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Postdoc position Computation Prediction of therm ... (No replies)
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Open Postdoctoral Position
“Computation Prediction of thermodynamics/dynamics molecular separation in flexible MOFs”
Position for 1 or 2 years - Starting Date: To be discussed
Keywords: Flexible Metal Organic Frameworks, Grand Canonical Monte Carlo, Molecular Dynamics, gas adsorption/separation.
One fascinating property of many porous Metal-Organic Frameworks (MOFs) is their stimulus-induced flexibility, a unique feature in the field of nanoporous adsorbents with respect to other reference materials such as active carbons and zeolites. Guest-induced pore size/shape modulation of this class of porous solids (breathing, ligand flip, pore gating…) has revealed unexpected adsorption/separation phenomena pointing towards new horizons for adsorption-based technologies. This synergistic combination of pore architecture and adsorption properties provides a unique opportunity to develop new concepts to optimize current separation-based processes with controlled molecular sieving, gate opening and entropy-driven phenomena. The joint position aims to implement appropriate flexible flexible in Molecular Dynamics and Hybrid Osmotic Monte Carlo (HOMC) approaches for a series of flexible MOFs to model their separation performances with respect to gas mixtures of high importance including a series of hexane isomers and propane/propylene. The consideration of additional stimuli such as mechanical pressure or electrical field will be also considered in some cases. These simulations will be directly compared to the experimental data collected by our collaborators and (ii) to gain microscopic insight into the synergistic interplay between the dynamics of the MOFs framework and the confinement of the guest molecules at the origin of the adsorption/separation processes.
Potential candidate should have a background in forcefield-based simulations including Grand Canonical Monte Carlo or/and Molecular Dynamics.
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