Adsorption and diffusion of light alkanes on nanoporous faujasite catalysts investigated by molecular dynamics simulations

Molecular dynamics simulations were performed for ethane, propane, and n-butane in siliceous faujasite for different numbers of molecules per unit cell (loadings) at 300 K. Both the adsorbed molecules and the zeolite framework were modeled as flexible entities. A new semiempirical analytical potential function for the systems was constructed. From the mean-square displacement of the molecules, self-diffusion coefficients of 18.7 × 10−5, 13.3 × 10−5, and 4.3 × 10−5 cm2/s were calculated for ethane, propane, and n-butane, respectively at a loading of 8 molecules/unit cell. They compare well with experimental values from pulsed-field gradient NMR measurements (10 × 10−5, 9 × 10−5, and 6 × 10−5 cm2/s, respectively). Besides depending on the size of the hydrocarbon, the heats of adsorption and self-diffusion coefficients also strongly depend on the loading of adsorbate molecules. The results suggest that the new intermolecular force field can reasonably describe the adsorption and diffusion behavior of ethane, propane, and n-butane in faujasite zeolite.