Change search
ReferencesLink to record
Permanent link

Direct link
Ionization of ammonium dinitramide: decomposition pathways and ionization products
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-2673-075X
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
Abstract [en]

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.
Keyword [en]
Ionization, Decomposition mechanism, Ionization potential, Energetic material, Propellant, Electromagnetic propulsion
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-134564DOI: 10.1007/s00214-013-1412-2ISI: 000326385200001ScopusID: 2-s2.0-84886402303OAI: diva2:667600

QC 20131127

Available from: 2013-11-27 Created: 2013-11-25 Last updated: 2013-11-27Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Kleimark, JonatanBrinck, Tore
By organisation
Applied Physical Chemistry
In the same journal
Theoretical Chemistry accounts
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 41 hits
ReferencesLink to record
Permanent link

Direct link