title: Dissociation of water under pressure.
abstract: The dissociation of water under pressure is investigated with a series of ab initio molecular dynamics simulations at thermodynamic conditions close to those obtained in shock wave experiments. We find that molecular dissociation occurs via a bimolecular process similar to ambient conditions, leading to the formation of short-lived hydronium ions. Up to twofold compression and 2000 K, the oxygen diffusion coefficient is characteristic of a fluid. Our findings do not support models used to estimate the liquid electrical conductivity and interpret Raman spectra that assume the presence of free protons.
authors.affiliation: Lawrence Livermore National Laboratory, P.O. Box 808 Livermore, California 94550, USA.
authors.forename: E
authors.initials: E
authors.lastname: Schwegler
authors.forename: G
authors.initials: G
authors.lastname: Galli
authors.forename: F
authors.initials: F
authors.lastname: Gygi
authors.forename: R Q
authors.initials: RQ
authors.lastname: Hood