Skip to main content
eScholarship
Open Access Publications from the University of California

Mass density fluctuations in quantum and classical descriptions of liquid water

  • Author(s): Galib, M
  • Duignan, TT
  • Misteli, Y
  • Baer, MD
  • Schenter, GK
  • Hutter, J
  • Mundy, CJ
  • et al.

Published Web Location

http://doi.org/10.1063/1.4986284
No data is associated with this publication.
Abstract

© 2017 Author(s). 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.

Item not freely available? Link broken?
Report a problem accessing this item