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Chinese Journal of High Pressure Physics  > 2010  >  24(5): 326-332 .
SHI Yi-Ding, HUANG Feng-Lei. Molecular Dynamics Simulation of Uniaxial and Adiabatic Compression of -HMX Crystal[J]. Chinese Journal of High Pressure Physics, 2010, 24(5): 326-332 . doi: 10.11858/gywlxb.2010.05.002
Citation: SHI Yi-Ding, HUANG Feng-Lei. Molecular Dynamics Simulation of Uniaxial and Adiabatic Compression of -HMX Crystal[J]. Chinese Journal of High Pressure Physics, 2010, 24(5): 326-332 . doi: 10.11858/gywlxb.2010.05.002
shu

Molecular Dynamics Simulation of Uniaxial and Adiabatic Compression of -HMX Crystal

doi: 10.11858/gywlxb.2010.05.002

  • State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

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  • Corresponding author: HUANG Feng-Lei
  • Received Date: 01 Jun 2009
  • Rev Recd Date: 02 Sep 2009
  • Publish Date: 15 Oct 2010
    Abstract
  • The uniaxial compression of -HMX crystals in three orientations of (100), (010) and (001) were calculated through molecular simulations using COMPASS (Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies) force field. The isotherms of the three orientations are different, which indicates that the -HMX has anisotropic compression property. The adiabatic hydrostatic compressions of -HMX were also simulated in NpH ensemble. The adiabat is above the isotherms and in better agreement with the shock experiments. The temperatures of -HMX were simulated by molecular dynamics and compared with the shock temperatures of -HMX calculated with approximation theoretical method. Although there were some small deviations between the simulated and the calculated shock temperatures, the simulation of compression of -HMX crystals in NpH ensemble is suitable for predicting the shock temperature of -HMX explosive. COMPASS force field is applicable to describe the adiabatic compression of -HMX. The simulation of adiabatic compression of explosive using molecular dynamics can predict the shock temperature of explosive.

     

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