ReaxFF molecular dynamics study on pyrolysis of bicyclic compounds for aviation fuel
A Lele and H Kwon and K Ganeshan and Y Xuan and ACT van Duin, FUEL, 297, 120724 (2021).
In this paper, we investigate the initial fuel pyrolysis of four bicyclic compounds, which are potential alternative jet fuels, using ReaxFF force field based molecular dynamics (MD) simulations. These fuels can be separated into two categories, (a) cyclic alkanes attached through a 4-membered ring and (b) cyclic alkanes attached through a single C-C bond. We use a systematic procedure to investigate the reaction chemistry of all these fuel molecules. Global Arrhenius parameters, such as activation energies and pre-exponential factors, are calculated and used to analyze the overall decomposition kinetics of the fuels. The bicyclic fuels have a faster or comparable decomposition rate compared to some existing jet-fuels, such as JP-10. These fuels decompose through two main reaction classes. One pathway is the cleavage of the central bond leading to the formation of two cyclic radicals or species. Second class of reactions involves ring opening leading to the formation of small alkene molecules. The importance of these reactions in fuel decomposition process is found to be highly temperature dependent. This work demonstrates that ReaxFF can be used to investigate pyrolysis and combustion chemistry of existing or future fuels and to potentially contribute to the development of their chemical kinetic models without any a priori input and chemical intuition.
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