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Portal > Offres > Offre UMR5253-GUIMAU-018 - H/F Postdoc Prédiction du comportement de MOFs flexibles pour la séparation moléculaire

Computation Prediction of thermodynamics/dynamics molecular separation in flexible MOFs

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Français - Anglais

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General information

Reference : UMR5253-GUIMAU-018
Workplace : MONTPELLIER
Date of publication : Wednesday, May 13, 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

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.

Activities

-Validation of flexible force field to describe the structural behaviour of flexible MOFs upon adsorption
- Prediction of the séparation performances of flexible MOF for diverse mixtures including hexane isomers and alkane/alkene by Monte Carlo and Molecular Dynamics simulations

Skills

- Strong background in molecular simulations (Monte Carlo & Molecular Dynamics- Force Field).

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 adsorption in flexible MOFs

Constraints and risks

No major risks except exposition to computer screen.

Additional Information

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