Post-doctoral position (M/F) – CDD: Advanced simulation of zeolitic materials for the separation, transport and storage of CH4 and H2

Job offers published on CNRS website

Missions:

The main objective of the project is to develop and optimize multiscale zeolitic materials for the separation, storage and transport of CH4 and H2 under relevant conditions, thanks to an advanced and efficient strategy of characterization, simulation and modelling.

Activities:

The agent will be in charge of a research project focusing on the modelling and simulation of modern zeolitic materials by DFT and/or AIMD calculations, including the potential competitive interactions with the envisaged host species (mainly CH4 and H2 as well as contaminants such as CO, CO2, H2S, …). Accessibility and diffusion studies in complex interconnected structures spanning, if possible, on different pore size scales, are also of particular interest for this project. The theoretical data thus obtained will then serve as a basis and/or confirmation to rationalize and optimize the design of better modern zeolitic materials by reverse engineering for the separation/storage of H2 and CH4 gases as well as other small molecules of interest. The theoretical part of the project will be carried out in close partnership with Dr. M. Badawi (Laboratory of Theoretical Physics and Chemistry, University of Lorraine).