Calculation of the surface tension of water: 40 years of molecular simulations
Calculation of the surface tension of water: 40 years of molecular simulations
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DOI：
10.1080/08927022.2018.1513648
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发表时间：
2019-03-24
影响因子：
2.1
通讯作者：
Malfreyt, Patrice
中科院分区：
文献类型：
--
作者：
Ghoufi, Aziz;Malfreyt, Patrice
在这里，我们专注于计算水的表面张力的分子模拟的平面界面。我们提供了一个按时间顺序排列的表中的关键日期的计算水的表面张力，通过使用原子的经验模型，极化，多体和粗粒（CG）模型。我们研究了SPC/E，TIP 4P和TIP 4P/2005原子力场在再现表面张力沿着共存曲线中的作用。我们还研究了CG模型中水的表面张力的温度依赖性。我们还讨论了从头算分子动力学模拟在室温下再现水的表面张力的能力。
We focus here on the calculation of the surface tension of water by molecular simulations of planar interfaces. We provide a chronological list of the key dates in the calculation of the surface tension of water by using atomistic empirical models, polarisable, many-body and coarse-grained (CG) models. We investigate how the SPC/E, TIP4P and TIP4P/2005 atomistic force fields perform in the reproduction of the surface tension along the coexistence curve. We also study the temperature dependence of the surface tension of water for CG models. We also discuss the ability of ab initio molecular dynamics simulations to reproduce the surface tension of water at room temperature.