首页|Molecular Dynamics Simulation of Al and Octahydro-1, 3, 5, 7- tetranitro-1, 3, 5, 7-tetrazocine Composite

Molecular Dynamics Simulation of Al and Octahydro-1, 3, 5, 7- tetranitro-1, 3, 5, 7-tetrazocine Composite

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It exhibits dissimilar properties with different sized Al in solid propellant。 To predict the interaction of Al and other solid propellant ingredients， binding energy and trigger bond length between different sized Al and Octahydro-1， 3， 5， 7-tetranitro-1， 3， 5， 7-tetrazocine (HMX) was calculated by molecular dynamics simulation under the condensed-phase optimized molecular potentials for atomistic simulation studies force field。 The results showed that binding energy increased with increasing temperature in same model。 And binding energy of sphere layer model was stronger than that of layer model at the same temperature。 It meant that the interaction of nano-Al/HMX was stronger than that of conventional sized Al/HMX。 Trigger bond length of N-NO2 increased with increasing temperature。 The stability of bond N-NO2 in sphere model was lower than that in layer model。 It indicated that the N-NO2 bond of HMX was easy to be ruptured when changed from conventional sized aluminum to nano-aluminum in the composite。

aluminummolecular dynamics simulationbinding energytrigger bond length

LI Wei、GUO Xiang、WU Fang、TANG Gen、XU Haiyuan、BAO Xi、PANG Aiming

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Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China

2011 IASPEP;International autumn seminar on propellants, explosives and pyrotechnics

Nanjing(CN);Nanjing(CN)

Theory and practice of energetic materials.;vol. 9.

p.931-934

2011