Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen‐Rich Compounds

Forquet, Valérian; Sabaté, Carles Miró; Chermette, Henry; Jacob, Guy; Labarthe, Emilie; Delalu, H.; Darwich, Chaza

doi:10.1002/asia.201501204

Cited by 7 publications

(12 citation statements)

References 113 publications

(213 reference statements)

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“…Previous studies on HOF quantum calculations were reported on related polynitrogenated compounds using various levels of theory. [16,17] The resulting calculated HOF values were compared with experimental ones, to select the most appropriate and accurate level of theory for such compounds. According to these results, compound method CBS-QB3 is the most accurate.…”

Section: Gas Phase Heat Of Formationmentioning

confidence: 99%

Solvent‐free Synthesis and Properties of Functionalized Hydrazines and Bishydrazines as Energetic Ingredients for Propulsion Applications

Eymann

Dhenain

Joucla

et al. 2020

Chemistry An Asian Journal

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Functionalized hydrazines and bishydrazines are interesting straightforward precursors for accessing higher nitrogenated compounds. They offer structural diversity and promising energetic properties as well, namely for propulsion applications. A novel and scalable synthesis has been developed for a new family of bishydrazines, starting from monomethylhydrazine (MMH). This solvent‐free route represents a suitable alternative to the one described in the literature. It was extended to design a new family of unsymmetrical hydrazines bearing various functional groups. A selected series of promising compounds, densified with nitrogenated groups (amino, hydrazino or azido functions), was identified as a class of plausible candidates for liquid propulsion. Indeed, the energetic interest of such hydrazines was demonstrated by computing their heats of formation and specific impulse values in bipropellant systems. This led to theoretical energetic performances comparable to that of the MMH/N2O4 system already in use today.

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Section: Gas Phase Heat Of Formationmentioning

confidence: 99%

Solvent‐free Synthesis and Properties of Functionalized Hydrazines and Bishydrazines as Energetic Ingredients for Propulsion Applications

Eymann

Dhenain

Joucla

et al. 2020

Chemistry An Asian Journal

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“…[33], Forquet et al. [28] demonstrated the effectiveness of using the CBS‐QB3 method. The last compound method used in this study is the G4 method [34].…”

Section: Theoretical Approachmentioning

confidence: 99%

“…The volume of ions was obtained from an isodensity surface polarized continuum model (IPCM) calculation at the DFT B3LYP/6‐31G(d,p) level, similar method as Forquet et al. [28]. Corrections proposed by Rice et al.…”

Section: Theoretical Approachmentioning

confidence: 99%

Heat of Formation of Triazole‐Based Salts: Prediction and Experimental Validation

Glorian

Han

Braun

et al. 2020

Propellants Explo Pyrotec

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This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole-based salts was investigated. Calculations were based on Born-Haber energy cycles: gas-phase enthalpy of ions and lattice enthalpy were calculated separately. Ten triazole-based salts were synthesized and fully characterized. Their heat of combustion was measured by bomb calorimeter. Gas-phase heat of formation of cations and anions were computed at four different levels of theory: B3LYP 6-31G(d,p), CBS-4M, CBS-QB3, and G4. Ionic volumes were calculated at the B3LYP 6-31G(d,p) level with and without corrections. Lattice enthalpy estimations, based on calculated ionic volumes, were performed with the help of Jenkins and Gutowski methods. Combinations of the obtained results (gas-phase enthalpy of ions and lattice enthalpy) were used in the Born-Haber approach to predict solid phase enthalpy of formation of studied energetic salts. Direct comparison with experimental measurements enabled the identification of the most reliable path for energetic salt standard enthalpy of formation prediction.

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“…Moreover, different oxidizing groups, e. g. nitro, nitrate, or nitramine groups, can be added to the HNC skeletons in order to increase the released energy [18]. HNC materials have been introduced as new candidates in different military applications, e. g. high explosives [19], rocket propellants [19][20], gun propellants [21], and pyrotechnic ingredients [19,22]. HNC materi-als are impressive candidates for new high energy density materials (HEDMs) because they have high densities, high enthalpies of formation, and favorable oxygen balances.…”

Section: Introductionmentioning

confidence: 99%

Assessing the Detonation Performance of New Tetrazole Base High Energy Density materials

Jafari

Ghani

Keshavarz

et al. 2018

Propellants Explo Pyrotec

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Tetrazole derivatives containing energetic groups can be considered as high energy density materials due to their high positive standard enthalpies of formation and high densities. The effects of two energetic groups ÀNO 2 and ÀN 3 as well as stabilizing group ÀNH 2 and methyl group are investigated for assessment of detonation performance of 50 tetrazole derivatives where 12 derivatives have been synthesized. The velocities of detonation and detonation pressures are estimated on the basis of two new predictive methods, which require the condensed phase standard enthalpy of formation (D f H8 c ) and crystal density(1). Quantum mechanical and quantitative structure-property relationship (QSPR) methods are used for calculation of D f H8 c . In order to calculate the 1 values, the electrostatic potentials mapped onto the 0.001 a.u. isosurface of electron densities of isolated molecules is used. Detonation performances of tetrazole derivatives are compared to three common high explosives, i. e. TNT, RDX, and HMX. Among many tetrazole derivatives, four new tetrazole derivatives are introduced as new potential high energy density materials.

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Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen‐Rich Compounds

Cited by 7 publications

References 113 publications

Solvent‐free Synthesis and Properties of Functionalized Hydrazines and Bishydrazines as Energetic Ingredients for Propulsion Applications

Solvent‐free Synthesis and Properties of Functionalized Hydrazines and Bishydrazines as Energetic Ingredients for Propulsion Applications

Heat of Formation of Triazole‐Based Salts: Prediction and Experimental Validation

Assessing the Detonation Performance of New Tetrazole Base High Energy Density materials

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