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

doi:10.1088/1674-1056/25/2/026102

Abstract 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/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).

Keywords: liquid CO₂-N₂ mixture quantum molecular dynamic (QMD) simulations DFT-D phase transition

Received: 30 May 2015
Revised: 06 September 2015
Accepted manuscript online:

PACS:	61.20.Ja	(Computer simulation of liquid structure)
	62.50.-p	(High-pressure effects in solids and liquids)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217, 11135012, and 11375262) and the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (Grant No. 11176020).

Corresponding Authors: Xin-Lu Cheng
E-mail: chengxl@scu.edu.cn

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Xiao-Xu Jiang(姜晓旭), Guan-Yu Chen(陈冠宇), Yu-Tong Li(李玉同), Xin-Lu Cheng(程新路), Cui-Ming Tang(唐翠明) Phase transition and chemical decomposition of liquid carbon dioxide and nitrogen mixture under extreme conditions 2016 Chin. Phys. B 25 026102

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

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