A DFT study on the thermal cracking of JP-10

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 47:10034–1004...

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Bibliographic Details
Published inJournal of molecular modeling Vol. 19; no. 12; pp. 5355 - 5365
Main Authors Yue, Lei, Xie, Hu-Jun, Qin, Xiao-Mei, Lu, Xiao-Xing, Fang, Wen-Jun
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.12.2013
Subjects
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Molecular Medicine
Original Paper
Theoretical and Computational Chemistry
Reaction mechanism
JP-10
Thermal cracking
DFT calculations
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Summary: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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ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-013-2029-z