New adsorbents for natural gas storage

The project lies at the interface between chemical engineering and physical chemistry, and focuses in the use of porous MOFs, one of the most exciting developments in recent porous materials science, for gas storage under the activities of Shell. The approach is based in the use of high-throughput grand canonical Monte Carlo (GCMC) molecular simulations to screen a series of MOF candidates and identify the structure-property relations for the given application. The identification of optimal materials will allow us to proceed with the experimental synthesis, characterisation and performance analysis. The principal question for this project is: How do the different building blocks and topologies influence the adsorption performance? Key questions include: What are the most appropriate structures, pore shapes and windows sizes for these applications? Are these materials stable enough?