Endothermic catalytic cracking of hydrocarbon fuels can be used as a heat sink in high-speed engines. Despite extensive research, improved understanding of fundamental reaction mechanisms and chemical events associated with hydrocarbon cracking reactions remains desirable. In this investigation, we used the ReaxFF force field to investigate initial reaction pathways involved in hydrocarbon cracking on aluminosilicate catalysts. ReaxFF parameters were determined through optimization against an extensive training set obtained from quantum mechanics (QM) data describing reaction barriers and energies associated with C/H/O/Si/Al compounds. We performed a range of molecular dynamics simulations on various hydrocarbon/catalyst systems. We observed that the predominant initiation reactions for catalytic cracking of hydrocarbon fuels involved dehydrogenation, protonation and C-C bond scission mechanisms, in accordance with QM results and available experimental data. This work demonstrates that ReaxFF reactive force field can be a useful approach for examining the complex chemistry associated with hydrocarbon cracking.

Modeling the competing pathways involved in catalytic cracking of hydrocarbon fuels via the ReaxFF reactive force field

244th National Meeting (2012)

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