Chapter 4: Modelling Sorption and Diffusion Behaviour in Porous Solids

This chapter describes the current challenges and opportunities in accurate modelling of the adsorption and diffusion behaviour in porous materials. It includes an overview of computational approaches to topological analysis and the basic principles of enhanced sampling techniques, molecular dynamics and grand canonical Monte Carlo methods. Transport properties of gases and flexibility of host structures are discussed in detail. The application areas are focused on specific examples of hydrogen and biogas storage as well as high throughput screenings of porous membranes for gas separation and selectivity.