Modelling MOF membranes

MOF membranes offer an alternative to more energy-intensive processes for separating gases such as carbon dioxide, methane, nitrogen and hydrogen. The technology has generated significant interest because of the range of crystalline structures that can be synthesised, but development of new MOF membranes is still at an early stage.

’Metal-organic framework membranes will be useful for doing large-scale energy-related separations in an efficient way,’ said David Sholl, a professor in the Georgia Tech School of Chemical and Biomolecular Engineering. ’A lot of chemists are interested in developing these metal-organic frameworks and we hope to provide a new approach to designing the membranes.’

Metal-organic framework materials are nanoporous crystals that combine metal-organic complexes with organic linkers to create highly porous frameworks. They offer advantages such as high surface area, porosity, low density and both thermal and mechanical stability - all important for separation membranes.

There are many possible material combinations that could be used in the membranes. By comparing such properties as binding strength and flow rates, the computational modelling could give researchers a way to rapidly identify the materials that will work best in high-volume industrial applications.