Energetic properties of rocket propellants evaluated through the computational determination of heats of formation of nitrogen-rich compounds - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemistry - An Asian Journal Année : 2016

Energetic properties of rocket propellants evaluated through the computational determination of heats of formation of nitrogen-rich compounds

Résumé

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 (I-sp) of the salts of the DMTZ cation in view of a prospective application in propellant formulations.
Fichier principal
Vignette du fichier
forquet2016.pdf (380.25 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-01363814 , version 1 (01-10-2021)

Licence

Paternité

Identifiants

Citer

Valérian Forquet, Carles Miro Sabate, Henry Chermette, Guy Jacob, Emilie Labarthe, et al.. Energetic properties of rocket propellants evaluated through the computational determination of heats of formation of nitrogen-rich compounds. Chemistry - An Asian Journal, 2016, 11 (5), pp.730-744. ⟨10.1002/asia.201501204⟩. ⟨hal-01363814⟩
146 Consultations
94 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More