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.
Background:
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/)
Professor Tina Duren on Edinburgh Research Explorer:
http://www.research.ed.ac.uk/portal/tduren
