A5013459266- X-ray Diffraction in Crystallography
- Metal-Organic Frameworks: Synthesis and Applications
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- Zeolite Catalysis and Synthesis
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Phase Equilibria and Thermodynamics
- Advanced NMR Techniques and Applications
- Spectroscopy and Quantum Chemical Studies
- Covalent Organic Framework Applications
- Glass properties and applications
- Catalytic Processes in Materials Science
- Lanthanide and Transition Metal Complexes
- Inorganic Fluorides and Related Compounds
- Hydrocarbon exploration and reservoir analysis
- Quantum Dots Synthesis And Properties
- Thermal Expansion and Ionic Conductivity
- Nanopore and Nanochannel Transport Studies
- Boron and Carbon Nanomaterials Research
- Mesoporous Materials and Catalysis
- Enhanced Oil Recovery Techniques
- Luminescence Properties of Advanced Materials
- Catalysis and Oxidation Reactions
- Carbon Dioxide Capture Technologies
Chimie ParisTech
2016-2025
Institut de Recherche de Chimie Paris
2016-2025
Centre National de la Recherche Scientifique
2016-2025
Université Paris Sciences et Lettres
2016-2025
ParisTech
2024
École Normale Supérieure - PSL
2016-2023
École Normale Supérieure
2023
University of Cambridge
2016-2020
Délégation Paris 6
2014-2020
Air Liquide (France)
2016-2020
While the Born elastic stability criteria are well known for cubic crystals, there is some confusion in literature about form they should take lower-symmetry crystal classes. Here we present closed necessary and sufficient conditions all classes, as a concise pedagogical reference to noncubic materials.
We report on the implementation of a tool for analysis second-order elastic stiffness tensors, provided with both an open-source Python module and standalone online application allowing visualization anisotropic mechanical properties. After describing software features, how we compute conventional constants represent them graphically, explain our technical choices implementation. In particular, focus why is used to generate HTML web page embedded Javascript dynamical plots.
Recent years have seen a large increase of the research effort focused on framework materials, including nowadays-ubiquitous metal–organic frameworks but also dense coordination polymers, covalent organic frameworks, and molecular frameworks. With quickly increasing number structures synthesized characterized, one pattern emerging is common occurrence flexibility. More specifically, an important materials are stimuli-responsive: their structure can undergo changes amplitude in response to...
We performed ab initio calculations of the elastic constants five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and square lozenge structures DMOF-1. Tensorial analysis reveal a highly anisotropic behavior, some deformation directions exhibiting very low Young's modulus shear modulus. This anisotropy can reach 400:1 ratio between most rigid weakest directions, in stark contrast with case non-flexible MOFs such as MOF-5 ZIF-8. In addition, we show that display extremely...
The wide-ranging properties of metal organic frameworks (MOFs) rely in many cases on the presence defects within their structures and disorder that is inevitably associated with such defects.
We give here a brief overview of the use machine learning (ML) in our field, for chemists and materials scientists with no experience these techniques. illustrate workflow ML computational studies materials, specific interest prediction properties. present concisely fundamental ideas ML, each stage workflow, we examples possibilities questions to be considered implementing ML-based modeling.
Porosity and surface area analysis play a prominent role in modern materials science. At the heart of this sits Brunauer-Emmett-Teller (BET) theory, which has been remarkably successful contribution to field The BET method was developed 1930s for open surfaces but is now most widely used metric estimation areas micro- mesoporous materials. Despite its widespread use, calculation causes spread reported areas, resulting reproducibility problems both academia industry. To prove this, analysis,...
We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic−inorganic materials. The method is based on analysis experimental adsorption isotherms. It allows determination free energy differences between host structures involved transitions, especially hard to obtain experimentally. discuss case flexible materials and show how few key quantities, such as pore volumes affinities, entirely determine phenomenology adsorption,...
We use periodic DFT calculations to compute the total energy of known zeolitic imidazole frameworks (ZIFs) together with those hypothetical porous ZIFs. show that ZIFs decreases increasing density, in a similar fashion alumino-silicate zeolites, but more complex landscape. The computational evaluation stability is useful search for viable synthesis targets. Our results suggest number hitherto undiscovered nanoporous topologies should be amenable (CAN, ATN) and even most open framework types...
Gas adsorption in pores of flexible metal−organic frameworks (MOF) induces elastic deformation and structural transitions associated with stepwise expansion contraction the material, known as breathing between large pore (lp) narrow (np) phases. We present here a simple yet instructive model for physical mechanism this enigmatic phenomenon considering adsorption-induced stress exerted on material stimulus that triggers transitions. The proposed implies MOFs occur when reaches certain...
The use of the osmotic thermodynamic model, combined with a series methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new light on fascinating phase behavior flexible MIL-53(Al) metal−organic frameworks. A generic temperature-loading diagram been derived; it is shown that breathing effect in MIL-53 very general phenomenon, which should be observed limited temperature range regardless guest molecule. In addition, previously proposed stress...
MOFs come alive: The combination of gas-adsorption experiments at various temperatures with an osmotic thermodynamic model produced a generic temperature–loading phase diagram that displays unexpected re-entrant behavior. breathing effect in the metal–organic framework MIL-53(Al) is predicted to be general and should observed over limited temperature range regardless guest adsorbate. Detailed facts importance specialist readers are published as "Supporting Information". Such documents...
Much attention has recently been focused on soft porous crystals, a fascinating subclass of metal–organic frameworks that behave in remarkable stimuli-responsive fashion, presenting structural changes large amplitude response to guest adsorption, mechanical pressure, or variations temperature. In this Perspective, we summarize the developed thermodynamic and theoretical models for understanding these materials, based concepts adsorption stress osmotic ensemble. We show how provide coherent...
We show here that machine learning is a powerful new tool for predicting the elastic response of zeolites. built our approach relying on geometric features only, which are related to local geometry, structure, and porosity zeolite, predict bulk shear moduli zeolites with an accuracy exceeding force field approaches. The development this model has illustrated clear correlations between characteristic zeolite moduli, providing exceptional insight into mechanics zeolitic frameworks. Finally, we...
We provide the first molecular dynamics study of mechanical instability that is cause pressure-induced amorphization zeolitic imidazolate framework ZIF-8. By measuring elastic constants ZIF-8 up to pressure, we show crystal-to-amorphous transition triggered by under compression, due shear mode softening material. No similar was observed temperature increase, explaining absence temperature-induced in also demonstrate large impact presence adsorbate pores on stability and compressibility...