Dissociation of water under pressure.
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.
Schwegler
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Lawrence Livermore National Laboratory, P.O. Box 808 Livermore, California 94550, USA.
Galli
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Gygi
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Hood
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