Thermodynamic anomalies in a lattice model of water: Solvation properties

Details Thermodynamic anomalies in a lattice model of water: Solvation properties Thermodynamic anomalies in a lattice model of water: Solvation properties

2005-04-08

arxiv.org/abs/cond-mat/0504194v1

Physics

Condensed Matter

Soft Condensed Matter

12 pages, 9 figures, 1 table

Scientific paper

10.1063/1.1950628

We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts and Debenedetti [J. Chem. Phys. 105, 658 (1996)], simplified by removing distinction between "donors" and "acceptors". We focus on solvation properties, mainly as far as an ideally inert (hydrophobic) solute is concerned. As in our previous analysis, devoted to neat water [J. Chem. Phys. 121, 11856 (2004)], we make use of a generalized first order approximation on a tetrahedral cluster. We show that the model exhibits quite a coherent picture of water thermodynamics, reproducing qualitatively several anomalous properties observed both in pure water and in solutions of hydrophobic solutes. As far as supercooled liquid water is concerned, the model is consistent with the second critical point scenario.

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