Comparative DFT study of crystalline ammonium perchlorate and ammonium dinitramide

被引:40
作者
Zhu, Weihua [1 ]
Wei, Tao
Zhu, Wei
Xiao, Heming
机构
[1] Nanjing Univ Sci & Technol, Inst Computat Mol & Mat Sci, Nanjing 210094, Peoples R China
关键词
D O I
10.1021/jp800693e
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The electronic structure, vibrational properties, absorption spectra, and thermodynamic properties of crystalline ammonium perchlorate (AP) and ammonium dinitramide (ADN) have been comparatively studied using density functional theory in the local density approximation. The results shows that the p states for the two solids play a very important role in their chemical reaction. From the low frequency to high frequency region, ADN has more motion modes for the vibrational frequencies than AP. The absorption spectra of AP and ADN display a few, strong bands in the fundamental absorption region. The thermodynamic properties show that ADN is easier to decompose than AP as the temperature increases.
引用
收藏
页码:4688 / 4693
页数:6
相关论文
共 50 条
[31]   Energetics of ammonium dinitramide decomposition steps [J].
Politzer, P ;
Seminario, JM ;
Concha, MC .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 427 :123-129
[32]   AMMONIUM-PERCHLORATE AND AMMONIUM-PERCHLORATE - BINDER SANDWICH COMBUSTION [J].
MURPHY, JL ;
NETZER, DW .
AIAA JOURNAL, 1974, 12 (01) :13-14
[33]   Thermal analysis of ammonium dinitramide (ADN) [J].
Tompa, AS .
THERMOCHIMICA ACTA, 2000, 357 :177-193
[34]   ANOMALIES IN BURNING OF AMMONIUM PERCHLORATE AND AMMONIUM NITRATE [J].
GLAZKOVA, AP .
COMBUSTION EXPLOSION AND SHOCK WAVES, 1968, 4 (03) :176-&
[35]   Burning characteristics of ammonium nitrate propellant containing fine ammonium perchlorate - influence of porosity of ammonium perchlorate [J].
Tsuchiya, Hironori ;
Togashi, Ryoto ;
Kohga, Makoto .
PROPELLANTS EXPLOSIVES PYROTECHNICS, 2023, 48 (06)
[36]   Computational study of the decomposition mechanisms of ammonium dinitramide in the gas phase [J].
Wang, Zhiyin ;
Zhang, Tian-Lei ;
Li, Ming-Jing ;
Xu, Qiong ;
Wang, Rui ;
Roy, Soumendra ;
Yu, Xiaohu ;
Jin, Lingxia .
MOLECULAR PHYSICS, 2018, 116 (13) :1756-1771
[37]   SUBLIMATION OF AMMONIUM PERCHLORATE [J].
JACOBS, PWM ;
RUSSELJO.A .
JOURNAL OF PHYSICAL CHEMISTRY, 1968, 72 (01) :202-&
[38]   AMMONIUM PERCHLORATE AS AN OXIDIZER [J].
HALL, AR ;
PEARSON, GS .
OXIDATION AND COMBUSTION REVIEWS, 1968, 3 (02) :129-&
[39]   COMBUSTION OF AMMONIUM PERCHLORATE [J].
ROMODANOVA, VN .
ZHURNAL FIZICHESKOI KHIMII, 1962, 36 (07) :1554-1555
[40]   SUBLIMATION OF AMMONIUM PERCHLORATE [J].
GUIRAO, C ;
WILLIAMS, FA .
JOURNAL OF PHYSICAL CHEMISTRY, 1969, 73 (12) :4302-&