1. Energetic properties of rocket propellants evaluated through the computational determination of heats of formation of nitrogen-rich compounds
- Author
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Guy Jacob, Henri Delalu, Valérian Forquet, Chaza Darwich, Emilie Labarthe, Henry Chermette, Carles Miró Sabaté, Laboratoire Hydrazines et Composés Energetiques Polyazotés (LHCEP), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-HERAKLES - SAFRAN-Centre National d'Études Spatiales [Toulouse] (CNES)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chemometrics and Theoretical Chemistry - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de Recherches du Bouchet, Herakles, Hydrazines et Procédés (HP), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-SNPE, This work is part of the Ph.D. thesis of V.F., who acknowledges financial support by the CNRS (Centre National de la Recherche Scientifique) and the CNES (Centre National d'Etudes Spatiales). V.F. would like to thank Dr. P. Mignon for his assistance in using the cluster, Dr. E. Jeanneau for the crystal structure measurements, and Dr. F. R. Clemente from the Gaussian support team for his valuable help concerning the volume calculations., Centre National de la Recherche Scientifique (CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-HERAKLES - SAFRAN-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)
- Subjects
energetic materials ,SOLID-PHASE HEATS ,Ab initio ,Ionic bonding ,chemistry.chemical_element ,Crystal structure ,010402 general chemistry ,COMPLETE BASIS-SET ,01 natural sciences ,7. Clean energy ,Biochemistry ,Quantum chemistry ,SCALING FACTORS ,nitrogen ,DENSITY-FUNCTIONAL THEORY ,quantum chemistry ,thermodynamics ,CORRELATED WAVE-FUNCTIONS ,FUNDAMENTAL VIBRATIONAL FREQUENCIES ,Propellant ,heterocycles ,010405 organic chemistry ,Chemistry ,Organic Chemistry ,ACCURATE THERMOCHEMICAL PROPERTIES ,GAUSSIAN-BASIS SETS ,General Chemistry ,QUANTUM-MECHANICAL CALCULATIONS ,Nitrogen ,Standard enthalpy of formation ,0104 chemical sciences ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Physical chemistry ,Density functional theory ,ZERO-POINT ENERGIES - Abstract
International audience; 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.
- Published
- 2016
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