Room temperature compressibility and diffusivity of liquid water from first principles

The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density functionals. While both functionals predict compressibilities within ~3...

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Published in:The Journal of chemical physics 2013-11, Vol.139 (19), p.194502-194502
Main Authors: Corsetti, Fabiano, Artacho, Emilio, Soler, José M, Alexandre, S S, Fernández-Serra, M-V
Format: Article
Language:English
Subjects:
Compressibility
Computer simulation
Density
Dependence
Diffusion coefficient
First principles
Molecular dynamics
Physics
Room temperature
Self diffusion
Water
Water compressibility
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description The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density functionals. While both functionals predict compressibilities within ~30% of experiment, only one of them accurately reproduces, within the uncertainty of the simulation, the density dependence of the self-diffusion coefficient in the anomalous region. The discrepancies between the two functionals are explained in terms of the low- and high-density structures of the liquid.
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subjects Compressibility
Computer simulation
Density
Dependence
Diffusion coefficient
First principles
Molecular dynamics
Physics
Room temperature
Self diffusion
Water
Water compressibility
title Room temperature compressibility and diffusivity of liquid water from first principles
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