Solid-liquid interfacial free energy of water: A molecular dynamics simulation study

被引：22

作者：

Wang, Jun ^{[1
]}

Tang, Yuk Wai ^{[1
]}

Zeng, X. C. ^{[1
]}

机构：

[1] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2007年 / 3卷 / 04期

关键词：

D O I：

10.1021/ct600345s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The superheating-undercooling hysteresis method and molecular dynamics simulation [Luo et al. Phys. Rev. B 2003, 68, 134206] were applied to estimate solid-liquid interfacial free energy (gamma) of model water at ambient pressure. Two models of water were selected, the TIP4P-Ew and TIP5P-Ew, which are the improved TIP4P and TIP5P model (for the use with Ewald technique), respectively. The calculated gamma at 1 bar is 37 mJ/m(2) for TIP4P-Ew and 42 mJ/m(2) for TIP5P-Ew, consistent with a previous direct MD simulation (39 mJ/m(2)), as well as within the range of measured values (25-44 mJ/m(2)).

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页码：1494 / 1498

页数：5

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