Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal–Organic Frameworks—A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs

2020 ◽  
Vol 124 (37) ◽  
pp. 20203-20212
Author(s):  
Chu Han ◽  
Yuhan Yang ◽  
David S. Sholl
Keyword(s):  
Molecular Dynamics ◽  
Molecular Diffusion ◽  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Small Pore ◽  
Metal Organic

Deterministic role of structural flexibility on catalytic activity of conductive 2D layered metal–organic frameworks

2021 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
Farnaz A. Shakib
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Catalytic Activity ◽  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Classical Molecular Dynamics ◽  
Structural Deformations ◽  
Metal Organic

A combined quantum mechanics and classical molecular dynamics approach is used to unravel the effects of structural deformations and heterogeneity on catalytic activity of 2D π-stacked layered metal–organic frameworks.

Tuning Packing, Structural Flexibility, and Porosity in 2D Metal–Organic Frameworks by Metal Node Choice

2019 ◽  
Vol 72 (10) ◽  
pp. 797 ◽  
Author(s):  
Witold M. Bloch ◽  
Christian J. Doonan ◽  
Christopher J. Sumby
Keyword(s):  
Structural Changes ◽  
Metal Organic Frameworks ◽  
Chemical Properties ◽  
Complete Removal ◽  
Structural Flexibility ◽  
X Ray Diffraction ◽  
Metal Centre ◽  
Metal Organic ◽  
Physical And Chemical ◽  
And Chemical Properties

Understanding the key features that determine structural flexibility in metal–organic frameworks (MOFs) is key to exploiting their dynamic physical and chemical properties. We have previously reported a 2D MOF material, CuL1, comprising five-coordinate metal nodes that displays exceptional CO2/N2 selectively (L1=bis(4-(4-carboxyphenyl)-1H-pyrazolyl)methane). Here we examine the effect of utilising six-coordinate metal centres (CoII and NiII) in the synthesis of isostructural MOFs from L1, namely CoL1 and NiL1. The octahedral geometry of the metal centre within the MOF analogues precludes an ideal eclipse of the 2D layers, resulting in an offset stacking, and in certain cases, the formation of 2-fold interpenetrated analogues β-CoL1 and β-NiL1. We used a combination of thermogravimetric analysis (TGA), and powder and single crystal X-ray diffraction (PXRD and SCXRD) to show that desolvation is accompanied by a structural change for NiL1, and complete removal of the coordinated H2O ligands results in a reduction in long-range order. The offset nature of the 2D layers in combination with the structural changes impedes the adsorption of meaningful quantities of gases (N2, CO2), highlighting the importance of a five-coordinate metal centre in achieving optimal pore accessibility for this family of flexible materials.

scholarly journals Control of structural flexibility of layered-pillared metal-organic frameworks anchored at surfaces

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Suttipong Wannapaiboon ◽  
Andreas Schneemann ◽  
Inke Hante ◽  
Min Tu ◽  
Konstantin Epp ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Metal Organic

Structural flexibility and intrinsic dynamics in the M2(2,6-ndc)2(dabco) (M = Ni, Cu, Co, Zn) metal–organic frameworks

2012 ◽  
Vol 22 (20) ◽  
pp. 10303 ◽  
Author(s):  
Nicole Klein ◽  
Herbert C. Hoffmann ◽  
Amandine Cadiau ◽  
Juergen Getzschmann ◽  
Martin R. Lohe ◽  
...  
Keyword(s):  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Metal Organic

scholarly journals Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes

2019 ◽  
Vol 2 (4) ◽  
pp. 1800177 ◽  
Author(s):  
Sven M. J. Rogge ◽  
Ruben Goeminne ◽  
Ruben Demuynck ◽  
Juan José Gutiérrez‐Sevillano ◽  
Steven Vandenbrande ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Hybrid Monte Carlo ◽  
Metal Organic ◽  
Flexible Metal

scholarly journals Flexibility in Metal–Organic Frameworks: A Basic Understanding

Catalysts ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 512 ◽  
Author(s):  
Noor Aljammal ◽  
Christia Jabbour ◽  
Somboon Chaemchuen ◽  
Tatjána Juzsakova ◽  
Francis Verpoort
Keyword(s):  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Logical Basis ◽  
Research Areas ◽  
Research Activities ◽  
Basic Understanding ◽  
Fundamental Understanding ◽  
Metal Organic ◽  
And Behavior ◽  
External Stimuli

Much has been written about the fundamental aspects of the metal–organic frameworks (MOFs). Still, details concerning the MOFs with structural flexibility are not comprehensively understood. However, a dramatic increase in research activities concerning rigid MOFs over the years has brought deeper levels of understanding for their properties and applications. Nonetheless, robustness and flexibility of such smart frameworks are intriguing for different research areas such as catalysis, adsorption, etc. This manuscript overviews the different aspects of framework flexibility. The review has touched lightly on several ideas and proposals, which have been demonstrated within the selected examples to provide a logical basis to obtain a fundamental understanding of their synthesis and behavior to external stimuli.

Mixed-linker solid solutions of functionalized pillared-layer MOFs – adjusting structural flexibility, gas sorption, and thermal responsiveness

2016 ◽  
Vol 45 (10) ◽  
pp. 4230-4241 ◽  
Author(s):  
Inke Schwedler ◽  
Sebastian Henke ◽  
Michael T. Wharmby ◽  
Sneha R. Bajpe ◽  
Anthony K. Cheetham ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Metal Organic Frameworks ◽  
Structural Flexibility ◽  
Gas Sorption ◽  
Metal Organic ◽  
Thermal Responsiveness

Structural flexibility in pillared-layer metal–organic frameworks can be controlled via the concept of mixed-linker solid solutions.

Simulation of metal–organic framework self-assembly

2015 ◽  
Vol 17 (14) ◽  
pp. 8649-8652 ◽  
Author(s):  
Makoto Yoneya ◽  
Seiji Tsuzuki ◽  
Masaru Aoyagi
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Spontaneous Growth ◽  
Metal Organic ◽  
Initial Placement ◽  
Dynamics Simulations

Spontaneous growth of metal–organic frameworks (MOFs) composed of metal ions and 4,4′-bipyridine ligands was successfully demonstrated by molecular dynamics simulations, starting from a random initial placement of the metals and the ligands.

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