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Volume 29 Issue 2
Jun 2015
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Chinese Journal of High Pressure Physics  > 2015  >  29(2): 81-94.
ZHENG Zhao-Yang, ZHAO Ji-Jun. Ab Initio Molecular Dynamics Simulation of Energetic Materials[J]. Chinese Journal of High Pressure Physics, 2015, 29(2): 81-94. doi: 10.11858/gywlxb.2015.02.001
Citation: ZHENG Zhao-Yang, ZHAO Ji-Jun. Ab Initio Molecular Dynamics Simulation of Energetic Materials[J]. Chinese Journal of High Pressure Physics, 2015, 29(2): 81-94. doi: 10.11858/gywlxb.2015.02.001
shu

Ab Initio Molecular Dynamics Simulation of Energetic Materials

doi: 10.11858/gywlxb.2015.02.001

  • Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China

  • Received Date: 11 Mar 2015
  • Rev Recd Date: 26 Mar 2015
    Abstract
  • Understanding the physical and chemical properties, detonation properties and decomposition mechanism is very important for molecular design, safety assessment and practical utilization of energetic materials.Ab initio molecular dynamics can be used to not only study the physical and chemical properties, but also understand the decomposition mechanism of energetic materials.The theoretical studies on energetic materials using ab initio molecular dynamics have been reviewed in this paper.Firstly the current progress on crystal structure and basic properties, such as thermal, mechanical and electronic properties, the effect of pressure and temperature on crystal structure of energetic materials are summarized.Then unimolecular decomposition of energetic materials are discussed, especially the products, mechanism and dynamics properties.The main initial reactions of thermal decomposition include proton transfer, C—N bond fission and N—NO2 bond cleavage.The effects of hydrostatic pressure, shock wave and other loading conditions on thermal decomposition are also discussed.In particular, shock wave loading may lead up to new reaction mechanism, for example, C—N bond fission.

     

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