Search Results - "Fuchs, Alain H."

Interplay between defects, disorder and flexibility in metal-organic frameworks by Bennett, Thomas D., Cheetham, Anthony K., Fuchs, Alain H., Coudert, François-Xavier

“…Although metal–organic frameworks are often seen as rigid crystalline structures, there is growing evidence that large-scale flexibility, the presence of…”
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Anisotropic elastic properties of flexible metal-organic frameworks: how soft are soft porous crystals? by Ortiz, Aurélie U, Boutin, Anne, Fuchs, Alain H, Coudert, François-Xavier

“…We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks (MOFs): MIL-53(Al), MIL-53(Ga), MIL-47, and the square…”
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Adsorption Deformation and Structural Transitions in Metal–Organic Frameworks: From the Unit Cell to the Crystal by Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H, Neimark, Alexander V

“…Much attention has recently been focused on soft porous crystals, a fascinating subclass of metal–organic frameworks that behave in a remarkable…”
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Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic−Inorganic Frameworks by Coudert, François-Xavier, Jeffroy, Marie, Fuchs, Alain H., Boutin, Anne, Mellot-Draznieks, Caroline

“…We provide a general thermodynamic framework for the understanding of guest-induced structural transitions in hybrid organic−inorganic materials. The method is…”
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Stress-Based Model for the Breathing of Metal−Organic Frameworks by Neimark, Alexander V, Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H

“…Gas adsorption in pores of flexible metal−organic frameworks (MOF) induces elastic deformation and structural transitions associated with stepwise expansion…”
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Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening by Ortiz, Aurélie U, Boutin, Anne, Fuchs, Alain H, Coudert, François-Xavier

“…We provide the first molecular dynamics study of the mechanical instability that is the cause of pressure-induced amorphization of zeolitic imidazolate…”
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Breathing Transitions in MIL-53(Al) Metal-Organic Framework Upon Xenon Adsorption by Boutin, Anne, Springuel-Huet, Marie-Anne, Nossov, Andrei, Gédéon, Antoine, Loiseau, Thierry, Volkringer, Christophe, Férey, Gérard, Coudert, François-Xavier, Fuchs, Alain H

“…MOFs come alive: The combination of gas‐adsorption experiments at various temperatures with an osmotic thermodynamic model produced a generic…”
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Structural Transitions in MIL-53 (Cr): View from Outside and Inside by Neimark, Alexander V, Coudert, François-Xavier, Triguero, Carles, Boutin, Anne, Fuchs, Alain H, Beurroies, Isabelle, Denoyel, Renaud

“…We present a unified thermodynamic description of the breathing transitions between large pore (lp) and narrow pore (np) phases of MIL-53 (Cr) observed during…”
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Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal−Organic Frameworks by Coudert, François-Xavier, Mellot-Draznieks, Caroline, Fuchs, Alain H., Boutin, Anne

“…Among the numerous applications of metal−organic frameworks (MOFs), a topical class of nanoporous materials, adsorptive separation is gaining considerable…”
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Thermodynamic Methods and Models to Study Flexible Metal-Organic Frameworks by Coudert, François-Xavier, Boutin, Anne, Jeffroy, Marie, Mellot-Draznieks, Caroline, Fuchs, Alain H.

“…Much attention has recently been focused on a fascinating subclass of metal‐organic frameworks that behave in a remarkable stimuli‐responsive fashion. These…”
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Understanding the Equilibrium Ion Exchange Properties in Faujasite Zeolite from Monte Carlo Simulations by Jeffroy, Marie, Boutin, Anne, Fuchs, Alain H

“…We have adapted a grand ensemble Monte Carlo simulation method to directly compute, for the first time to our knowledge, univalent cation exchange isotherms in…”
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Open questions on water confined in nanoporous materials by Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H.

“…Water adsorption in soft nanoporous materials can trigger large-scale structural transitions and introduce new properties in the confined water phase. Here, we…”
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Mechanism of Breathing Transitions in Metal–Organic Frameworks by Triguero, Carles, Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H, Neimark, Alexander V

“…We present a multiscale physical mechanism and a stochastic model of breathing transitions, which represent adsorption-induced structural transformations…”
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Double Structural Transition in Hybrid Material MIL-53 upon Hydrocarbon Adsorption: The Thermodynamics Behind the Scenes by Coudert, François-Xavier, Mellot-Draznieks, Caroline, Fuchs, Alain H, Boutin, Anne

“…We rationalize the thermodynamics behind the guest-induced structural transitions of hybrid material MIL-53, showing that the existence of a double transition…”
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Temperature-Induced Structural Transitions in the Gallium-Based MIL-53 Metal–Organic Framework by Boutin, Anne, Bousquet, David, Ortiz, Aurélie U, Coudert, François-Xavier, Fuchs, Alain H, Ballandras, Anthony, Weber, Guy, Bezverkhyy, Igor, Bellat, Jean-Pierre, Ortiz, Guillaume, Chaplais, Gérald, Paillaud, Jean-Louis, Marichal, Claire, Nouali, Habiba, Patarin, Joël

“…We report a structural and thermodynamic investigation of the phase behavior of Ga(OH,F)-MIL-53, a gallium-based metal–organic framework (MOF) having the…”
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A thermodynamic description of the adsorption-induced structural transitions in flexible MIL-53 metal-organic framework by Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H.

“…We briefly review the concept of temperature-loading phase diagram that we derived from an osmotic statistical ensemble analysis of the adsorption-induced…”
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Softening upon Adsorption in Microporous Materials: A Counterintuitive Mechanical Response by Mouhat, Félix, Bousquet, David, Boutin, Anne, Bouëssel du Bourg, Lila, Coudert, François-Xavier, Fuchs, Alain H

“…We demonstrate here that microporous materials can exhibit softening upon adsorption of guest molecules, at low to intermediate pore loading, in parallel to…”
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Predicting Mixture Coadsorption in Soft Porous Crystals: Experimental and Theoretical Study of CO2/CH4 in MIL-53(Al) by Ortiz, Aurélie U, Springuel-Huet, Marie-Anne, Coudert, François-Xavier, Fuchs, Alain H, Boutin, Anne

“…We present a synergistic experimental and theoretical study of CO2/CH4 mixture coadsorption in breathing metal–organic framework MIL-53(Al). Mixture adsorption…”
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Understanding adsorption-induced structural transitions in metal-organic frameworks: from the unit cell to the crystal by Triguero, Carles, Coudert, François-Xavier, Boutin, Anne, Fuchs, Alain H, Neimark, Alexander V

“…Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bi-stable…”
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Computational characterization and prediction of metal–organic framework properties by Coudert, François-Xavier, Fuchs, Alain H.

“…[Display omitted] •An introductory review of the computational chemistry methods commonly used in the field of metal–organic frameworks.•Prediction of crystal…”
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