Cargando…

Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al)

Soft porous crystals have the ability to undergo large structural transformations upon exposure to external stimuli while maintaining their long-range structural order, and the size of the crystal plays an important role in this flexible behavior. Computational modeling has the potential to unravel...

Descripción completa

Detalles Bibliográficos
Autores principales:	Vandenhaute, Sander, Rogge , Sven M. J., Van Speybroeck, Veronique
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8429608/ https://www.ncbi.nlm.nih.gov/pubmed/34513797 http://dx.doi.org/10.3389/fchem.2021.718920

Ejemplares similares

Computational NMR investigation of mixed-metal (Al,Sc)-MIL-53 and its phase transitions
por: Davis, Zachary H., et al.
Publicado: (2023)

In situ Raman and FTIR spectroscopic study on the formation of the isomers MIL-68(Al) and MIL-53(Al)
por: Embrechts, Heidemarie, et al.
Publicado: (2020)

Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach
por: Hoffman, Alexander E. J., et al.
Publicado: (2018)

Hybrid MIL-101(Cr)@MIL-53(Al) composite for carbon dioxide capture from biogas
por: Taheri, Armin, et al.
Publicado: (2019)

Ni nanocatalysts supported on MIL-53(Al) for DCPD hydrogenation
por: Li, Yanan, et al.
Publicado: (2022)

Sulfadiazine hosted in MIL-53(Al) as a biocide topical delivery system
por: Águila-Rosas, Javier, et al.
Publicado: (2020)

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations
por: Wieme, J., et al.
Publicado: (2016)

Ratio fluorescence detection of tetracycline by a Eu(3+)/NH(2)-MIL-53(Al) composite
por: Chen, Jing, et al.
Publicado: (2021)

Unraveling the molecular mechanism of MIL-53(Al) crystallization
por: Salionov, Daniil, et al.
Publicado: (2022)

A mild and efficient method for the synthesis of pyrroles using MIL-53(Al) as a catalyst under solvent-free sonication
por: Nguyen, Hai Truong, et al.
Publicado: (2019)

Amine-functionalized MIL-53(Al) with embedded ruthenium nanoparticles as a highly efficient catalyst for the hydrolytic dehydrogenation of ammonia borane
por: Zhang, Shuren, et al.
Publicado: (2018)

Colorimetric Detection of Salicylic Acid in Aspirin Using MIL-53(Fe) Nanozyme
por: Liang, Ling, et al.
Publicado: (2020)

New functionalized MIL-53(In) solids: syntheses, characterization, sorption, and structural flexibility
por: Wu, Lei, et al.
Publicado: (2019)

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
por: Rogge, Sven M. J., et al.
Publicado: (2019)

Gram-scale synthesis of MIL-125 nanoparticles and their solution processability
por: Fabrizio, Kevin, et al.
Publicado: (2023)

MIL-53(Al) catalytic synthesis of poly(ethylene terephthalate)
por: WANG, Ji, et al.
Publicado: (2022)

Adsorption of dicamba and MCPA onto MIL-53(Al) metal–organic framework: response surface methodology and artificial neural network model studies
por: Isiyaka, Hamza Ahmad, et al.
Publicado: (2020)

Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
por: Borgmans, Sander, et al.
Publicado: (2023)

Thermal and Guest-Assisted Structural Transition in the NH(2)-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation
por: Boulé, Roald, et al.
Publicado: (2018)

Enhanced Water Purification Performance of Ionic Liquid Impregnated Metal–Organic Framework: Dye Removal by [BMIM][PF(6)]/MIL-53(Al) Composite
por: Kavak, Safiyye, et al.
Publicado: (2021)

MIL-53 and its OH-bonded variants for bio-polyol adsorption from aqueous solution
por: Cao, Na, et al.
Publicado: (2022)

Interfacial study of clathrates confined in reversed silica pores
por: Mileo, Paulo G. M., et al.
Publicado: (2021)

A machine learning-based nano-photocatalyst module for accelerating the design of Bi(2)WO(6)/MIL-53(Al) nanocomposites with enhanced photocatalytic activity
por: Zhai, Xiuyun, et al.
Publicado: (2023)

In Search of the Reason for the Breathing Effect of MIL53 Metal-Organic Framework: An ab Initio Multiconfigurational Study
por: Weser, Oskar, et al.
Publicado: (2017)

Optimization of the adsorption and removal of Sb(iii) by MIL-53(Fe)/GO using response surface methodology
por: Yang, Xiuzhen, et al.
Publicado: (2022)

Removal of anthracene in water by MIL-88(Fe), NH(2)-MIL-88(Fe), and mixed-MIL-88(Fe) metal–organic frameworks
por: Zango, Zakariyya Uba, et al.
Publicado: (2019)

Unraveling reaction networks behind the catalytic oxidation of methane with H(2)O(2) over a mixed-metal MIL-53(Al,Fe) MOF catalyst
por: Szécsényi, Ágnes, et al.
Publicado: (2018)

Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal–organic framework
por: Thom, Alexander J. R., et al.
Publicado: (2023)

Effective photocatalytic degradation of amoxicillin using MIL-53(Al)/ZnO composite
por: Fawzy, Asmaa, et al.
Publicado: (2022)

A novel route to size-controlled MIL-53(Fe) metal–organic frameworks for combined chemodynamic therapy and chemotherapy for cancer
por: Li, Anxia, et al.
Publicado: (2021)

Role of MIL-53(Fe)/hydrated–dehydrated MOF catalyst for electrochemical hydrogen evolution reaction (HER) in alkaline medium and photocatalysis
por: Nivetha, Ravi, et al.
Publicado: (2019)

Conducting polymer-coated MIL-101/S composite with scale-like shell structure for improving Li–S batteries
por: Jin, Wen-Wu., et al.
Publicado: (2018)

Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations
por: Demuynck, Ruben, et al.
Publicado: (2017)

Caffeine Encapsulation in Metal Organic Framework MIL-53(Al) at Pilot Plant Scale for Preparation of Polyamide Textile Fibers with Cosmetic Properties
por: Zornoza, Beatriz, et al.
Publicado: (2022)

Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks
por: Rogge, Sven M. J., et al.
Publicado: (2017)

Phosphomolybdic acid hydrate encapsulated in MIL-53 (Fe): a novel heterogeneous heteropoly acid catalyst for ultrasound-assisted regioselective nitration of phenols
por: Nikseresht, Ahmad, et al.
Publicado: (2022)

Product selectivity and mass transport in levulinic acid transfer hydrogenation by monolithic MIL-100, MIL-88B and ZIF-8@Pd MOFs
por: McIntyre, Sean R., et al.
Publicado: (2023)

Boosting CO(2) adsorption and selectivity in metal–organic frameworks of MIL-96(Al) via second metal Ca coordination
por: Abid, Hussein Rasool, et al.
Publicado: (2020)

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks
por: Demuynck, Ruben, et al.
Publicado: (2018)

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles
por: Vanpoucke, Danny E P, et al.
Publicado: (2014)

Cannot write session to /tmp/vufind_sessions/sess_lpuj5jldpjhlccjjfmfvtrphe9