Structural and optical properties of liquid CO2 for pressures up to 1 TPa |
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Authors: | Boates B Hamel S Schwegler E Bonev S A |
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Institution: | Lawrence Livermore National Laboratory, P.O. Box 808 Livermore, California 94550, USA. |
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Abstract: | We report on the use of first-principles molecular dynamics calculations to examine properties of liquid carbon dioxide in the pressure-temperature range of 0-1 TPa and 200-100 000 K. The computed equations of state points are used to predict a series of shock Hugoniots with initial starting conditions that are relevant to existing and ongoing shock-wave experiments. A comparison with published measurements up to 70 GPa shows excellent agreement. We find that the liquid undergoes a gradual phase transition along the Hugoniot and have characterized this transition based on changes in bonding and structural properties as well as the conductivity and reflectivity of the fluid. |
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