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dc.contributor.authorLe Huyen, Trinhen_US
dc.contributor.authorRaghunath, Putikamen_US
dc.contributor.authorLin, Ming Changen_US
dc.date.accessioned2020-07-01T05:22:12Z-
dc.date.available2020-07-01T05:22:12Z-
dc.date.issued1970-01-01en_US
dc.identifier.issn0721-3115en_US
dc.identifier.urihttp://dx.doi.org/10.1002/prep.201900426en_US
dc.identifier.urihttp://hdl.handle.net/11536/154621-
dc.description.abstractThis work employed the quantum-chemical method at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level to study the mechanisms and kinetics of N2O4 (NTO) with H2NN(CH3)(2) and CH3NHNHCH3 hypergolic initiation reactions, the processes critical to the chemical rocket propulsion of the N2O4-hydrazine propellant systems. The reaction of N2O4 with the dimethylhydrazines (DMHZ's) can be started by the fast reaction of DMHZ's with ONONO2, taking place after the novel N2O4 -> ONONO2 transformation with each of DMHZ's as a spectator within the NTO-DMHZ collision complexes, through loose, roaming-like transition states during the bimolecular encounters. The barriers for such isomerization processes were found to be 7.2 and 9.9 kcal/mol for H2NN(CH3)(2) and CH3NHNHCH3, respectively. The kinetics of these reactions have been computed in the temperature range 200-2000 K; the results indicate that under the ambient temperature and pressure condition, the half-life of NTO in the presence of an excess amount of H2NN(CH3)(2) is predicted to be 3.3x10(-5) s. The results of a similar estimate for CH3NHNHCH3 is about 2 orders of magnitude longer; both estimates indicate that very effective hypergolic reactions can occur upon mixing in these systems.en_US
dc.language.isoen_USen_US
dc.subjectN2O4 reactions with dimethylhydrazineen_US
dc.subjectRoaming-like transition statesen_US
dc.subjectKineticsen_US
dc.subjectMechanismsen_US
dc.subjectHypergolic ignitionen_US
dc.titleAb Initio Chemical Kinetics for Nitrogen Tetroxide Reactions with 1,1-and 1,2-Dimethylhydrazinesen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/prep.201900426en_US
dc.identifier.journalPROPELLANTS EXPLOSIVES PYROTECHNICSen_US
dc.citation.spage0en_US
dc.citation.epage0en_US
dc.contributor.department交大名義發表zh_TW
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentNational Chiao Tung Universityen_US
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000537190800001en_US
dc.citation.woscount0en_US
Appears in Collections:Articles