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Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen‐Rich Compounds |
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| Authors: | Dr. Valérian Forquet Dr. Carles Miró Sabaté Dr. Henry Chermette Dr. Guy Jacob Dr. Émilie Labarthe Dr. Henri Delalu Dr. Chaza Darwich |
| Affiliation: | 1. Université de Lyon, Laboratoire Hydrazines, et Composés Energétiques Polyazotés, UMR 5278, UCBL/CNRS/CNES/Herakles (Safran), Villeurbanne, France;2. Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, ENS-Lyon, Villeurbanne, France;3. Direction Recherche et Technologie, Herakles (Safran), CRB, Vert-Le-Petit, France;4. CNES, Direction des Lanceurs, Paris, France |
| Abstract: | The use of ab initio and DFT methods to calculate the enthalpies of formation of solid ionic compounds is described. The results obtained from the calculations are then compared with those from experimental measurements on nitrogen‐rich salts of the 2,2‐dimethyltriazanium cation (DMTZ) synthesized in our laboratory and on other nitrogen‐rich ionic compounds. The importance of calculating accurate volumes and lattice enthalpies for the determination of heats of formation is also discussed. Furthermore, the crystal structure and hydrogen‐bonding networks of the nitroformate salt of the DMTZ cation is described in detail. Lastly, the theoretical heats of formation were used to calculate the specific impulses (Isp) of the salts of the DMTZ cation in view of a prospective application in propellant formulations. |
| Keywords: | energetic materials heterocycles nitrogen quantum chemistry thermodynamics |