Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives
Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives
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DOI：
10.1021/acs.jpcc.9b04759
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发表时间：
2019-10-03
影响因子：
3.7
通讯作者：
Wu, Qiang
中科院分区：
文献类型：
--
作者：
He, Zheng-Hua;Huang, Yao-Yao;Wu, Qiang
We study the microscopic structure properties and early thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/hydroxyl-terminated polybutadiene (HTPB) composites on the basis of density functional theory calculation and quantum-based molecular dynamics simulation. The results show that the HMX crystal surfaces are significantly stabilized by electrostatic adsorption between nitro-O and HTPB-H (both for alkyl and hydroxyl H). The corresponding electronic structure has an obvious modification, with some impurity states derived from HTPB in the forbidden band area. The initial reaction energy barrier may be reduced due to the extra active electron, but the earliest reaction sites of HMX thermal decomposition are not considerably changed. The thermal dissociation of HMX is mainly initiated with the breaking of the C-N bond, which is followed by NO2 elimination and alkyl dehydrogenation. After that, many HTPB-Hs are transferred to nitro-O to form water molecules, resulting in a delay of carbon and hydrogen oxidation of HMX. More intriguingly, the carbon chains of HTPB display considerable stability. Most of them even keep their original carbon backbone, which would act as an initial carbon nucleus and promote the carbon aggregation of small molecular residues. The presence of the HTPB binder should retard the reaction progress and reduce the reaction intensity of the HMX thermal decomposition.
