Ethane-xenon mixtures under shock conditions

Article

关键词: INITIO MOLECULAR-DYNAMICS;    AUGMENTED-WAVE METHOD;    LIQUID;    PROPANE;    DENSITY;    SURFACE;    CARBON;    GASES;   

DOI  :  10.1103/PhysRevB.91.134109

来源: SCIE

【 摘 要 】

Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. To validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. The DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.

【 授权许可】

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