Ab initio simulations of liquid carbon monoxide at high pressure

作者：Leonhardi Tanis C^*; Militzer Burkhard

来源：High Energy Density Physics, 2017, 22: 41-45.

DOI：10.1016/j.hedp.2017.02.005

• Carbon monoxide
• Density functional theory
• First principles molecular dynamics
• Equation of state
• Planetary interiors

Carbon monoxide occurs as a volatile species in the interiors of terrestrial planets, and as a disequilibrium atmospheric constituent in the giant planets. It plays an important role during the accretionary stages of planet formation reacting with gases to form compounds such as CH4 and H2O. The structure of carbon monoxide is unknown over the majority of the temperature and pressure regime in giant planet interiors. Here we perform ab initio molecular dynamics simulations to characterize CO to 140 GPa and 5,000 K. We find that CO is stable as a molecular liquid at lower P-T conditions, as a polymeric liquid at higher P-T conditions found in ice giant interiors, and as a plasma at high-T.

• 出版日期2017-3