Open Postdoctoral Position

“Crystal structure Prediction of MOFs for molecular adsorption/separation”

Position for 1 or 2 years - Starting Date: To be discussed

Keywords: Molecular simulations, Metal-Organic Frameworks, Structures, Adsorption & Separation

The crystalline porous hybrid solids known as Metal-Organic Frameworks (MOFs) are the most recent class of porous solids. These materials are constructed of inorganic subunits (almost all the plausible di- tri- and tetravalent metals present in the periodic table) which are linked together through organic polycomplexing moieties (carboxylates, azolates, imidazolates, phosphonates, catecholates…). This offers an unprecedented structural and chemical diversity leading to thousands of architectures reported so far and many more to be discovered. The complexity of some of their architectures also calls for a continuous interplay between experimental and modelling approaches integrating advanced characterization and computational tools fully intertwined during all stages of the structure determination. Modelling tools.

We developed over the last few years diverse modeling approaches/tools involving energy minimization techniques at the force field (interatomic potential) and/or electronic (quantum) levels in tandem with X-ray diffraction to solve the crystal structure or to discover novel porous MOFs that have been found of great importance for diverse applications including water-adsorption based heat pump, selective capture of toxic molecules among others. Our objective is to extend this strategy to guide the experimentalist towards the design of novel MOFs for adsorption/separation related applications including water adsorption, selective capture of Volatile Organic Compounds, CO₂ capture and C3 separations. A special attention will be paid to anticipate the possible Zeolitic-MOFs (ZMOFs) that can be created based on the topology of the existing Zeolites prior to predict their performances for the applications mentioned above. Throughout the project, we will maintain a close dialogue with experts in the preparation of novel materials and the characterization of their adsorption/separation performances throughout diverse bi-lateral collaborations and EU-collaborative projects the group is involved.

Potential candidates should have a strong expertise in molecular simulations applied to material science.

Contact : Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email :[email protected], tel +33 4 67 14 33 07, website : https://www.icgm.fr/damp-production-scientifique/publications