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

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

中国物理B ›› 2016, Vol. 25 ›› Issue (2): 26102-026102.doi: 10.1088/1674-1056/25/2/026102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

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)

1. Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3. Technology Development Center, Central Semiconductor Manufacturing Corporation, Wuxi 214000, China;
4. Department of Physics and Mathematics, Sichuan University of Science and Engineering, Zigong 643000, China

收稿日期:2015-05-30 修回日期:2015-09-06 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: Xin-Lu Cheng E-mail:chengxl@scu.edu.cn
基金资助:
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).

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

Xiao-Xu Jiang(姜晓旭)^1,2, Guan-Yu Chen(陈冠宇)^1,3, Yu-Tong Li(李玉同)², Xin-Lu Cheng(程新路)¹, Cui-Ming Tang(唐翠明)⁴

1. Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3. Technology Development Center, Central Semiconductor Manufacturing Corporation, Wuxi 214000, China;
4. Department of Physics and Mathematics, Sichuan University of Science and Engineering, Zigong 643000, China

Received:2015-05-30 Revised:2015-09-06 Online:2016-02-05 Published:2016-02-05
Contact: Xin-Lu Cheng E-mail:chengxl@scu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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).

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

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).

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

中图分类号: (Computer simulation of liquid structure)

61.20.Ja

62.50.-p (High-pressure effects in solids and liquids) 71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

姜晓旭, 陈冠宇, 李玉同, 程新路, 唐翠明. Phase transition and chemical decomposition of liquid carbon dioxide and nitrogen mixture under extreme conditions[J]. 中国物理B, 2016, 25(2): 26102-026102.

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[J]. Chin. Phys. B, 2016, 25(2): 26102-026102.

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

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

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