Institut Charles Gerhardt

The Institut Charles Gerhardt Montpellier (UMR5253) was created in January 2007. It is composed of 9 groups, whose research activities fall into three areas: (i) from molecules to materials: molecular, macromolecular, and supramolecular chemistry, self-organization, nanostructuraton, hybrid and nano-materials, (ii) advanced materials: materials for energy, environment, sustainable development and health, and (iii) molecular modelling: structure, properties, and reactivity. Our group (Dynamics & Adsorption in Materials with Porosity -DAMP-) aims at getting insights into the mechanisms involved in the adsorption and in the dynamics of ions and molecules confined in porous materials using a subtle combination of advanced experimental and modelling approaches. From a modelling standpoint that will be our contribution in this project, our main expertise concerns the sorption and diffusion of various gases in nanoporous materials including zeolites and MOFs systems. To that purpose, the originality and strength of our group consists of combining both quantum chemistry (Density Functional Theory) and force field based approaches (Monte Carlo and Molecular Dynamics) in order to screen the thermodynamics and dynamics properties of such porous solids. Our current research on MOF materials has been devoted to (i) the prediction of their adsorption/separation and diffusion performances for single gases (H2, CO2, H2S and alkanes) and their mixtures and (ii) the understanding of the structural breathing behavior upon chemical, thermal and mechanical stimuli. This computational effort has been most often closely intertwined with the experimental work issued from our collaborations with all the other CNRS partners, UMONS and USTAN involved in this consortium. Research facilities including a cluster linux with 500 processors for computation, an access to high performance national facilities (more than 1 million of CPU time/year to the CINES), program development and advanced codes will be dedicated to this modelling effort.