Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 8, Pages 2906-2910Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct5004115
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Funding
- National Science Foundation Center for Chemical Innovation Center for Aerosol Impacts on Climate and the Environment [CHE-1305427]
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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.
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