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含能材料  2015 

硅烷偶联剂与TATB分子间相互作用的理论研究

DOI: 10.11943/j.issn.1006-9941.2015.02.006

Keywords: 分子间相互作用 偶联机理 LDA/PW方法 1,3,5-三氨基-2,4,6-三硝基苯(TATB) 硅烷偶联剂

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Abstract:

利用密度泛函理论LDA/PW方法对γ-氨基丙基三醇硅烷(KH5501)偶联剂和1,3,5-三氨基-2,4,6-三硝基苯(TATB)分子间相互作用及其偶联机制进行了理论研究。结果表明硅烷偶联剂与TATB分子间的相互作用, 改变了TATB分子的平面结构, 增强了TATB分子的C—NO2键强度, 降低了TATB分子的光热稳定性。另外, 计算结果还表明硅烷偶联剂羟基上的氢与TATB硝基上的氧之间形成的氢键作用是硅烷偶联联剂与TATB发生偶联作用的主要形式, 这一结论与实验预测结果一致

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