title: Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen-Rich Compounds.
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.
authors.affiliation: Université de Lyon, Laboratoire Hydrazines, et Composés Energétiques Polyazotés, UMR 5278, UCBL/CNRS/CNES/Herakles (Safran), 22 avenue Gaston Berger, 69622, Villeurbanne, France.
authors.forename: Valérian
authors.initials: V
authors.lastname: Forquet
authors.affiliation: Université de Lyon, Laboratoire Hydrazines, et Composés Energétiques Polyazotés, UMR 5278, UCBL/CNRS/CNES/Herakles (Safran), 22 avenue Gaston Berger, 69622, Villeurbanne, France. carlos.miro-sabate@univ-lyon1.fr.
authors.forename: Carles
authors.initials: C
authors.lastname: Miró Sabaté
authors.affiliation: Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, ENS-Lyon, 5 rue de la Doua, 69100, Villeurbanne, France.
authors.forename: Henry
authors.initials: H
authors.lastname: Chermette
authors.affiliation: Direction Recherche et Technologie, Herakles (Safran), CRB, 9 rue Lavoisier, 91710, Vert-Le-Petit, France.
authors.forename: Guy
authors.initials: G
authors.lastname: Jacob
authors.affiliation: CNES, Direction des Lanceurs, 52 rue Jacques Hillairet, 75012, Paris, France.
authors.forename: Émilie
authors.initials: É
authors.lastname: Labarthe
authors.affiliation: Université de Lyon, Laboratoire Hydrazines, et Composés Energétiques Polyazotés, UMR 5278, UCBL/CNRS/CNES/Herakles (Safran), 22 avenue Gaston Berger, 69622, Villeurbanne, France.
authors.forename: Henri
authors.initials: H
authors.lastname: Delalu
authors.affiliation: Université de Lyon, Laboratoire Hydrazines, et Composés Energétiques Polyazotés, UMR 5278, UCBL/CNRS/CNES/Herakles (Safran), 22 avenue Gaston Berger, 69622, Villeurbanne, France. chaza.darwich@univ-lyon1.fr.
authors.forename: Chaza
authors.initials: C
authors.lastname: Darwich
keywords: energetic materials; heterocycles; nitrogen; quantum chemistry; thermodynamics