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硝化纤维素生成焓、键离解能及爆轰性能的理论研究

DOI: 10.11858/gywlxb.2014.05.015, PP. 604-610

Keywords: 密度泛函理论,硝化纤维素,生成热,键离解能,爆轰性能

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Abstract:

运用密度泛函理论方法结合等键反应，研究了硝化纤维素（NC）单体的生成热及其不同位置上氧硝基键(ONO2)的键离解能，基于半经验的Kamlet-Jacobs方程估算了其爆速与爆压。结果表明：B3LYP和B3P86两种方法得到的计算结果较为接近，生成热均为负值，其大小与氧硝基的数目有关，与氧硝基的取代位置无关。理论计算得到的氧硝基键的键离解能与含氮量无关，而是与实际断裂的氧硝基键的数目相关。爆速和爆压的计算表明，NC单体中所含氧硝基的数量增多，会降低其爆速和爆压。

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