Project title: Molecular thermodynamic models for adsorption
Supervisor: Professor Erich A. Müller
Processes based on the interactions between a fluid phase and a solid are ubiquitous in engineering. Of particular interest is adsorption, defined as the adhesion of molecules from a fluid phase to a solid surface. The theoretical modelling of adsorption has lagged behind to that of the more common bulk fluid description not only because of the added complexity of the heterogeneity involved, but mainly due to the lack of a clear link to the molecular-level phenomena.
The aim of my project is to develop a molecular-based theory of adsorption, starting from the SAFT equation of state. An unique aspect of this work will be the ability to use the same molecular parameters employed in the theory to perform molecular simulations hence allowing the validation of the new theoretical modelling.