing the common excluded volume effect. The reference term is parametrized using Monte Carlo simulation data on the compressibility factor. After adding a simple mean-field term to the reference equation, fluid phase equilibria are qualitatively reproduced.
Faculty of Science, J E Purkinje University, České mládeže 8, 400 96 Ústí nad Labem, Czech Republic.
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Škvor