Molecular dynamics study of sorbate diffusion in a simple porous membrane containing microporous nanocrystals and mesopores

Molecular dynamics (MD) simulations are carried out to investigate the interplay of diffusion of molecules in small single crystals and the surrounding mesopores. The results indicate that mesopores in membranes could be used to increase the overall flux through the membrane under the conditions when almost all guest molecules diffuse in the zeolite at least part of the time. This is of interest for understanding and optimization of the performance of mixed matrix membranes.