Discrete coarse-grained modelling of adsorption and diffusion in host-guest systems

Representing molecular systems above the microscale is a challenging task. The widely-used atomistic methods are very accurate, but at the same time, very limited in terms of efficiency. In this thesis, I report different methodologies to represent adsorption and diffusion occurring in host-guest systems on larger scales, through discrete models. First, I report a data-driven approach for the definition of molecular states based on local atomistic patterns. Second, I propose another method that makes use of the occupancies i.e. local amounts of guest species. Molecular systems are mapped into lattice models equipped with coarse-grained thermodynamics and a local operator, which represents the dynamics. These methods are validated in different ways on several molecular systems, and provide an accurate reproduction of the reference atomistic properties. Moreover, they unveiled interesting physicochemical insights while being strikingly more efficient than their atomistic counterpart.