Tina Düren: Nanoporous solids
From Billy Rosendale on October 4th, 2016
In this video Tina describes how her team use molecular simulation to
understand adsorption and diffusion in nanoporous solids. The molecular
level insight we gain complements experimental techniques and helps to
develop better materials for gas storage and separations.
Nanoporous materials, i.e. solids with pores of ~0.5 – 5 nm (corresponding to a few molecular diameters in width), are widely used in the chemical industry for the separation of gases and liquids, catalysis and gas storage. The performance of these materials depends strongly on their molecular-level properties such as their surface area, pore size and shape as well as their chemical functionalisation.
We use computer simulation to gain molecular-level insight into adsorption and diffusion phenomena in nanoporous solids such as metal-organic frameworks, zeolites and mesoporous oxides. Using molecular simulation we can predict macroscopic adsorption properties such as the uptake of a gas or the mixture selectivity (a measure of how well a solid discriminates between different components in a mixture). More importantly, we also get a detailed picture on the molecular scale which is not easily accessible with experimental methods.
Molecular simulation helps us to understand the fundamentals and to asses which molecular-level properties are responsible for the performance of a porous solid. This insight is invaluable for finding promising materials for a particular application and ultimately can help to develop better materials. Molecular simulation also works hand-in-hand with experiments to characterise porous materials and to understand what is going on. Our work involves close collaboration with material chemists synthesising porous materials as well as scientists and engineers interested in their application.
Find out more:
Professor Tine Duren, School of Engineering profile: http://www.eng.ed.ac.uk/about/people/prof-tina-duren (Prof Duren has since moved to the University of Bath: http://www.bath.ac.uk/chem-eng/people/duren/)