水的三维“奔驰”模型
Three-dimensional "Mercedes-Benz" model for water
摘要：
在本文中，我们介绍了一个三维版本的梅赛德斯-奔驰模型来描述水分子。在该模型中，范德华相互作用和氢键分别通过Lennard-Jones势和高斯取向依赖项明确给出。在低温下，该模型冻结形成冰-I，它再现了水的实验径向分布函数的主峰。除了这些结构特性外，该模型还捕捉到了水的化学异常：异常密度分布、负热膨胀率、大热容和等温压缩率最小值。
英文摘要：
In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this model van der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian orientation-dependent terms, respectively. At low temperature the model freezes forming Ice-I and it reproduces the main peaks of the experimental radial distribution function of water. In addition to these structural properties, the model also captures the thermodynamical anomalies of water: the anomalous density profile, the negative thermal expansivity, the large heat capacity and the minimum in the isothermal compressibility.
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