Journal
JOURNAL OF MOLECULAR MODELING
Volume 19, Issue 12, Pages 5355-5365Publisher
SPRINGER
DOI: 10.1007/s00894-013-2029-z
Keywords
DFTcalculations; JP-10; Thermal cracking; Reaction mechanism
Categories
Funding
- National Science Foundation of China [21273201]
- China Postdoctoral Science Foundation [20110491774]
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Density functional theory (DFT) calculations have been carried out to investigate the thermal cracking pathways of JP-10, a high energy density hydrocarbon fuel. Thermal cracking mechanisms are proposed, as supported by our previous experimental results (Xing et al. in Ind Eng Chem Res 47: 10034-10040, 2008). Using DFT calculations, the potential energy profiles of the possible thermal cracking pathways for all of the diradicals obtained from homolytic C-C bond cleavage of JP-10 were derived and are presented here. The products of the different thermal cracking pathways are in good agreement with our previous experimental observations.
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