Molecular dynamics studies of the liquid-vapor interface of water
Molecular dynamics studies of the liquid-vapor interface of water
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DOI：
10.1063/1.459891
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发表时间：
1991-02
影响因子：
4.4
通讯作者：
R. M. Townsend;S. Rice
中科院分区：
文献类型：
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作者：
R. M. Townsend;S. Rice
我们报告的水的液-气界面的分子动力学模拟的结果。研究了两种不同的水-水相互作用。液体和蒸汽之间的界面过渡区的密度分布是单调的，10%-90%的宽度为3.45 A，与X射线反射率测量确定的值，即3.30 A非常一致。界面中的水分子倾向于以HOH平分线位于表面平面内，并且一个OH键指向表面之外。当密度在过渡区福尔斯下降时，本体液体的四面体结构破裂，并且有二聚化的趋势。界面区的扩散常数比体区的扩散常数大58%。
We report the results of molecular dynamics simulations of the liquid–vapor interface of water. Two different water–water interactions were studied. The density profile of the interfacial transition region between liquid and vapor is monotone with a 10%–90% width of 3.45 A, in good agreement with the value determined from x‐ray reflectance measurements, namely 3.30 A. The water molecules in the interface tend to lie with the HOH bisector in the plane of the surface and one OH bond pointing out of the surface. As the density falls in the transition region the tetrahedral structure of the bulk liquid breaks up and there is a tendency towards dimerization. The diffusion constant in the interfacial region is 58% larger than that in the bulk region.