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Theoretical Design of Green Energetic Materials: Predicting Stability, Detection, Synthesis and Performance
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-2673-075X
2014 (English)In: Green Energetic Materials, Wiley-Blackwell, 2014, 15-44 p.Chapter in book (Other academic)
Abstract [en]

The objective of this chapter is to illustrate the use of modern quantum chemical methods in the rational design of energetic materials with targeted properties. In the first part we discuss the methods that are used for prediction of thermochemical data, and for analysis of decomposition pathways and kinetic stabilities of new compounds. We also describe how quantum chemical methods can be used for predicting spectroscopic data, synthesis pathways, and performance characteristics of energetic materials. In the remaining part of the chapter we provide examples of the theoretical characterization of a number of compounds with promising properties for use in green propellants. Two of these, 1-nitro-2-oxo-3-amino-triazene and tetraazatetrahedrane, combine high kinetic stabilities with excellent propulsion performance.

Place, publisher, year, edition, pages
Wiley-Blackwell, 2014. 15-44 p.
Keyword [en]
Crystal Structure Prediction, Explosive, Green Chemistry, Nitrogen Allotrope, Propellant, Quantum Chemistry, Specific Impulse, Synthesis, Trinitramide
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-168348DOI: 10.1002/9781118676448.ch02ScopusID: 2-s2.0-84927783784ISBN: 9781118676448ISBN: 9781119941293OAI: diva2:817459

QC 20150605

Available from: 2015-06-05 Created: 2015-06-02 Last updated: 2015-06-05Bibliographically approved

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Brinck, Tore
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