Page 57 - 《含能材料》2018年优秀论文

834 苗爽，张雷，王涛，王玉玲，杭贵云，梅宗书

Press，2011，27：92-93. ［27］ 俞茂宏 . 材料力学［M］. 北京：高等教育出版社，2015：283-284.
［26］ Meyer R，Köhler J，Homburg A. Explosives［M］. John Wiley & YU Mao⁃hong. Mechanics of Materials［M］. Beijing：Higher
Sons，2016：69. Education Press，2015：283-284.

Molecular Dynamics Study on Effects of RDX Dopants on Properties of HMX

MIAO Shuang ，ZHANG Lei ，WANG Tao ，WANG Yu⁃ling ，HANG Gui⁃yun ，MEI Zong⁃shu 1
2
1
1
1
1
（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）
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 densi⁃
ty，and the reduction amplitude is 9.53-36.36 kJ·mol ，0.028-0.135 kJ·cm ，respectively. The difference between the solubili⁃
-3
-1
ty parameters of HMX explosives and F 2311 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 detona⁃
tion performance of HMX explosives decrease，the mechanical properties become worse，and the compatibility with F 2311 be⁃
comes better.
Key words：octogen（HMX）；hexogen（RDX）；doping defect；sensitivity；compatibility；detonation properties；mechanical proper⁃
ties；molecular dynamics
CLC number：TJ55；O641 Document code：A DOI：10.11943/CJEM2018135

Chinese Journal of Energetic Materials，Vol.26, No.10, 2018（828-834） 含能材料 www.energetic-materials.org.cn