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Portal > Offres > Offre UMR5253-GUIMAU-019 - H/F Postdoc Modélisation des performances de séparation de membranes mixtes Polymère/MOF

H/F Postdoc Modelling the gas separation performances of Mixed Matrix Membranes

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Français - Anglais

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General information

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

Missions

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.

Activities

- Development of advanced molecular simulation tools (mostly Molecular Dynamics) to predict the separation performances of Mixed Matrix Membranes for diverse gas mixtures.

Skills

Potential candidates should have a strong expertise in molecular simulations applied to material science and particularly in Molecular Dynamics

Work Context

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

Additional Information

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