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Published on: June 12, 2019
Thermophysical properties of liquid carbon dioxide under shock compressions: quantum molecular dynamic simulations
1LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, 100088 Beijing, People's Republic of China.
Abstract:
Quantum molecular dynamics were used to calculate the equation of state, electrical, and optical properties of liquid carbon dioxide along the Hugoniot at shock pressures up to 74 GPa. The principal Hugoniot derived from the calculated equation of state is in good agreement with experimental results. Molecular dissociation and recombination are investigated through pair correlation functions and decomposition of carbon dioxide is found to be between 40 and 50 GPa along the Hugoniot, where nonmetal-metal transition is observed. In addition, the optical properties of shock compressed carbon dioxide are also theoretically predicted along the Hugoniot.
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