Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks

Abstract

Over approximately the last decade, metal organic framework (MOF) materials have attracted a great deal of attention as a new addition to the classes of nanoporous materials. MOFs, also known as porous coordination polymers (PCPs) or porous coordination networks (PCNs), are hybrid materials composed of single metal ions or polynuclear metal clusters linked by organic ligands through strong coordination bonds. Due to these strong coordination bonds, MOFs are crystallographically well defined structures that can keep their permanent porosity and crystal structure after the removal of the guest species used during synthesis.(Eddaoudi et al., 2000; Li et al., 1999; Rowsell et al., 2005; Yaghi et al., 2003) MOFs typically have low densities (0.2-1 g/cm3), high surface areas (500-4500 m2/g), high porosities and reasonable thermal and mechanical stabilities. This combination of properties has made MOFs interesting materials for a wide range of potential applications, including gas storage, gas separation, catalysis and biomedical applications.(Eddaoudi et al., 2002; Keskin&Kizilel, 2011; Millward&Yaghi, 2005; Mueller et al., 2006; Pan et al., 2004)