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首页> 外文期刊>The Journal of Chemical Physics >Heat capacity of water: A signature of nuclear quantum effects
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Heat capacity of water: A signature of nuclear quantum effects

机译：水的热容：核量子效应的标志

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Given the primordial role that water plays in life and oureveryday lives, the development of high quality interactionpotentials for this ubiquitous material is of great interest.Such models can be obtained "on the fly," as in Carr-Parrinello simulations,' or by fitting the results of high levelab initio calculations for clusters to an analytical expression.2Another route is to use an empirical potential whose param-eters are fine tuned so as to reproduce experimentalproperties.3 Once the potential energy surface (PES) isknown computer simulations can be performed using eitherclassical or quantum statistical mechanics to describe theprobability density distribution of the molecules on this PES.Evidence that nuclear quantum effects in water are importantis steadily growing.4-8 If the PES is obtained from first prin-k ciples calculations then, since one is obtaining the true PES(although in an approximate manner), it is clear that quantumstatistical mechanics should be used to describe the motionof the nuclei. In the case of empirical potentials one can useeither classical or quantum statistical mechanics, dependingon whether the potential parameters were obtained to repro-duce experimental properties of water within classical orquantum simulations, respectively. Recently we have pro-posed two empirical potentials: the TIP4P/2005 (Ref. 9) tobe used in classical simulations and TIP4PQ/20051" to beused in path-integral (PI) simulations. Both of these modelsare rigid and nonpolarizable.
机译：鉴于水在生命和日常生活中起着至关重要的作用，因此对于这种无处不在的物质的高质量相互作用潜能的开发引起了极大的兴趣。这些模型可以“实时”获得，如在Carr-Parrinello模拟中，或通过拟合2另一条途径是使用经过微调的经验势，对其参数进行微调以重现实验性质。3一旦势能面（PES）已知，就可以进行计算机模拟用经典或量子统计力学描述分子在该PES上的概率密度分布。水中核量子效应很重要的证据正在稳步增长。4-8如果PES是从最初的原理计算中获得的，那是因为要获得真实的PES（尽管以近似的方式），显然应该使用量子统计力学来描述原子核运动在经验势的情况下，可以分别使用经典或量子统计力学，这取决于是否获得了势参数来分别再现经典或量子模拟中水的实验性质。最近，我们提出了两个经验潜力：经典模拟中使用的TIP4P / 2005（参考资料9）和路径积分（PI）模拟中使用的TIP4PQ / 20051“。这两种模型都是刚性的和不可极化的。

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