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Portal > Offres > Offre UMR5253-GUIMAU-016 - H/F Postdoc Prédiction structurale de MOFs pour des applications dans le domaine de l'adsorption

Crystal structure Prediction of MOFs & Prediction of their adsorption/separation performances

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Français - Anglais

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General information

Reference : UMR5253-GUIMAU-016
Workplace : MONTPELLIER
Date of publication : Friday, May 15, 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

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.

Activities

Structure Prediction of MOFs by an automated assembly of organic and inorganic building blocks using numerical tools
Performance Prediction (adsorption/separation) by Monte Carlo simulations

Skills

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

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 computers

Additional Information

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