Ionization of ammonium dinitramide: decomposition pathways and ionization products
2013 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 132, no 12, UNSP 1412- p.Article in journal (Refereed) Published
The decomposition pathways of ionized ammonium dinitramide (ADN) have been analyzed using the B3LYP and the M06-2X density functional theory methods, coupled cluster theory and the composite CBS-QB3 method. Ionization and subsequent decomposition of the major decomposition products have also been studied. The ADN(+) ion dissociates into the stable DN radical and NH4+ with a dissociation enthalpy of 50 kJ/mol. The subsequently formed DN+ ion has an activation enthalpy of 102 kJ/mol for decomposition into N2O, O-2 and NO+. A competing pathway for ionization and decomposition of ADN involves the HDN+ ion, which dissociates into NO2+ and HNNO2 with a barrier of only 17 kJ/mol. The ionization product HNNO2+ is stable toward further decomposition, and the barrier for isomerization to HONNO+ is 167 kJ/mol. The computed adibatic ionization potentials of ADN, HDN, DN and HNNO2 are 9.4, 11.5, 10.2 and 10.9 eV, respectively. The results of the study have implications for the future use of ADN in propellants for electromagnetic space propulsion.
Place, publisher, year, edition, pages
2013. Vol. 132, no 12, UNSP 1412- p.
Ionization, Decomposition mechanism, Ionization potential, Energetic material, Propellant, Electromagnetic propulsion
IdentifiersURN: urn:nbn:se:kth:diva-134564DOI: 10.1007/s00214-013-1412-2ISI: 000326385200001ScopusID: 2-s2.0-84886402303OAI: oai:DiVA.org:kth-134564DiVA: diva2:667600
QC 201311272013-11-272013-11-252013-11-27Bibliographically approved