Abstract
Molecular dynamics simulation techniques have been used to study the diffusion of methane, ethane, propane and i-butane into the zeolite ZSM-5. From the trajectories, the mean-square displacements were obtained and the diffusion coefficients determined using Einstein's diffusion equation. The results, when compared to the available experimental data, indicate that the simulations can provide a realistic representation of the microscopic process of diffusion into the zeolite pores.
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de Albuquerque Lins, J.O.M., Nascimento, M.A.C. Molecular Dynamics Studies of Light Hydrocarbons Diffusion in Zeolites. Molecular Engineering 7, 309–316 (1997). https://doi.org/10.1023/A:1008279021220
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DOI: https://doi.org/10.1023/A:1008279021220