Ab initio simulation of the equation of state and kinetics of shocked water

We report herein first principles simulations of water under shock loading and the chemical reactivity under these hot, compressed conditions. Using a recently developed simulation technique for shock compression, we observe that water achieves chemical equilibrium in less than 2 ps for all shock co...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-03, Vol.130 (12), p.124517-124517-6
Main Authors: Goldman, Nir, Reed, Evan J., Kuo, I.-F. William, Fried, Laurence E., Mundy, Christopher J., Curioni, Alessandro
Format: Article
Language:English
Subjects:
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
COMPRESSION
ELECTRIC CONDUCTIVITY
EQUATIONS OF STATE
Hugoniot pressure
IONIC CONDUCTIVITY
KINETICS
NEPTUNE PLANET
shock compression
SIMULATION
URANUS PLANET
WATER
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Summary:We report herein first principles simulations of water under shock loading and the chemical reactivity under these hot, compressed conditions. Using a recently developed simulation technique for shock compression, we observe that water achieves chemical equilibrium in less than 2 ps for all shock conditions studied. We make comparison to the experimental results for the Hugoniot pressure and density final states. Our simulations show that decomposition occurs through the reversible reaction H 2 O ↔ H + + OH − , in agreement with experiment. Near the approximate intersection of the Hugoniot and the Neptune isentrope, we observe high concentrations of charged species that contribute electronic states near the band gap.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3089426