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含能材料  2012 

炸药分子和晶体结构与其感度的关系

DOI: 10.3969/j.issn.1006-9941.2012.05.025

Keywords: 物理化学,分子模拟,分子稳定性,炸药感度

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Abstract:

归纳总结了炸药分子和晶体结构与其感度之间的关系:从分子结构中获得的炸药感度的理论判据,如硝基电荷、取代基间相互作用能、吸电子力、键离解能、键级、前线轨道能级差、键中点静电势和核磁共振化学位移;以及晶体中的各向异性、π-堆积结构和氢键对感度的影响作用。另外,还指出从介观尺度上探讨炸药的感度机制是今后的方向。

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