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

研究成果: Article同行評審

54 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)262-273
頁數12
期刊Combustion and Flame
151
發行號1-2
DOIs
出版狀態Published - 2007 十月

All Science Journal Classification (ASJC) codes

  • 化學 (全部)
  • 化學工程 (全部)
  • 燃料技術
  • 能源工程與電力技術
  • 物理與天文學 (全部)

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