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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. 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];  [1];  [1];  [1];  [1];  [1]
  1. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1390421
Report Number(s):
PNNL-SA-124698
Journal ID: ISSN 0021-9606; JCPSA6; KC0301050
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 146; Journal Issue: 24
Country of Publication:
United States
Language:
English

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.
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. doi:10.1063/1.4986284.
Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg, and Mundy, Christopher J. 2017. "Mass density fluctuations in quantum and classical descriptions of liquid water". United States. doi:10.1063/1.4986284.
@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. 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 = 2017,
month = 6
}