Development of a "First-Principles" Water Potential with Flexible Monomers. III. Liquid Phase Properties

作者：Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco^*

来源：Journal of Chemical Theory and Computation, 2014, 10(8): 2906-2910.

DOI：10.1021/ct5004115

• QUANTUM-STATISTICAL MECHANICS
• PATH CENTROID DENSITY
• AB-INITIO CALCULATIONS
• MOLECULAR-DYNAMICS
• ENERGY SURFACE
• FORMULATION
• CLUSTERS
• PREDICTIONS
• ALGORITHMS
• SIMULATION

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 Compd. 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 rotation 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 "universal model" capable of describing the properties of water from the gas to the condensed phases.

• 出版日期2014-8