Postdoctoral Position
“Atomistic exploration of gas separation performances of MOFs and related membranes”
Position for 1 or 2 years – Starting Date: To be discussed
Keywords: Mixed matrix membranes, Metal-Organic Frameworks, Polymers, Gas Permeability, Gas mixture selectivity, Molecular Dynamics
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.
We will first construct atomistic models of such MMMs using a combination of quantum and force field based simulations that will be further integrated into a force field-based grand Canonical Monte Carlo and Molecular Dynamics approaches to assess the permeability and selectivity performances of the corresponding membranes for CO2/CH4, CO2/N2 and O2/H2 mixture separation. More specifically, we will implement a non-equilibrium Molecular Dynamics simulation scheme to perform simulations of concentration-driven membrane permeation processes. This methodology is based on the application of a non-conservative bias force controlling the concentration of species at the inlet and outlet of a membrane. This innovative integrated computational approach we aim to develop and apply to highly engineered adsorbents and state of the art polymers will be performed in tandem with a strong interaction with several groups expert in the field of MMMs.
Potential candidates should have a strong expertise in molecular simulations applied to material science.
Contact : Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France
email :guillaume.maurin1@umontpellier.fr,
https://scholar.google.fr/citations?hl=fr&user=QNfwyjgAAAAJ&view_op=list_works&sortby=pubdate
GEFAM 