A5064205867- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- Membrane Separation and Gas Transport
- X-ray Diffraction in Crystallography
- Zeolite Catalysis and Synthesis
- Machine Learning in Materials Science
- Graphene research and applications
- Covalent Organic Framework Applications
- Advanced NMR Techniques and Applications
- Membrane Separation Technologies
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Advanced Battery Materials and Technologies
- Enhanced Oil Recovery Techniques
- Spectroscopy and Quantum Chemical Studies
- Block Copolymer Self-Assembly
- Ionic liquids properties and applications
- Pickering emulsions and particle stabilization
- Lanthanide and Transition Metal Complexes
- Chemical Synthesis and Characterization
- Thermodynamic properties of mixtures
- Organic and Molecular Conductors Research
- Carbon Dioxide Capture Technologies
- Glass properties and applications
- Computational Drug Discovery Methods
PHENIX laboratory
2022-2025
Sorbonne Université
2022-2025
Centre National de la Recherche Scientifique
2016-2025
École Nationale Supérieure de Chimie de Montpellier
2016-2024
Université de Montpellier
2015-2024
Institut Charles Gerhardt Montpellier
2015-2023
École Polytechnique Fédérale de Lausanne
2018-2020
Institut de Chimie
2017-2018
Centre Occitanie-Montpellier
2017
University of Buenos Aires
2012-2015
Conventional separation technologies to separate valuable commodities are energy intensive, consuming 15% of the worldwide energy. Mixed-matrix membranes, combining processable polymers and selective adsorbents, offer potential deploy adsorbent distinct properties into matrix. We report rational design construction a highly efficient, mixed-matrix metal-organic framework membrane based on three interlocked criteria: (i) fluorinated framework, AlFFIVE-1-Ni, as molecular sieve that selectively...
The microscopic interfacial structures for a series of metal–organic frameworks (MOFs)/polymer composites consisting the Zr-based UiO-66 coupled with different polymers are systematically explored by applying computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations.
The current paradigm considers the control of MOF/polymer interface mostly for achieving a good compatibility between two components to ensure fabrication continuous mixed-matrix metal-organic framework (MMMOF) membranes. Here, we unravel that interfacial pore shape nanostructure plays key role an optimum molecular transport. prototypical ultrasmall AlFFIVE-1-Ni MOF was assembled with polymer PIM-1 design composite gradually expanding from entrance region. Concentration gradient–driven...
Abstract The water stable UiO‐66(Zr)‐(CO 2 H) MOF exhibits a superprotonic conductivity of 2.3×10 −3 S cm −1 at 90 °C and 95 % relative humidity. Quasi‐elastic neutron scattering measurements combined with aMS‐EVB3 molecular dynamics simulations were able to probe individually the both confined protons molecules further reveal that proton transport is assisted by formation hydrogen‐bonded network spans from tetrahedral octahedral cages this MOF. This first joint experimental/modeling study...
An innovative computational methodology integrating density functional theory calculations and force field-based molecular dynamics simulations was developed to provide a first microscopic model of the interactions at metal-organic framework (MOF) surface/polymer interface. This applied case composite formed by polymer intrinsic microporosity, PIM-1, zeolitic imidazolate framework, ZIF-8, as system. We found that structure interface is result both chemical affinity between PIM-1 ZIF-8...
Solid-state NMR has been used to study mixed-matrix membranes (MMMs) prepared with a metal-organic framework (MOF, UiO-66) and two different high molecular weight polymers (PEO PVDF). 13C 1H data provide overwhelming evidence that most UiO-66 organic linkers are within 1 nm of PEO, which indicates PEO is homogeneously distributed throughout the MOF. Systematic changes in MOF peak positions line widths, as well dramatic reductions T1ρ relaxation times, observed content increases, when pores...
A study integrating advanced experimental and modeling tools was undertaken to characterize the microstructural interfacial properties of mixed matrix membranes (MMMs) composed zeolitic imidazolate framework ZIF-8 nanoparticles (NPs) two polymers intrinsic microporosity (PIM-1 PIM-EA-TB). Analysis probed both initial ZIF-8/PIM-1 colloidal suspensions final hybrid membranes. By combination dynamic light scattering (DLS) transmission electron microscopy (TEM) analytical imaging techniques with...
Membrane-based separation technologies offer a cost-effective alternative to many energy-intensive gas processes, such as distillation. Mixed matrix membranes (MMMs) composed of polymers and metal–organic frameworks (MOFs) have attracted great deal attention for being promising systems manufacture durable highly selective with high fluxes selectivities. Therefore, understanding transport through these MMMs is significant importance. There has been longstanding speculation that the diffusion...
Abstract Incorporation of defects in metal–organic frameworks (MOFs) offers new opportunities for manipulating their microporosity and functionalities. The so‐called “defect engineering” has great potential to tailor the mass transport properties MOF/polymer mixed matrix membranes (MMMs) challenging separation applications, example, CO 2 capture. This study first investigates impact MOF on membrane resultant MMMs separation. Highly porous defect‐engineered UiO‐66 nanoparticles are...
MOF-based mixed-matrix membranes (MMMs) prepared using standard routes often exhibit poor adhesion between polymers and MOFs. Herein, we report an unprecedented systematic exploration on polymer functionalization as the key to achieving defect-free MMMs. As a case study, explored computationally MMMs based combination of prototypical UiO-66(Zr) MOF with intrinsic porosity-1 (PIM-1) functionalized various groups including amidoxime, tetrazole, N-((2-ethanolamino)ethyl)carboxamide. Distinctly,...
