硝化纤维素生成焓、键离解能及爆轰性能的理论研究  

Heats of Formation,Bond Dissociation Energies and Detonation Properties of Nitrocellulose

作　　者：俞进阳[1] 陈利平[1] 朱卫华[1] 彭金华[1] 

机构地区：[1]南京理工大学化工学院,江苏南京210094

出　　处：《高压物理学报》2014年第5期604-610,共7页Chinese Journal of High Pressure Physics

摘　　要：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。The heats of formation （HOFs） of a series of nitrocellulose （NC） were calculated by using density functional theory （DFT） and designed isodesmic reaction at B3LYP/6-311G＊＊ and B3P86/6-311G＊＊ levels. The results show that the difference between the values of HOFs of a series of NC calculated by these two methods is acceptable. The negative HOFs have relationship with the number of O-NO2 bonds instead of their positions. Bond dissociation energies （BDEs） of O-NO2 bond were also obtained at B3LYP/6-311G＊＊ level. It is deduced that BDEs of O-NO2 depend on the numbers of O-NO2 bond rather than the nitrogen content of NC. The detonation velocities and pressures were predicted on the basis of Kamlet formula. It can be concluded that the detonation velocity and pressure will decrease with the increase of the number of O-NO2 bonds.

关 键 词：密度泛函理论 硝化纤维素 生成热 键离解能 爆轰性能 

分 类 号：O641[理学—物理化学]