Adsorption and diffusion for separation and sensing applications

In this research line, we develop, implement and apply computational methodologies for the accurate modelling of adsorption and diffusion of multicomponent mixtures in nanoporous materials at realistic conditions. Using such approach in collaboration with experimental partners, we envision an application-oriented design of new sustainable materials for industrially relevant processes such as carbon capture, purification of natural gas, olefin/paraffin separation of C2/C3 chemicals, selective sensing of volatile organic compounds in the atmosphere, …

This model development ranges from computational models for the inter- and intramolecular interactions on the atomic scale, over advanced techniques to adequately sample the phase space of relevant molecular degrees of freedom and extract the associated free energy, to thermodynamic models to unravel the impact of these interactions on the macroscopic behaviour at realistic thermodynamic conditions. Within this context, we can identify following topics within this research line:

• Ab initio estimation of Henry coefficients for adsorption in the low pressure regime
• accurate calculation of full adsorption isotherm for multi-component adsorption
• construction of free energy profiles of diffusion, investigating of the impact of thermodynamic conditions (loading, temperature, …) and decomposition into enthalpy and entropy
• application of transitions state theory for diffusion constants of multicomponent mixtures
• efficient sampling of free energy of adsorption and diffusion using classical density functional theory
• computing the impact of adsorbed components on optical properties of nanoporous materials for sensing applications
• …