Large-scale reactive molecular dynamics research on pyrolysis mechanics of spiro4.5decane

JH Guo and CH Yang and YT Wang and GZ Liu, JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS, 191, 107208 (2025).

DOI: 10.1016/j.jaap.2025.107208

Spiro-fuels, as the derivative of cyclic ketones obtained from lignocellulose, are promising alternative biofuels. In this work, the overall pyrolysis mechanism of spiro4.5decane, the most representative spiro-fuel, is revealed by large-scale reactive molecular dynamic simulations. The pyrolysis of spiro4.5decane can be divided into three stages: the decomposition of spiro4.5decane begins with the ring- opening in one of the two rings, leading to four representative alicyclic intermediates firstly. Then these intermediates further decompose and form a series of small molecular products through allyl radicals. Finally, the generated products further react and gradually form soot precursors. It is also found that the reaction temperature affects the initial pathways and intermediate distributions, and ultimately change the product distributions. In addition, the apparent activation energy of spiro4.5decane pyrolysis is also calculated, and the result (259 kJ/mol) suggests an activity close to JP-10.

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