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Molecular Dynamics Study on Effects of RDX Dopants on Properties of HMX
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1.School of Nuclear Engineering, Rocket Force University of Engineering, Xi′an 710025, China;2.Military Representative Office in China Institute of Engineering Physics of Air Force, Mianyang 621999, China

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    Abstract:

    To investigate the effect of hexogen(RDX)dopants produced during the preparation of octogen(HMX)on properties of HMX, four kinds of HMX models of doping rate as 4.17%, 8.33%, 12.50% and 16.67% were established. Molecular dynamic method was used to calculate the interaction energy of trigger bond, cohesive energy density, solubility parameter, detonation parameters and mechanical parameters of different models, and the results were compared with the related properties of pure HMX. Results show that RDX doping defect leads to the decrease of interaction energy of trigger bond and cohesive energy density, and the reduction amplitude is 9.53-36.36 kJ·mol-1, 0.028-0.135 kJ·cm-3, respectively. The difference between the solubility parameters of HMX explosives and F2311 decreases with the influence of RDX doping defect, and the reduction amplitude is 0.51-2.32. The decrease amplitude of density, detonation velocity, and detonation pressure are 1.12% -5.59%, 0.84% -4.19% and 2.27% -11.14%, respectively. The heat of detonation rises slightly, which is almost negligible.The RDX doping defect also leads to the decrease of elastic modulus, bulk modulus, and shear modulus of HMX, but Cauchy pressure, as well as the ratio of bulk modulus to shear modulus rises. The changes range is 1.04-3.63 GPa, 0.58-1.73 GPa, 0.42-1.45 GPa, 0.35-2.69 GPa, and 0.11-0.64, respectively. It reveals that with the increase of the concentration of RDX doping defects, the safety and detonation performance of HMX explosives decrease, the mechanical properties become worse, and the compatibility with F2311 becomes better.

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苗爽,张雷,王涛,等. RDX杂质对HMX性能影响的分子动力学研究[J].含能材料,2018,26(10):828-834.
MIAO Shuang, ZHANG Lei, WANG Tao, et al. Molecular Dynamics Study on Effects of RDX Dopants on Properties of HMX[J]. Chinese Journal of Energetic Materials,2018,26(10):828-834.

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History
  • Received:May 21,2018
  • Revised:September 06,2018
  • Adopted:June 19,2018
  • Online: August 20,2018
  • Published: October 25,2018