TY - JOUR
T1 - Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds
AU - Osmont, Antoine
AU - Catoire, Laurent
AU - Gökalp, Iskender
AU - Yang, Vigor
N1 - Funding Information:
A.O. thanks Délégation Générale pour l'Armement/French Ministry of Defence for financial support.
PY - 2007/10
Y1 - 2007/10
N2 - 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.
AB - 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.
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U2 - 10.1016/j.combustflame.2007.05.001
DO - 10.1016/j.combustflame.2007.05.001
M3 - Article
AN - SCOPUS:34548532998
SN - 0010-2180
VL - 151
SP - 262
EP - 273
JO - Combustion and Flame
JF - Combustion and Flame
IS - 1-2
ER -