A preliminary numerical study conducted in tandem with the Central National d’Etudes Spatiales (CNES)- French Space Agency) revealed that a series of porous MOFs (Metal-Organic Frameworks) can effectively capture representative airborne contaminants in the space domain (toluene and octamethylcyclotetrasiloxane released from plasticizers, glues and pump oils….) that far exceeds the standard adsorbents considered to date, e.g. zeolites and activated carbons. These simulations were validated by experimental adsorption measurements carried out on MOFs powders. This clearly demonstrated the strong potential of MOFs for the capture of contaminants encountered in onboard and satellite systems. It is now essential to extend this successful proof-of-concept by developing an original approach for the shaping of these MOFs of crucial importance to promote their uses in real operating conditions. The challenge here is to identify the best binder to combine with the selected MOFs to ensure an optimal adhesion of the two components into the resulting shaped adsorbent, with the major concern being to maintain the intrinsic performance of the MOFs for the capture of space contaminants from both a thermodynamic and kinetic point of view.    More specifically, to successfully achieve this objective, the work will be divided into two stages: (1) Computational exploration of the adhesion of MOFs and usual binders for optimal shaping of the adsorbents implying the use of quantum (DFT) and classical (Molecular Dynamics) molecular simulations. This modelling stage will enable to identify the binder that presents the best compatibility (adhesion) with the MOFs to ensure the optimal shaping of the adsorbents. (2) Evaluation of the impact of the shaping of MOFs on their contaminant capture properties. For the MOFs/binder systems showing the best adhesion in step 1, Monte Carlo simulations will be carried out to predict their adsorption capacities/affinities towards the contaminants of interest. Molecular Dynamics simulations will be used to predict the diffusion coefficients of the contaminants within the shaped MOFs in order to ensure that the presence of the binder does not lead to adsorption kinetics that are too slow for the intended application. The best predicted MOF/binder systems will be shaped experimentally and experimental adsorption measurements will be carried out to confirm the predictions before considering on-site tests at CNES under operating conditions.

This project is supported by Central National d’Etudes Spatiales (French space Agency). It will offer a great opportunity for the fellow to build a strong network between fundamental and applied research with a strong interplay between molecular modelling and diverse experimental tools. The fellow will be hosted to the research team at Institut Charles Gerhardt Montpellier, France (www.icgm.fr), a worldwide recognized group in the field of numerical simulation applied to MOFs (see https://scholar.google.fr/citations?user=QNfwyjgAAAAJ&hl=fr).

Potential candidate should hold a Master in Chemistry or Physics with a background in theory (Monte Carlo, Molecular Dynamics or quantum calculations).  

Salary: 1550-1650 euros/month net depending on the family situation.

Application: CVs should be sent to Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email : [email protected]. Deadline for application:  Feb 15 2023.