ReaxFF reactive force field method was used to study the diffusion properties and the cracking reactions of linear hydrocarbons inside zeolites. The MD simulations were performed to evaluate diffusion coefficient of linear alkanes inside two different zeolites, TON and MFI. Due to the one dimensional channel structure, higher diffusion coefficient is observed in the TON zeolite than the MFI zeolite. After validating the transport properties, MD simulations were performed to investigate the monomolecular cracking of alkenes. The simulations indicate that the temperature required for monomolecular cracking of alkenes increases with the decrease in the carbon number. The analysis of MD trajectory shows that secondary carbenium ions are more stable than primary carbenium ions. The primary carbenium ions are either converted into alkoxides or into more stable secondary carbenium ions. The significant fraction of secondary carbenium ions are subsequently broken down into smaller fragments by �-scission reactions.

Molecular dynamics study of hydrocarbon diffusion and hydrocarbon cracking reactions in zeolites

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.