The Molecular Surface Structure of Ammonium and Potassium Dinitramide: A Vibrational Sum Frequency Spectroscopy and Quantum Chemical Study
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 21, 10588-10596 p.Article in journal (Refereed) Published
Vibrational sum frequency spectroscopy (VSFS) and quantum chemical modeling have been employed to investigate the molecular surface structure of ammonium and potassium dinitramide (ADN and KDN) crystals. Identification of key vibrational modes was made possible by performing density functional theory calculations of molecular clusters. The surface of KDN was found to be partly covered with a thin layer of the decomposition product KNO3, which due to its low thickness was not detectable by infrared and Raman spectroscopy. In contrast, ADN exhibited an extremely inhomogeneous surface, on which polarized dinitramide anions were present, possibly together with a thin layer of NH4NO3. The intertwined use of theoretical and experimental tools proved indispensable in the analysis of these complex surfaces. The experimental verification of polarized and destabilized dinitramide anions stresses the importance of designing surface-active polymer support, stabilizers, and/or coating agents, in order to enable environmentally friendly ADN-based solid-rocket propulsion.
Place, publisher, year, edition, pages
2011. Vol. 115, no 21, 10588-10596 p.
THERMAL-DECOMPOSITION, PHASE-TRANSITIONS, ENERGETIC MATERIALS, GENERATION, ADN, INTERFACE, MECHANISM, SALTS, EXPLOSIVES, PARTICLES
IdentifiersURN: urn:nbn:se:kth:diva-25888DOI: 10.1021/jp110050fISI: 000290914700037ScopusID: 2-s2.0-79957854287OAI: oai:DiVA.org:kth-25888DiVA: diva2:360479
FunderSwedish Research CouncilEU, FP7, Seventh Framework Programme, FP7-PEOPLE-ERG-2008
QC 20101103 Uppdaterad från submitted till published (20110627)2010-11-032010-11-032011-06-27Bibliographically approved