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Title: Mass density fluctuations in quantum and classical descriptions of liquid water

Abstract

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. Finally, we directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.

Authors:
 [1]; ORCiD logo [1];  [2];  [1];  [1];  [1];  [1]
+ Show Author Affiliations
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Univ. of Zurich (Switzerland)
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1390421
Alternate Identifier(s):
OSTI ID: 1366324
Report Number(s):
PNNL-SA-124698
Journal ID: ISSN 0021-9606; KC0301050
Grant/Contract Number:  
AC05-76RL01830; FG02-09ER46650; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg, and Mundy, Christopher J. Mass density fluctuations in quantum and classical descriptions of liquid water. United States: N. p., 2017. Web. doi:10.1063/1.4986284.
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Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg, & Mundy, Christopher J. Mass density fluctuations in quantum and classical descriptions of liquid water. United States. https://doi.org/10.1063/1.4986284
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Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg, and Mundy, Christopher J. Mon . "Mass density fluctuations in quantum and classical descriptions of liquid water". United States. https://doi.org/10.1063/1.4986284. https://www.osti.gov/servlets/purl/1390421.
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@article{osti_1390421,
title = {Mass density fluctuations in quantum and classical descriptions of liquid water},
author = {Galib, Mirza and Duignan, Timothy T. and Misteli, Yannick and Baer, Marcel D. and Schenter, Gregory K. and Hutter, Jürg and Mundy, Christopher J.},
abstractNote = {First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water at ambient conditions. This study also demonstrates the consistency of the structure of water across both isobaric (NpT) and isothermal (NVT) ensembles. Going beyond the standard structural benchmarks for liquid water, we compute properties that are connected to both local structure and mass density fluctuations that are related to concepts of solvation and hydrophobicity. Finally, we directly compare our revPBE results to the Becke-Lee-Yang-Parr (BLYP) plus Grimme dispersion corrections (D2) and both the empirical fixed charged model (SPC/E) and many body interaction potential model (MB-pol) to further our understanding of how the computed properties herein depend on the form of the interaction potential.},
doi = {10.1063/1.4986284},
journal = {Journal of Chemical Physics},
number = 24,
volume = 146,
place = {United States},
year = {Mon Jun 26 00:00:00 EDT 2017},
month = {Mon Jun 26 00:00:00 EDT 2017}
}
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The vibrational proton potential in bulk liquid water and ice
journal, April 2008

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  • The Journal of Chemical Physics, Vol. 128, Issue 15
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Van der Waals effects in ab initio water at ambient and supercritical conditions
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  • Jonchiere, Romain; Seitsonen, Ari P.; Ferlat, Guillaume
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Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation
journal, March 2016

  • Vaikuntanathan, Suriyanarayanan; Rotskoff, Grant; Hudson, Alexander
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How van der Waals interactions determine the unique properties of water
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  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 30
  • DOI: 10.1073/pnas.1602375113
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