Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds
COMBUSTION AND FLAME, cilt.151, sa.1-2, ss.262-273, 2007 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 151 Sayı: 1-2
- Basım Tarihi: 2007
- Doi Numarası: 10.1016/j.combustflame.2007.05.001
- Dergi Adı: COMBUSTION AND FLAME
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.262-273
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
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. (c) 2007 The Combustion Institute. Published by Elsevier Inc. All rights reserved.