Mechanical Control of Pore Architecture to intelligently modulate molecular capture/separation/regeneration – MeaCoPA

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. Such structural changes have been also tuned by a mechanical stimulus. The control of one parameter at a time, either the adsorption or the application of a mechanical constraint acting as an internal and external pressure on the MOFs has only been explored so far. In this context, this project aims to seize opportunities via the mechanical fine-tuning of the pore architectures of flexible MOFs to modulate their gas and/or vapor adsorption properties. This synergistic combination of pore architecture and adsorption properties will be a unique opportunity to develop new concepts to optimize current separation-based processes with controlled molecular sieving, gate opening and entropy-driven phenomena.
The diverse research avenues that will be explored in this project are related to potential highly societally relevant applications in the fields of energy and environment. The proposed concepts are expected to pave the way towards future breakthroughs with respect to the existing technology in particular for carbon dioxide capture, methane storage/delivery, xylene isomers and propane/propylene separation s.
A joint theoretical/experimental approach will be taken where new tools will be designed to tackle this high risk, and potentially high gain project. Development of unprecedented ex-situ and in-situ experimental tools able to (i) probe the high pressure- induced structural response of the MOFs and (ii) collect the adsorption data on MOFs while allowing a strict control of the applied external pressure will be the keystones of the project. This experimental effort will be fully intertwined with computational approaches to anticipate the optimal conditions (gas and/or mechanical pressures) to be used experimentally for an efficient adsorption/separation of the diverse molecules related to the targeted research avenues.
This groundbreaking project calls for fully interwoven activities in synthesis/characterization of high quality MOF samples, advanced high pressure structural/energetic analysis, instrumental development of adsorption methodology and top-of-the-art molecular modelling, during all stages of the creation, testing and validation of the innovative concept we aim to discover. To address these highly challenging objectives, MeaCoPA assembles four-world class and complementary groups working in MOF synthesis/structure (Institut des Matériaux Poreux de Paris-IMAP, Paris), experimental adsorption (MADIREL, Marseille), in situ high-pressure structure characterization (Institut Charles Gerhardt Montpellier–ICGM) and molecular simulation (ICGM and Institut Physique de Rennes-IPR), with ICGM ensuring project coordination. These groups have invested much effort together over the last ten years in developing a virtual lab-like research infrastructure with complementary expertise to achieve breakthroughs in many projects. This gives to this consortium the building blocks required to attack this high-risk exploratory multidisciplinary project with a rupture to current thinking which fits very well within the scope of the challenge of Other Knowledge. The outcomes of this research are expected to attract end-users for a potential transfer into the professional domains related to gas/vapor adsorption/separation.