“Modelling of the separation performances of MOF-Mixed Matrix Membranes in liquid phase”
Position for 1 or 2 years – Starting Date: Flexible
Keywords: Mixed matrix membranes, Metal-Organic Frameworks, Polymers, separation, liquid phase, Equilibrium and Non -equilibrium Molecular Dynamics
Membranes offer great potential for the separation of most of the mixtures in both liquid and gas phases. Namely, Inorganic-based and organic polymeric membranes have been tested intensively for such targeted applications. The distinct requirements for a membrane in terms of gas permeability and selectivity to be viable for commercial use remain highly challenging. Despite the superior performance of membranes-based on purely crystalline materials like zeolites or MOFs, polymeric membranes dominate the commercial scene thanks to their easy processing and mechanical strength. However there is a need to develop optimized Mixed Matrix Membranes (MMMs) based on highly engineered inorganic/hybrid solids and polymers to combine the best of both worlds (easy manufacturing, high fluxes per unit volume and high selectivity through advanced tailoring) to break the so-called Robeson upper bound between selectivity and permeability that hampers advancements in pure polymeric membranes.
More specifically, we will implement a non-equilibrium Molecular Dynamics simulation scheme applied to atomistic MMM models to perform simulations of concentration-driven membrane permeation processes. This innovative integrated computational approach will be applied to highly engineered adsorbents and state of the art polymers in tandem with a strong interaction with experimentalist groups expert in the field of MMMs to address key challenges of water purification and the selective capture of pollutant organic molecules
Potential candidates should have a strong expertise in molecular simulations applied to material/polymer science.
Contact : Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email :guillaume.maurin1@umontpellier.fr, google scholar: https://scholar.google.fr/citations?hl=fr&user=QNfwyjgAAAAJ&view_op=list_works&sortby=pubdate ; twitter : @gmaurin1
GEFAM 