Phys. Rev. Lett. 87, 265501 (2001) [4 pages]Dissociation of Water under PressureReceived 11 August 2001; published 5 December 2001 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. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.87.265501
DOI:
10.1103/PhysRevLett.87.265501
PACS:
61.20.Ja, 31.15.Ar, 61.25.Em, 71.15.Pd
See AlsoComment: Christoph Dellago, Phillip L. Geissler, David Chandler, Jürg Hutter, and Michele Parrinello, Comment on “Dissociation of Water under Pressure”, Phys. Rev. Lett. 89, 199601 (2002). Reply: Eric R. Schwegler, Giulia Galli, Francois Gygi, and Randolph Q. Hood, Schwegler et al. Reply:, Phys. Rev. Lett. 89, 199602 (2002). |
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.