Mass density fluctuations in quantum and classical descriptions of liquid water

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

doi:10.1063/1.4986284

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.

Authors

Mirza Galib¹, Timothy T Duignan¹, Yannick Misteli¹, Marcel D Baer¹, Gregory K Schenter¹, Jürg Hutter¹, Christopher J Mundy¹

Affiliation

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.