Project title: Modelling the sorption of gases into amorphous materials through the SAFT EoS
Supervisors: Amparo Galindo and George Jackson
The term “sorption” refers to the overall uptake of a particular substance by a solid material caused both by the dissolution of the former into the bulk and its adsorption on the surfaces of the material. The sorption of gases like water, methane or more complex organic molecules in amorphous materials is a subject of great interest both theoretically and in the industry due to the fact that most biological materials and plastics are semicrystalline: for example, the sorption of gases can alter the mechanical properties of plastic materials or can play a role in determining texture and odour of natural and artificial fibers.
In this project we aim at developing a model that predicts sorption isotherms of gases into a range of semicrystalline materials; the idea is using the Statistical Associating Fluid Theory (SAFT) equation of state in order to describe the thermodynamic properties of both the gas phase and the (amorphous) solid phase, exploiting the fact that amorphous materials lack the ordered internal structure typical of crystals and as such they “look like” fluids from the perspective of a gas particle. The adsorption of the gas on the surfaces of the material can then be described using (classical) Density Functional Theory (DFT) methods implementing a SAFT free energy functional.