Recent Progress in Molecular Modeling of Adsorption and Hysteresis in Mesoporous Materials

We review some recent progress in molecular modeling of the behavior of fluids confined in mesoporous materials. We address three issues. The first is the applicability of the grand canonical ensemble for studying adsorption and hysteresis in porous materials. Next we discuss models of complex pore structure and how these can be coarse grained using a lattice model. Then we consider the question of how hysteresis is related to a vapor-liquid phase transition for disordered mesoporous materials. In concluding we assess the prospects of developing a unified description of adsorption and hysteresis valid over the range of mesoporous materials.