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 (I-sp) of the salts of the DMTZ cation in view of a prospective application in propellant formulations.
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Submitted on : Monday, September 12, 2016 - 7:40:29 AM
Last modification on : Monday, March 19, 2018 - 2:50:02 PM

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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, Wiley-VCH Verlag, 2016, 11 (5), pp.730-744. 〈hal-01363814〉

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