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Crystal structure determination MOFs & Predi ... (No replies)
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Postdoc Position
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 involving energy minimization techniques at the force field (interatomic potential) and/or electronic (quantum) levels have been deployed in tandem with experimentation including X-ray diffraction and Nuclear Magnetic Resonance measurements to solve the crystal structure of several porous MOFs. In particular, such a computational assisted structure determination strategy is currently indispensable for the structure resolution of complex (large unit cell and low symmetry) and/or poorly crystallized porous MOF solids, which is hardly achieved by the conventional ab initio direct methods applied to powder diffraction.
We recently developed a structure prediction tool based on the concept of Automated Assembly of Secondary Building Units to guide the discovery of MOF materials. This computational strategy has been trained over a series of existing MOFs and further successfully applied in tandem with an experimental effort to produce novel Zr MOFs based on naturally occurring carboxylic acids. Our objective is to extend the development of the software and use it to guide the design of novel MOFs for water adsorption based heat pump and proton conduction applications, two topics that have been intensively considered in our group over the last few years. Throughout the project, we will maintain a close dialogue with experts in the preparation of novel materials and the characterization of their adsorption and proton conduction performances.
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.