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Effects of NH3 and CIO3 on Initial Pyrolysis of β-HMX
Pages: 170-175
Year: Issue:  2
Journal: Chinese Journal of Energetic Materials

Keyword:  物理化学密度泛函理论β-HMX高氯酸铵热裂解解离能;
Abstract: 在密度泛函理论(DFT)的B3LYP/6-31 g(d)水平上,优化得到了环四甲撑四硝胺(β-HMX)及其与高氯酸铵(AP)裂解产物NH3、CIO3分别形成复合物的稳定构型,计算了常压、4 MPa及6 MPa高压下β-HMX及各复合物的N-NO2键解离能.结果发现,复合物中β-HMX构型变化不是很大.β-HMX与NH3、CIO3结合后其N-NO2键解离能与HMX相比均变化不大,NH3和ClO3的存...
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