高压物理学报Issue(5)：604-610,7.DOI:10.11858/gywlxb.2014.05.015
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
俞进阳 1陈利平 1朱卫华 1彭金华1
作者信息
- 1. 南京理工大学化工学院，江苏南京 210094
- 折叠
摘要
Abstract
The heats of formation (HOFs) of a series of nitrocellulose (NC) were calculated by using density functional theory (DFT ) and designed isodesmic reaction at B 3LYP/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Key words
density functional theory/nitrocellulose/heat of formation/bond dissociation energy/detonation property分类
化学化工引用本文复制引用
俞进阳,陈利平,朱卫华,彭金华..硝化纤维素生成焓、键离解能及爆轰性能的理论研究[J].高压物理学报,2014,(5):604-610,7.
