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重新审视类水网络形成晶格模型。

Revisiting waterlike network-forming lattice models.

机构信息

Center for Statistical Mechanics and Complexity, CNR-INFM Roma 1, Piazzale Aldo Moro 2, I-00185 Roma, Italy.

出版信息

J Chem Phys. 2009 Dec 14;131(22):224508. doi: 10.1063/1.3270000.

Abstract

We revisit different three-dimensional network-forming lattice models proposed in the literature to investigate water anomalies. We perform a semianalytical calculation based on a cluster-variation technique, showing a quite good agreement with independent Monte Carlo results. The method allows us to clarify the structure of the phase diagrams, which turn out to exhibit different kinds of orientationally ordered phases. We point out that certain "waterlike" thermodynamic anomalies, claimed by previous studies, are indeed artifacts of a homogeneity assumption made in the analytical treatment. We argue that such a difficulty is common to a whole class of lattice models for water and suggest a possible way to overcome the problem in terms of "equivalent" models defined on random lattices.

摘要

我们重新研究了文献中提出的不同的三维网络形成晶格模型,以研究水的异常现象。我们基于团簇变分技术进行了半解析计算,结果与独立的蒙特卡罗结果非常吻合。该方法使我们能够澄清相图的结构,结果表明相图表现出不同种类的各向有序相。我们指出,以前的研究声称的某些“类水”热力学异常确实是分析处理中均匀性假设的人为产物。我们认为,这种困难在一类用于水的晶格模型中是普遍存在的,并提出了一种在随机晶格上定义“等效”模型的可能方法来克服这个问题。

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