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Mass density fluctuations in quantum and classical descriptions of liquid water

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4986284· OSTI ID:1390421
 [1];  [1];  [2];  [1];  [1];  [1];  [1]
  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)
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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.
Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231; AC05-76RL01830
OSTI ID:
1390421
Alternate ID(s):
OSTI ID: 1366324
Report Number(s):
PNNL-SA--124698; KC0301050
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 146; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (11)

Water under Supercritical Conditions: Hydrogen Bonds, Polarity, and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional journal March 2018
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder text January 2020
Real single ion solvation free energies with quantum mechanical simulation journal January 2017
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder journal January 2020
Effects of dispersion interactions on the structure, polarity, and dynamics of liquid-vapor interface of an aqueous NaCl solution: Results of first principles simulations at room temperature journal January 2018
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering journal June 2018
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies journal August 2018
Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water journal September 2018
Real single ion solvation free energies with quantum mechanical simulation text January 2017
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water text January 2018
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies text January 2018

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