Résumé
Computational chemistry has now become an integral component of the adsorption science applied to porous solids. The aim of this chapter is to highlight how modelling tools are valuable not only to assist but also to guide the experimentalists throughout the characterization of the materials and the determination of their adsorption/diffusion properties. Several illustrations are provided on different systems which clearly show that classical molecular modelling (Grand Canonical Monte Carlo and Molecular Dynamics) associated to quantum chemistry constitutes a powerful tool box to predict the adsorption behaviours of a wide range of porous solids and further elucidate the mechanisms at play at the microscopic scale. A large-scale computational strategy is also presented for efficiently screening the adsorption performances of a substantial library of porous solids prior to envisaging a rational analysis of the structure–adsorption property relationships.