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 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.
Goldman
Nir
N
Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.goldman14@llnl.gov
Reed
Evan J
EJ
Kuo
I-F William
IF
Fried
Laurence E
LE
Mundy
Christopher J
CJ
Curioni
Alessandro
A