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J Chem Phys. 2009 Mar 28;130(12):124517. doi: 10.1063/1.3089426.

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

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1
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.goldman14@llnl.gov

Abstract

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.

PMID:
19334861
DOI:
10.1063/1.3089426

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