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

TL;DR: In this paper, the authors discuss synergistic combinations of simulation and experiment to showcase theoretical progress and computational techniques that have been successful in predicting guest diffusion and providing insights, and outline where new fundamental developments and experimental techniques are needed to enable more accurate predictions for complex systems.

TL;DR: The effect of acid concentration and anodization duration on the formation of AAO size and morphology has been studied in this paper, where both pore diameter and oxide layer thickness were examined via SEM images and found that both increased with increasing oxalic concentration and process duration.

TL;DR: It is found that bromine self‐diffusion was almost independent of temperature between 0 and 100°C in contrast to fluorine and chlorine, and Knudsen diffusion appears to have an important role in the adsorption of heavy halogens at higher temperatures.

TL;DR: In this article, the effects of loading, topology, and extra framework ions on SO2 diffusion in zeolites 13X and 5A were investigated using molecular dynamics simulation.

TL;DR: In this paper, the authors investigated the sorption of alkanes in zeolites using calorimetry, gravimetry and in situ infrared spectroscopy, and found that at temperatures below 373 K alkanes are found to sorb localized on the strong Bronsted acid sites (bridging Si−OH−Al groups) of H −MFI, H−MOR, and H−FAU via hydrogen bonding of the dipole induced in the alkane and the hydroxyl group.

TL;DR: In this article, a comparison of the equilibrium data of hydrocarbons adsorbed on highly dealuminated zeolites, (SiO2 adsorbents), reveals a strong influence by the diameters of the pore systems on the thermodynamic parameters.

TL;DR: The experimental data unambiguously show that the intracrystalline mesopores of USY zeolite do not form a connected network, which would allow diffusion through crystals only via Mesopores.

TL;DR: Using single-crystal X-ray techniques, this paper determined the crystal structure of H faujasite (calcined, ammonium-exchanged natural faujaite) using four independent Si(Al)O distances.