Modeling of Diffusion in MOFs

Abstract Metal-organic frameworks (MOFs) have emerged as materials of great potential in the fields of gas adsorption, storage, and separation. This has led to a boom in computational studies in order to explore and characterize the properties of the thousands of existing frameworks, with regard to storage/separation ability and transport properties. The large diversity of structures can give rise to different structural phenomena upon the introduction of guest molecules, as well as dictating the behavior of guests within the pore system, leading to some unusual diffusion mechanisms. Molecular dynamics has long provided unique insights into diffusion in porous materials, and force field parameters have been developed and refined for a reliable description of the MOFs. In this chapter we describe the computational tools available and illustrate how they have been deployed over the last 10 years for the prediction and understanding of the diffusion phenomena in this class of hybrid materials.