Pretti M, Buzano C
Istituto Nazionale per la Fisica della Materia (INFM) and Dipartimento di Fisica, Politecnico di Torino, Corso Duca degli Abruzzi 24, I-10129 Torino, Italy.
J Chem Phys. 2005 Jul 8;123(2):24506. doi: 10.1063/1.1950628.
We investigate a lattice-fluid model of water, defined on a three-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 the 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.
我们研究了一种水的晶格流体模型，该模型定义在三维体心立方晶格上。模型分子具有四面体对称性，带有四个等效的键合臂。该模型类似于罗伯茨和德贝内代蒂提出的模型[《化学物理杂志》105, 658 (1996)]，通过消除“供体”和“受体”之间的区别进行了简化。我们关注溶剂化性质，主要是就理想惰性（疏水）溶质而言。如同我们之前对纯水的分析[《化学物理杂志》121, 11856 (2004)]，我们在四面体簇上采用广义一阶近似。我们表明该模型展现出相当连贯的水热力学图景，定性地再现了在纯水和疏水溶质溶液中观察到的几种异常性质。就过冷液态水而言，该模型与第二个临界点情形相符。
