Ice Ih-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions
Ice Ih-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions
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DOI：
10.1021/ct300193e
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发表时间：
2012-07-01
影响因子：
5.5
通讯作者：
Brukhno, Andrey V.
中科院分区：
文献类型：
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作者：
Davidchack, Ruslan L.;Handal, Richard;Brukhno, Andrey V.
对于水的简单模型TIP4P、TIP4P-Ew和TIP5P-E，我们采用分裂方法直接计算了冰i-h-水的界面自由能，并用Ewald和计算了全静电相互作用。TIP4P-Ew和TIP5P-E的计算结果与实验值吻合较好，但比以前用间接方法得到的结果要低。我们计算了基本界面、棱柱界面和{11(2)界面的界面自由能，发现TIP5P-E模型的各向异性与TIP4P模型的不同。与考虑阻尼库仑相互作用的水模型相比，考虑完全静电相互作用的影响小于10%，表明冰-水界面自由能的大小主要取决于水分子间的短程堆积相互作用。我们还观察到不同水模型的界面自由能与熔化温度之间存在很强的线性关系。
We employ the cleaving approach to calculate directly the ice I-h-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {11 (2) over bar0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.