Journal of Chemical Physics

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

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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 H2 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. © 2009 American Institute of Physics.