水模型的熔点:现状。

S. Blázquez, C. Vega
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引用次数: 11

摘要

利用直接共存法,我们计算了最近提出的三种水模型(TIP3P-FB、TIP4P-FB和TIP4P-D)的常压冰h熔点。我们得到TIP3P-FB的Tm = 216 K, TIP4P-FB的Tm = 242 K, TIP4P-D的Tm = 247 K。我们重新考察了TIP4P/2005和TIP5P的熔点,分别得到Tm = 250和274k。我们总结了许多水模型中冰Ih熔点的现状,并得出结论,目前还没有一个模型能够同时再现冰Ih的熔化温度和室温下的最大密度温度。这可能表明,我们对水表面势能的认识仍然不完全,而且必须结合核量子效应来同时描述这两种性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Melting points of water models: Current situation.
By using the direct coexistence method, we have calculated the melting points of ice Ih at normal pressure for three recently proposed water models, namely, TIP3P-FB, TIP4P-FB, and TIP4P-D. We obtained Tm = 216 K for TIP3P-FB, Tm = 242 K for TIP4P-FB, and Tm = 247 K for TIP4P-D. We revisited the melting point of TIP4P/2005 and TIP5P obtaining Tm = 250 and 274 K, respectively. We summarize the current situation of the melting point of ice Ih for a number of water models and conclude that no model is yet able to simultaneously reproduce the melting temperature of ice Ih and the temperature of the maximum in density at room pressure. This probably points toward our both still incomplete knowledge of the potential energy surface of water and the necessity of incorporating nuclear quantum effects to describe both properties simultaneously.
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