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

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• 作者：Antoine Osmont ; Laurent Catoire ; Iskender Gö ; kalp ; Vigor Yang
• 关键词：Propellants ; Explosives ; Thermochemistry ; HEDM
• 刊名：Combustion and Flame
• 出版年：2007
• 出版时间：October 2007
• 年：2007
• 卷：151
• 期：1-2
• 页码：262-273
• 全文大小：181 K

文摘

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.