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Galib M, Duignan TT, Misteli Y, et al. Mass density fluctuations in quantum and classical descriptions of liquid water. J Chem Phys. 2017;146(24):244501doi: 10.1063/1.4986284.
Galib, M., Duignan, T. T., Misteli, Y., Baer, M. D., Schenter, G. K., Hutter, J., & Mundy, C. J. (2017). Mass density fluctuations in quantum and classical descriptions of liquid water. The Journal of chemical physics, 146(24), 244501. https://doi.org/10.1063/1.4986284
Galib, Mirza, et al. "Mass density fluctuations in quantum and classical descriptions of liquid water." The Journal of chemical physics vol. 146,24 (2017): 244501. doi: https://doi.org/10.1063/1.4986284
Galib M, Duignan TT, Misteli Y, Baer MD, Schenter GK, Hutter J, Mundy CJ. Mass density fluctuations in quantum and classical descriptions of liquid water. J Chem Phys. 2017 Jun 28;146(24):244501. doi: 10.1063/1.4986284. PMID: 28668048.
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J Chem Phys. 2017 Jun 28;146(24):244501. doi: 10.1063/1.4986284.

Mass density fluctuations in quantum and classical descriptions of liquid water.

The Journal of chemical physics

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

Affiliations

  1. Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.

PMID: 28668048 DOI: 10.1063/1.4986284

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 the 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.

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