Comparison of the Melting Temperatures of Classical and Quantum Water Potential Models

Frontiers in Physics

关键词: water melting temperature;    classical water model;    quantum water model;    DFT;    MP2;   

DOI  :  10.3389/fphy.2017.00034

来源: DOAJ

【 摘 要 】

As theoretical approaches and technical methods improve over time, the field of computer simulations for water has greatly progressed. Water potential models become much more complex when additional interactions and advanced theories are considered. Macroscopic properties of water predicted by computer simulations using water potential models are expected to be consistent with experimental outcomes. As such, discrepancies between computer simulations and experiments could be a criterion to comment on the performances of various water potential models. Notably, water can occur not only as liquid phases but also as solid and vapor phases. Therefore, the melting temperature related to the solid and liquid phase equilibrium is an effective parameter to judge the performances of different water potential models. As a mini review, our purpose is to introduce some water models developed in recent years and the melting temperatures obtained through simulations with such models. Moreover, some explanations referred to in the literature are described for the additional evaluation of the water potential models.

【 授权许可】

Unknown