Molecular and process modelling of facilitated transport membranes for carbon capture applications

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In a world powered by combustion engines, CO2 emissions represents a global environmental and technological challenge. Selective membranes for CO2 capture are key pieces to the carbon capture and storage puzzle, but remain out of reach for full-scale industrial applications due to efficiency and price. More mature and better designed membrane materials are essential for bringing this technology to market, in turn requiring a fundamental understanding of the transport processes. Facilitated transport hybrid membranes are a new class of CO2-selective membranes, utilising a combination of conventional membrane technology with substrate-specific active sites enabling enhanced selectivity and diffusion rates. Combining polymeric membrane materials with suitably designed filler particles both improves membrane performance and can reinforce the membrane structurally. These next-generation materials have the potential to make up for some of the current limitations of membrane technology for carbon capture and storage.In this research project, I will (1) develop molecular dynamics simulation models for facilitated transport hybrid membranes, (2) evaluate candidate chemistries and materials for performance in CO2 capture by calculating diffusion properties through Monte Carlo simulation and other computational tools, (3) establish the reaction mechanisms of facilitated transport, looking in particular at partially hydrated systems.The outcome of this research will feed into the larger NANOMEMC2 project, involving academic and commercial partners across Europe. Computational results will be used to guide material design and to improve our fundamental understanding of diffusion phenomena in membrane materials.