TY - JOUR
T1 - How hydrogen-storage material affects the decomposition of nitramine explosive
T2 - CPMD investigations of LAB-doped CL20
AU - Wang, Kun
AU - Liu, Dian Kai
AU - Wu, Pan Pan
AU - Yu, Xue Bin
AU - Cheng, Long Jiu
AU - Zhang, Jian Guo
N1 - Publisher Copyright:
© 2018 Hydrogen Energy Publications LLC
PY - 2018/10/25
Y1 - 2018/10/25
N2 - As the most popular high-energy explosives, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo [5.5.0.0.0] dodecane (Simplified as HNIW or CL20) attracts many attentions for improving its detonation appearance in the application. Here we introduce hydrogen-storage compounds into explosives to estimate the possible improved detonation performances by Car-Parrinello molecular dynamics (CPMD) simulation, where we construct lithium amidoborane (LAB) doped CL20 as the initial structure. Almost all the interactions between hydrogen and CL20 appear exothermic properties, which indicate LAB increases the enthalpies of detonation. The results suggest explosive mixed with hydrogen-storage material is possibly a new field of energetic compound.
AB - As the most popular high-energy explosives, 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo [5.5.0.0.0] dodecane (Simplified as HNIW or CL20) attracts many attentions for improving its detonation appearance in the application. Here we introduce hydrogen-storage compounds into explosives to estimate the possible improved detonation performances by Car-Parrinello molecular dynamics (CPMD) simulation, where we construct lithium amidoborane (LAB) doped CL20 as the initial structure. Almost all the interactions between hydrogen and CL20 appear exothermic properties, which indicate LAB increases the enthalpies of detonation. The results suggest explosive mixed with hydrogen-storage material is possibly a new field of energetic compound.
KW - CL20
KW - Car-parrinello molecular dynamics (CPMD)
KW - Composite explosives
KW - Nitramine explosives
UR - http://www.scopus.com/inward/record.url?scp=85054161547&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2018.08.146
DO - 10.1016/j.ijhydene.2018.08.146
M3 - Article
AN - SCOPUS:85054161547
SN - 0360-3199
VL - 43
SP - 19825
EP - 19840
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 43
ER -
