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从不同原子间势的数值模拟数据中确认临界点-芝诺线相似集。

The confirmation of the critical point-Zeno-line similarity set from the numerical modeling data for different interatomic potentials.

作者信息

Apfelbaum E M, Vorob'ev V S

机构信息

Joint Institute for High Temperatures of Russian Academy of Science, Izhorskaya 13 stroenie 2, 125412 Moscow, Russia.

出版信息

J Chem Phys. 2009 Jun 7;130(21):214111. doi: 10.1063/1.3151982.

Abstract

We use numerical simulation data for several model interatomic potentials to confirm the critical point-Zeno-line relations of similarity (CZS) for the liquid branch of the coexistence curve suggested earlier [E. M. Apfelbaum and V. S. Vorob'ev, J. Phys. Chem. B 112, 13064 (2008)]. These relations have been based on the analysis of experimental values for the critical point parameters and liquid-gas coexistence curves for a large number of real substances and two model systems. We show that the numerical modeling data as a whole confirm the CZS in the domain of the existence of liquid state. The deviations from CZS relations take place for two cases: (a) the numerically calculated coexistence curve gets into domain corresponding to solidification; (b) the liquid-vapor transition becomes metastable with respect to freezing.

摘要

我们使用几个模型原子间势的数值模拟数据,来确认先前提出的共存曲线液相分支的临界点 - 芝诺线相似关系(CZS)[E. M. 阿普费尔鲍姆和V. S. 沃罗比约夫,《物理化学杂志B》112, 13064 (2008)]。这些关系基于对大量真实物质以及两个模型系统的临界点参数和液 - 气共存曲线实验值的分析。我们表明,数值模拟数据总体上证实了液态存在域内的CZS。在两种情况下会出现与CZS关系的偏差:(a) 数值计算得到的共存曲线进入对应凝固的区域;(b) 相对于凝固,液 - 气转变变得亚稳。

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