Postdoc Computational exploration of the gas separation performances of MOFs and their related membranes, University of Montpellier, France

“Computational exploration of the gas separation performances of MOFs and their related membranes”

Position for 1 or 2 years - Starting Date: To be discussed

Keywords:  Metal-Organic Frameworks, Polymers, Mixed Matrix Membranes, Gas Permeability, Gas mixture selectivity, Molecular Dynamics/Monte Carlo

Membranes offer great potential for the separation of most of the gas mixtures mentioned above. 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.

The objectives of this computational work are to (i) identify the best MOFs candidates for propylene/propane and ethylene/ethane separation, (ii) to further combine them with an appropriate set of polymers to define optimum MOF/polymer membranes with high compatibility between the two constitutive components and (iii) to assess the permeability and selectivity performances of the corresponding membranes. This will be performed by combining quantum and force field-based simulations (Monte Carlo and equilibrium/non-equilibrium Molecular Dynamics approaches omputational approach we aim to apply to MOF/polymer MMMs will be performed in tandem with a strong interactions with several groups world leaders in the field of MMMs.

Potential candidates should have a strong expertise in molecular simulations applied to material science and ideally to polymers.  

Contact : Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email :guillaume.maurin1@umontpellier.fr, list of publications of the group: https://scholar.google.fr/citations?user=QNfwyjgAAAAJ&hl=fr