Room temperature compressibility and diffusivity of liquid water from first principles.
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Corsetti, Fabiano
Artacho, Emilio https://orcid.org/0000-0001-9357-1547
Soler, José M
Alexandre, SS
Fernández-Serra, M-V
Abstract
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.
Description
Keywords
physics.chem-ph, physics.chem-ph, cond-mat.mtrl-sci
Journal Title
J Chem Phys
Conference Name
Journal ISSN
0021-9606
1089-7690
1089-7690
Volume Title
139
Publisher
AIP Publishing