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Author
Shi, T. | Wang, X. | Deng, J. | Wen, Z.
Title
Mechanism at the Initial Stage of the Room-Temperature Oxidation of Coal.
Coporate
Northwest Univ., Xi'an 710069, China Xi'an Science and Technology Univ., Xi'an 710054, China
Journal
Combustion and Flame, Vol. 140, No. 4, 332-345, March 2005
Keywords
coal | oxidation | experiments | temperature | thermodynamics | activation energy | reaction kinetics
Identifiers
DFT-B3LYP and ONIOM methods; models of coal molecules; selected structural parameters and Mulliken atomic charges; main structural parameters of intermediates; main structural parameters of transition states; main structural parameters of products; thermodynamic data of all species and activation energies of the reactions and reverse reactions