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P: Plasmaphysik

P V: HV V

P V.1: Invited Talk

Thursday, March 21, 2002, 10:50–11:20, HZO 40

Ab Initio Simulations of Fluids Under Pressure — •Burkhard Militzer — Lawrence Livermore National Laboratory, University of California, Livermore, USA

Fermionic path integral Monte Carlo and density functional molecular dynamics (DFT-MD) simulations have been employed to study fluids such as hydrogen and oxygen at high pressure and temperature. For hydrogen, we focus on the regime of four to eight-fold compression and compute structural properties and the equation of state. In addition, we derive the primary [1] and secondary [2] shock Hugoniot curves and compare with recent single and double shock wave experiments.

For compressed oxygen, we focus on the understanding of the recent shock wave experiments [3], which have reported the conductivity of the liquid up to 1.8 Mbar with indications for a insulator-metal transition at 1.2 Mbar. In order to make contact with these experimental findings, we have performed a series of DFT-MD simulations, analyzed the liquid and computed electronic conductivities, which will be compared with the expriments.

[1] B. Militzer, D. M. Ceperley, Phys. Rev. Lett. 85 (2000) 1890.
[2] B. Militzer el.al. Phys. Rev. Lett. 87 (2001) 275502.
[3] M. Bastea et.al. Phys. Rev. Lett. 86 (2001) 3108.

Performed under auspices of U.S. Dept. of Energy at LLNL under contract no. W-7405-Eng-48.