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Edge-to-site reduction of Bethe-Peierls approximation for nearest neighbor exclusion cubic lattice particle systems and thermodynamic modeling of liquid silicates.

Vladimirov I, Jak E

Pyrometallurgy Research Centre, School of Engineering, The University of Queensland, Brisbane, QLD 4072, Australia. I.Vladimirov@minmet.uq.edu.au

We study an interacting particle system on the simple cubic lattice satisfying the nearest neighbor exclusion (NNE) which forbids any two nearest sites to be simultaneously occupied. Under the constraint, we develop an edge-to-site reduction of the Bethe-Peierls entropy approximation of the cluster variation method. The resulting NNE-corrected Bragg-Williams approximation is applied to statistical mechanical modeling of a liquid silicate formed by silica and a univalent network modifier, for which we derive the molar Gibbs energy of mixing and enthalpy of mixing and compare the predictions with available thermodynamic data.

Published 4 May 2007 in J Chem Phys, 126(16): 164502.
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