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单原子水模型的共存曲线和表面张力。

The coexistence curve and surface tension of a monatomic water model.

作者信息

Coe Mary K, Evans Robert, Wilding Nigel B

机构信息

H.H. Wills Physics Laboratory, University of Bristol, Bristol BS8 1TL, United Kingdom.

出版信息

J Chem Phys. 2022 Apr 21;156(15):154505. doi: 10.1063/5.0085252.

Abstract

We study the monatomic water model of Molinero and Moore the grand canonical ensemble Monte Carlo simulation. Measurements of the probability distribution of the number density obtained via multicanonical sampling and histogram reweighting provide accurate estimates of the temperature dependence of both the liquid-vapor coexistence densities and the surface tension. Using finite-size scaling methods, we locate the liquid-vapor critical point at T = 917.6 K, ρ = 0.311 g cm. When plotted in scaled variables, in order to test the law of corresponding states, the coexistence curve of monatomic water is close to that of real water. In this respect, it performs better than extended simple point charge (SPC/E), TIP4P, and TIP4P/2005 water.

摘要

我们研究了莫利内罗和摩尔的单原子水模型的巨正则系综蒙特卡罗模拟。通过多正则采样和直方图重加权获得的数密度概率分布测量结果,提供了对液-气共存密度和表面张力温度依赖性的准确估计。使用有限尺寸标度方法,我们确定液-气临界点位于T = 917.6 K,ρ = 0.311 g/cm。当在标度变量中绘制时,为了检验对应态定律,单原子水的共存曲线与真实水的共存曲线接近。在这方面,它比扩展简单点电荷(SPC/E)、TIP4P和TIP4P/2005水表现更好。

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