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Title: On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

Abstract

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, whichmore » demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.« less

Authors:
ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ; ; ; ; ORCiD logo;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Argonne National Laboratory - Argonne Leadership Computing Facility; National Science Foundation (NSF)
OSTI Identifier:
1392953
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English

Citation Formats

Reddy, Sandeep K., Straight, Shelby C., Bajaj, Pushp, Huy Pham, C., Riera, Marc, Moberg, Daniel R., Morales, Miguel A., Knight, Chris, Götz, Andreas W., and Paesani, Francesco. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice. United States: N. p., 2016. Web. doi:10.1063/1.4967719.
Reddy, Sandeep K., Straight, Shelby C., Bajaj, Pushp, Huy Pham, C., Riera, Marc, Moberg, Daniel R., Morales, Miguel A., Knight, Chris, Götz, Andreas W., & Paesani, Francesco. On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice. United States. doi:10.1063/1.4967719.
Reddy, Sandeep K., Straight, Shelby C., Bajaj, Pushp, Huy Pham, C., Riera, Marc, Moberg, Daniel R., Morales, Miguel A., Knight, Chris, Götz, Andreas W., and Paesani, Francesco. Mon . "On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice". United States. doi:10.1063/1.4967719.
@article{osti_1392953,
title = {On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice},
author = {Reddy, Sandeep K. and Straight, Shelby C. and Bajaj, Pushp and Huy Pham, C. and Riera, Marc and Moberg, Daniel R. and Morales, Miguel A. and Knight, Chris and Götz, Andreas W. and Paesani, Francesco},
abstractNote = {The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.},
doi = {10.1063/1.4967719},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 19,
volume = 145,
place = {United States},
year = {2016},
month = {11}
}