title: Structural and optical properties of liquid CO2 for pressures up to 1 TPa.
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.
authors.affiliation: Lawrence Livermore National Laboratory, P.O. Box 808 Livermore, California 94550, USA.
authors.forename: B
authors.initials: B
authors.lastname: Boates
authors.forename: S
authors.initials: S
authors.lastname: Hamel
authors.forename: E
authors.initials: E
authors.lastname: Schwegler
authors.forename: S A
authors.initials: SA
authors.lastname: Bonev
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D055620:Optical Phenomena; D011312:Pressure
chemical_list: D002245:Carbon Dioxide