A molecular dynamics study on surface properties of supercooled water

Yongjun Lü, Bingbo Wei

科研成果: 期刊稿件文章同行评审

8 引用 (Scopus)

摘要

Molecular dynamics simulations were performed to study the surface properties of water in a temperature range from 228 to 293 K by using the extended simple point charge (SPC/E) and four-site TIP4P potentials. The calculated surface tension increases with the decrease of temperature, and moreover the slopes of the surface tension-temperature curves show a weak rise below 273 K, whereas no obvious anomalies appear near 228 K, which accords with the previous experiments. Compared with the measured values, the SPC/E potential shows a good agreement, and the TIP4P potential underestimates the surface tension. The main reason for that may be the reasonable description of the surface structure of supercooled water for the SPC/E. When simulating the orientation distributions of water molecules near the surface, the SPC/E potential produces higher ordering and larger surface potentials than the TIP4P potential.

源语言英语
页(从-至)616-625
页数10
期刊Science in China, Series G: Physics, Mechanics and Astronomy
49
5
DOI
出版状态已出版 - 10月 2006

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