含能材料2011，Vol.19Issue(2)：170-175,6.DOI:10.3969/j.issn.1006-9941.2011.02.011
NH3、CIO3对β-HMX初始热解的影响
Effects of NH3 and CIO3 on Initial Pyrolysis ofβ-HMX
摘要
Abstract
The geometries ofβ-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) and its complexes with the pyrolysis products ( NH3 ,CIO3 ) of ammonium perchlorate (AP) were optimized using density function theory (DFT) at the B3LYP/6-31 g(d) level. The bond dissociation energies for N-NO2 in β-HMX and its complexes at normal, 4 MPa and 6 MPa pressures were obtained. Results show that the geometrical configuration of HMX complexes with NH3 and CIO3 are similar toβ-HMX structure. It indicates that, the equatorial nitryls of NH3-,CIO3- complexes are also prior to the axial nitryls in its pyrolysis process and there are trivial changes on the N-NO2 bond dissociation energies when β-HMX combines with NH3 or CIO3. However, once the complexes decompose, the product NO2 can react with NH3 more easily. This exothermic reaction may induce the subsequent pyrolysis process of HMX. The high pressure has no influence on the effects of NH3 and CIO3 on the initial pyrolysis mechanism of β-HMX.关键词
物理化学/密度泛函理论/β-HMX/高氯酸铵/热裂解/解离能Key words
physical chemistry/ density functional theory(DFT)/ β-HMX/ AP/ pyrolysis/ bond dissociation energy分类
军事科技引用本文复制引用
丁黎,衡淑云,翟高红,张皋,姜富灵,索兵兵,文振翼..NH3、CIO3对β-HMX初始热解的影响[J].含能材料,2011,19(2):170-175,6.基金项目
陕西省教育厅专项科研计划项目(09JK789) （09JK789）
国家自然科学基金科学部主任基金(10747006) （10747006）
