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Updated: May 6, 2026

A Method for Studying the Temperature Dependence of Dynamic Fracture and Fragmentation
Published on: June 28, 2015
A DFT study on the thermal cracking of JP-10
Lei Yue1, Hu-Jun Xie, Xiao-Mei Qin
1Department of Chemistry, Zhejiang University, Hangzhou, 310027, China.
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.
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