Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs.
Molecular dynamics simulation was applied to investigate the sensitivities of perfect and defective RDX (cyclotrimethylene trinitramine) crystals, as well as their PBXs (polymer-bonded explosives) with the polymeric binder F(2311), in the NPT (constant number of particles, constant pressure, constant temperature) ensemble using the COMPASS force field. Five kinds of defects-two dislocations, one vacancy, and two types of doping-were considered separately. The bond length distribution and the maximum (L                 (max)) and average (L                 (ave)) bond lengths of the N-NO(2) trigger bonds in RDX were obtained and their relationships to the sensitivities of RDX and PBXs are discussed. L                 (max) was found to be an important structural parameter for judging the relative sensitivity, and defects were observed to have little effect on the sensitivities of PBXs, due to the strong desensitizing effect of the polymer F(2311).
Molecule and Material Computation Institution, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China. xiao_jijun@yahoo.com.cn
Ji Jun
JJ
Xiao
Song Yuan
SY
Li
Jun
J
Chen
Guang Fu
GF
Ji
Wei
W
Zhu
Feng
F
Zhao
Qiang
Q
Wu
He Ming
HM
Xiao