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Reference : UMR5253-GUIMAU-019
Workplace : MONTPELLIER
Date of publication : Wednesday, May 13, 2020
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 1 September 2020
Proportion of work : Full time
Remuneration : 2500
Desired level of education : PhD
Experience required : Indifferent
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.
- Development of advanced molecular simulation tools (mostly Molecular Dynamics) to predict the separation performances of Mixed Matrix Membranes for diverse gas mixtures.
Potential candidates should have a strong expertise in molecular simulations applied to material science and particularly in Molecular Dynamics
Work performed in the DAMP group https://www.icgm.fr/damp in strong interaction with national and international collaborators expert in the field of synthesis of novel MOFs.
Constraints and risks
No major risks except the exposition to computer screens
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