Phase transition and chemical decomposition of liquid carbon dioxide and nitrogen mixture under extreme conditions

Thermodynamic and chemical properties of liquid carbon dioxide and nitrogen (CO2–N2) mixture under the conditions of extremely high densities and temperatures are studied by using quantum molecular dynamic (QMD) simulations based on density functional theory including dispersion corrections (DFT-D). We present equilibrium properties of liquid mixture for 112 separate density and temperature points, by selecting densities ranging from ρ = 1.80 g/cm3 to 3.40 g/cm3 and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO2–N2 mixture undergoes a continuous transition from molecular to atomic fluid state and liquid polymerization inferred from pair correlation functions (PCFs) and the distribution of various molecular components. The insulator–metal transition is demonstrated by means of the electronic density of states (DOS).