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可极化水模型的最大密度线温度

Temperature of maximum density line of a polarizable water model.

作者信息

Jedlovszky Pál, Vallauri Renzo

机构信息

Department of Colloid Chemistry, Eötvös Loránd University, Pázmány Péter sétány. 1/a, H-1117 Budapest, Hungary.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Jan;67(1 Pt 1):011201. doi: 10.1103/PhysRevE.67.011201. Epub 2003 Jan 28.

Abstract

Monte Carlo simulations of liquid water were performed with a polarizable model in a narrow range of temperatures around the temperature of maximum density (TMD) and a broad pressure range, extended also to negative pressures. In order to infer features of the phase diagram relevant for the explanation of the anomalous behavior of water the pressure dependence of the TMD line was analyzed. The TMD is found to increase with decreasing pressure up to 274.8 K at -32 bar, and decrease upon further stretching. This behavior excludes the possibility of a reentrant liquid-gas spinodal line.

摘要

使用可极化模型在接近最大密度温度(TMD)的狭窄温度范围以及宽广的压力范围(包括负压)内对液态水进行了蒙特卡洛模拟。为了推断与解释水的异常行为相关的相图特征,分析了TMD线的压力依赖性。发现TMD在-32巴时随着压力降低一直增加到274.8K,进一步拉伸时则降低。这种行为排除了出现再入式液-气旋节线的可能性。

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