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

摘要：

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.

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

作者单位: Hubei Institute of Aerospace Chemotechnology,Xiangyang 441003,Hubei,China

会议类型: 国际会议

会议名称: 2011 International Autumn Seminar on Propellants,Explosives and Pyrotechnics(2011国际推进剂、炸药、烟火技术秋季研讨会)

会议地点: 南京

会议语种:英文

页码: 931-934

在线出版日期: 2011-09-20（万方平台首次上网日期，不代表论文的发表时间）