In this project, we use computational molecular modelling to investigate the behaviour of nanoporous materials during chemical, biomedical, and physical processes. The focus lies on fundamental model development grounded in thermodynamics and statistical physics to calculate structural, thermodynamic, kinetic, and optical properties. More specifically, we aim to accurately construct and analyse free energy surfaces from molecular simulations and extract thermodynamic and kinetic properties relevant to the (bio)chemical, biomedical, and physical applications of interest. This approach will be applied, among other things, to the characterization of adsorption and diffusion of guest molecules in nanoporous materials with an underlying goal to develop new sustainable materials for applications in the storage, separation, and detection of gases. Finally, new models will be implemented in new software packages, which also constitutes a significant output of this research.