Missions

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 reach high gas mixture selectivity and permeability and ultrahigh water permeability combined with high salt rejection.
The objective of this work is to construct atomistic models of MOFs/Polymers and Artificial Water-Channel Polymers using a combination of quantum and force field-based simulations that will be further integrated into a force field-based Molecular Dynamics (MD) approaches to assess the permeability and selectivity performances of the corresponding membranes for CO2/CH4, C3H6/C3H8 separation as well as water desalination. More specifically, we will implement a non-equilibrium MD simulation scheme to perform simulations of concentration-driven membrane permeation processes. This innovative integrated computational approach we aim to develop will be performed in tandem with a strong interaction with several experimentalist groups expert in the field of MMMs.

Activités

Equilibrium and Non equilibrium Molecular Dynamics applied to predict the separation performance of MMMs for the targeted applications

Compétences

Expert in Molecular Dynamics applied to materials and/or membranes

Contexte de travail

Computational work Travaux de modélisation en interactions fortes avec différents groupes expérimentateurs experts dans le domaine des MMMs

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Contraintes et risques

No risks identified

Informations complémentaires

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