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J Chem Theory Comput. 2014 Aug 12;10(8):2906-10. doi: 10.1021/ct5004115. Epub 2014 Jul 8.

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

Author information

1
Department of Chemistry and Biochemistry, University of California, San Diego , La Jolla, California 92093, United States.

Abstract

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-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.

PMID:
26588266
DOI:
10.1021/ct5004115

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