A simulation study of alkanes in Linde Type A zeolites

Monte Carlo simulations were performed to study the adsorption and diffusion of small hydrocarbons in Linde Type A zeolites as a function of their calcium/sodium ratio. The diffusion studies were focused on methane whereas the adsorption simulations were performed from methane up to pentane. The results obtained showed that an increase in the number of cations in the structure (exchange of univalent sodium ions by divalent calcium ions) led to an increase in the adsorption of linear alkanes at low and medium pressure, but caused a decrease in adsorption at the highest pressures. An increase in the amount of cations favours molecular attraction and hence results in lower mobility. At higher cation loading the ions block the windows interconnecting the LTA cages, leading to a further decrease in diffusion. Methane self-diffusion coefficients obtained from our simulations were twice as high for the Linde Type 5A zeolite as for the Linde Type 4A zeolite. These results are consistent with previous experimental studies and provide a molecular picture of the influence of the zeolite type, the amount of cations contained and their location in the structure.