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.
Mots clés
DENSITY-FUNCTIONAL THEORY
QUANTUM-MECHANICAL CALCULATIONS
ZERO-POINT ENERGIES
COMPLETE BASIS-SET
SOLID-PHASE HEATS
FUNDAMENTAL VIBRATIONAL FREQUENCIES
ACCURATE THERMOCHEMICAL PROPERTIES
CORRELATED WAVE-FUNCTIONS
GAUSSIAN-BASIS SETS
SCALING FACTORS
energetic materials
heterocycles
nitrogen
quantum chemistry
thermodynamics
Domaines
Chimie théorique et/ou physique
Origine : Fichiers produits par l'(les) auteur(s)