Cookies on this website
We use cookies to ensure that we give you the best experience on our website. If you click 'Continue' we'll assume that you are happy to receive all cookies and you won't see this message again. Click 'Find out more' for information on how to change your cookie settings.

© 2016 Chinese Physical Society and IOP Publishing Ltd. 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/cm3to 3.40 g/cm3and temperatures from T = 500 K to 8000 K. In the range of our study, the liquid CO2-N2mixture 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).

Original publication

DOI

10.1088/1674-1056/25/2/026102

Type

Journal article

Journal

Chinese Physics B

Publication Date

20/12/2015

Volume

25