Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds

Antoine Osmont, Laurent Catoire, Iskender Gökalp, Vigor Yang

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)

Abstract

This paper presents the thermochemical properties of 42 energetic materials commonly used in explosives and/or propellants. The standard enthalpies of formation at 298.15 K and heat capacities and entropies in the temperature range of 300-5000 K have been computed by means of the density functional theory in quantum chemistry along with a protocol developed for these energetic compounds. The resulting data, currently not available in the literature, are critical for modeling reaction mechanisms and combustion-wave structures of these materials.

Original languageEnglish
Pages (from-to)262-273
Number of pages12
JournalCombustion and Flame
Volume151
Issue number1-2
DOIs
Publication statusPublished - 2007 Oct

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Physics and Astronomy(all)

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