Mass density fluctuations in quantum and classical descriptions of liquid water

Galib, Mirza; Duignan, Timothy T.; Misteli, Yannick; Baer, Marcel D.; Schenter, Gregory K.; Hutter, Jürg; Mundy, Christopher J.

doi:10.1063/1.4986284

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

Journal Article · Mon Jun 26 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4986284· OSTI ID:1390421

Galib, Mirza ^[1];

^[1]; Misteli, Yannick ^[2]; Baer, Marcel D. ^[1]; Schenter, Gregory K. ^[1]; Hutter, Jürg ^[1]; Mundy, Christopher J. ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Univ. of Zurich (Switzerland)

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-76RL01830; FG02-09ER46650; AC02-05CH11231

OSTI ID:: 1390421

Alternate ID(s):: OSTI ID: 1366324

Report Number(s):: PNNL-SA-124698; KC0301050

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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