The so-called Graftfast reaction in water and at room temperature (RT) was applied to graft polyethylene glycol (PEG) the surface of microporous zeolitic imidazolate framework ZIF-8 nanoparticles (NPs) using acrylPEG different chain lengths (480 Da 5 kDa). In comparison nonmodified NPs, both chemical colloidal stabilities PEGylated NPs are significantly enhanced water. A series complex fluids by mixing PEG grafted (i.e., PEG-g-ZIF-8) with amounts poly(vinyl alcohol) (PVA) prepared...
Abstract Building blocks with low connectivity and no embedded directionality are prone to polymorphism, as demonstrated by the diversity of 4-connected zeolitic nets (>250). As a result, their deployment for design in reticular isoreticular chemistries remains challenge. However, ability control geometrical peculiarities offers potential deviate from assembly default structures. Here we report face-directed >20 zeolite-like metal–organic frameworks (ZMOFs) using polytopic expanding...
Porous liquids (PLs) are attractive materials because of their capability to combine the intrinsic porosity microporous solids and processability liquids. Most studies focus on synthesis PLs with not only high but also low viscosity by considering transportation in industrial plants. However, a gap exists between solid adsorbents for some practical cases, where liquid characteristics mechanical stability without leakage simultaneously required. Here, we fill this demonstrating new concept...
We have analyzed structural motifs in the Deem database of hypothetical zeolites to investigate whether diversity found this can be well-represented by classical descriptors, such as distances, angles, and ring sizes, or a more general representation atomic structure, furnished smooth overlap position (SOAP) method, is required capture accurately structure-property relations. assessed quality each descriptor machine-learning molar energy volume for framework dataset. that SOAP with cutoff...
Current MOF/polymer mixed matrix membranes (MMMs) design relies on the assumption that it is necessary to avoid interfacial porosity in order achieve high-level gas-separation performances, but this valid all cases, for separation mechanisms? This communication proves not always true by considering NUS-8/PIM-1, a prototypical MMM CO2 capture. Our molecular simulations approach integrating quantum calculations, force field-based Monte Carlo, and equilibrium/non-equilibrium dynamics...
MOF/polymer adhesion in Mixed Matrix Membranes (MMMs) has been mainly enhanced so far via MOF and/or polymer functionalization to strengthen the interactions between two components. This strategy, albeit effective, is generally accompanied by a drop permeability selectivity performance of MMMs. In this contribution, engineering structure defects at surfaces proposed as an effective route create pockets that immobilize part chain, which crucial importance both avoid plasticization issues and...
An atomistic model of the metal-organic framework (MOF) ZIF-8/graphene oxide (GO) interface has been constructed using a combination density functional theory calculations and force-field-based molecular dynamics simulations. Two microscopic models GO were integrating basal plane both edge groups, called GO-OH GO-CO2H, respectively. Analysis MOF/GO site-to-site interactions, surface coverage, conformation/stiffness full characterization interfacial region is provided with special emphasis on...
The UiO–66(Zr)–(CO2H)2 metal–organic framework (MOF) has been recently revealed as a promising proton conducting material under humidification. Here, aMS-EVB3 molecular dynamics simulations are performed to reveal at the level structure, thermodynamics, and of hydrated in three-dimensional (3D)-cages MOF function water loading. It is found that most stable solvation structure corresponds H7O3+ cation transition between this complex Zundel likely governs transport occurring via Grotthuss-type...
Abstract Through IR microimaging the spatially and temporally resolved development of CO 2 concentration in a ZIF‐8@6FDA‐DAM mixed matrix membrane (MMM) was visualized during transient adsorption. By recording evolution concentration, it is observed that molecules propagate from ZIF‐8 filler, which acts as transport “highway”, towards surrounding polymer. A high‐CO ‐concentration layer formed at MOF/polymer interface, becomes more pronounced higher gas pressures. microscopic explanation...
We present a computational multiscale study of metal–organic framework (MOF)/polymer composite combining micro- and mesoscopic resolution, by coupling atomistic coarse grained (CG) force field-based molecular dynamics simulations. As proof concept, we describe the copper paddlewheel-based HKUST-1 MOF/poly(vinyl alcohol) composite. Our newly developed CG model reproduces salient features interface in excellent agreement with allows investigation substantially larger systems. The polymer...
Mixed matrix membranes (MMMs) composed of NUS-8 metal-organic framework (MOF) nanosheets dispersed into a polymer intrinsic microporosity 1 (PIM-1) are known to be promising candidates for CO2/N2 separation because solubility-driven mechanism. In this work, we predict that chemical functionalization the organic linker by CO2-philic function confers an even better performance resulting MMM. Our simulations revealed NUS-8-CO2H/PIM-1 composite exhibits 3-fold increase in selectivity versus...
Abstract The water stable UiO‐66(Zr)‐(CO 2 H) MOF exhibits a superprotonic conductivity of 2.3×10 −3 S cm −1 at 90 °C and 95 % relative humidity. Quasi‐elastic neutron scattering measurements combined with aMS‐EVB3 molecular dynamics simulations were able to probe individually the both confined protons molecules further reveal that proton transport is assisted by formation hydrogen‐bonded network spans from tetrahedral octahedral cages this MOF. This first joint experimental/modeling study...