Development of a 鈥淔irst-Principles鈥?Water Potential with Flexible Monomers. III. Liquid Phase Properties

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• 作者：Gregory R. Medders ; Volodymyr Babin ; Francesco Paesani
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2014
• 出版时间：August 12, 2014
• 年：2014
• 卷：10
• 期：8
• 页码：2906-2910
• 全文大小：293K
• ISSN：1549-9626

文摘

The MB-pol full-dimensional water potential introduced in the first two papers of this series [J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is employed here in classical and quantum simulations of liquid water under ambient conditions. Comparisons with the available experimental data for several structural, thermodynamic, and dynamical properties indicate that MB-pol provides a highly accurate description of the liquid phase. Combined with previous analyses of the dimer vibration鈥搑otation tunneling spectrum, second and third virial coefficients, and cluster structures and energies, the present results demonstrate that MB-pol represents a major step toward the long-sought 鈥渦niversal model鈥?capable of describing the properties of water from the gas to the condensed phases.