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Chinese Journal of High Pressure Physics  > 2009  >  23(2): 130-136 .
LI Xiao-Feng, PENG Wei-Min, ZHAO Feng, ZHANG Yan-Li, JI Guang-Fu, CUI Hong-Ling. The Dynamic Behavior of CO at 5 000 K and 25 GPa[J]. Chinese Journal of High Pressure Physics, 2009, 23(2): 130-136 . doi: 10.11858/gywlxb.2009.02.009
Citation: LI Xiao-Feng, PENG Wei-Min, ZHAO Feng, ZHANG Yan-Li, JI Guang-Fu, CUI Hong-Ling. The Dynamic Behavior of CO at 5 000 K and 25 GPa[J]. Chinese Journal of High Pressure Physics, 2009, 23(2): 130-136 . doi: 10.11858/gywlxb.2009.02.009
shu

The Dynamic Behavior of CO at 5 000 K and 25 GPa

doi: 10.11858/gywlxb.2009.02.009
  • 1.

    National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900, China;

  • 2.

    College of Physics and Electronic Information, LuoYang Normal University, Luoyang 471022, China;

  • 3.

    College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;

  • 4.

    Institute of High Pressure Physics, Southwest Jiaotong University, Chengdu 610031, China

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  • Corresponding author: JI Guang-Fu
  • Received Date: 23 Apr 2008
  • Rev Recd Date: 23 Jun 2008
  • Issue Publish Date: 15 Apr 2009
    Abstract
  • The chemical reaction of CO, being one of the main explosive denotation products, was investigated at 5 000 K and 25 GPa by ab initio molecular dynamics simulations. The final products are C3O2, CO2, and C2O2. The infrared spectroscopy of the system is agreement with many theories and experiments. Radial distribution function (RDF) of the system shows the characteristics of high density fluid. Density of states (DOS) of the products was also presented. By analyzing the mechanism of products of CO under the extreme condition of 5 000 K and 25 GPa, we found that the reaction of CO is mainly due to intermolecular collisions, and transition state is not found in the system.

     

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