title: A DFT study on the thermal cracking of JP-10.
abstract: 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.
authors.affiliation: Department of Chemistry, Zhejiang University, Hangzhou, 310027, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Yue
authors.forename: Hu-Jun
authors.initials: HJ
authors.lastname: Xie
authors.forename: Xiao-Mei
authors.initials: XM
authors.lastname: Qin
authors.forename: Xiao-Xing
authors.initials: XX
authors.lastname: Lu
authors.forename: Wen-Jun
authors.initials: WJ
authors.lastname: Fang