標題: Ab Initio Chemical Kinetics of Key Processes in the Hypergolic Ignition of Hydrazine and Nitrogen Tetroxide
作者: Raghunath, Putikam
Nghia, N. T.
Lin, Ming-Chang
應用化學系
Department of Applied Chemistry
公開日期: 2014
摘要: Kinetics and mechanisms of key processes leading to the hypergolic ignition of N2H4 and N2O4 have been studied by high-level ab initio molecular orbital theory in conjunction with statistical theory calculations. The results of this work suggest that the explosion following the contact of N2H4 and N2O4 in liquid or gaseous state at low temperatures can be initiated by the rapid reaction of N2H4 with ONONO2 isomers of N2O4 producing H2NN(H)NO+HNO3 without thermal activation accompanying with 21 kcal mol(-1) exothermicity. The HNO3 thus formed can instantaneously produce [N2H5+]NO3-] salt releasing twice as much acid base neutralization energy to enhance NO2 and N2H3 radical production. The thermochemistry and rate constants for reactions of species involved (NO2, NO3, N2O4, and its isomers, OH and N2Hx,(x= 2, 3, and 4)) in the chain initiation and propagation have been predicted and compared with available data in the literature.
URI: http://hdl.handle.net/11536/24526
http://dx.doi.org/10.1016/B978-0-12-800345-9.00007-6
ISBN: 978-0-12-800345-9
ISSN: 0065-3276
DOI: 10.1016/B978-0-12-800345-9.00007-6
期刊: ADVANCES IN QUANTUM CHEMISTRY, VOL 69
Volume: 69
起始頁: 253
結束頁: 301
顯示於類別:期刊論文