Dynamic Mean Field Theory to Study Fluid Transport Mechanisms in Mixed Matrix Membranes

Mixed matrix membranes (MMMs) are promising materials for membrane gas separations. The idea of an MMM is to combine excellent separation performance of a filler material (common choices include Metal Organic Frameworks, zeolites, and carbon nanotubes/nanosheets) with the good processability and stability of the continuous phase (which is often a polymer material). Although this idea is very appealing and elegant in principle, practical implementation of MMMs faces a number of challenges related to how the filler phase is distributed within the continuous phase, defects at the interfaces between the two phases and so on. On a fundamental level, the detailed fluid transport mechanisms in a heterogeneous material, such as MMM, remain to be elucidated, and this prevents the development of rational approaches to engineering better MMMs.
The dynamic mean field theory (DMFT) is a statistical mechanical theory. This method provide qualitatively accurate results comparing with atomistic simulations while taking 2-3 orders of magnitude less computational power. The DMFT also preserves the physical transport process making it a suitable tool for studying the fluid transport phenomena in heterogeneous materials.