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最近邻排斥立方晶格粒子系统的贝塞-派尔斯近似的边到位点约简及液态硅酸盐的热力学建模

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

作者信息

Vladimirov Igor, Jak Eugene

机构信息

Pyrometallurgy Research Centre, School of Engineering, The University of Queensland, Brisbane, QLD 4072, Australia.

出版信息

J Chem Phys. 2007 Apr 28;126(16):164502. doi: 10.1063/1.2720837.

Abstract

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.

摘要

我们研究了在简单立方晶格上满足最近邻排斥(NNE)的相互作用粒子系统,该排斥禁止任意两个最近邻位点同时被占据。在该约束条件下,我们对簇变分法的贝特 - 皮尔斯熵近似进行了边到位点的约简。所得的经NNE修正的布拉格 - 威廉姆斯近似被应用于由二氧化硅和单价网络改性剂形成的液态硅酸盐的统计力学建模,为此我们推导了混合摩尔吉布斯自由能和混合焓,并将预测结果与现有的热力学数据进行比较。

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