Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal−Organic Framework Material upon Adsorption of Guest Molecules

2010 ◽  
Vol 114 (14) ◽  
pp. 6496-6502 ◽  
Author(s):  
A. Ghoufi ◽  
G. Maurin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Mixture Model ◽  
Metal Organic Framework ◽  
Porous Metal ◽  
Structural Transitions ◽  
Guest Molecules ◽  
Hybrid Monte Carlo ◽  
Metal Organic ◽  
Phase Mixture

Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

2009 ◽  
Vol 11 (18) ◽  
pp. 3515 ◽  
Author(s):  
Vincent Finsy ◽  
Sofia Calero ◽  
Elena García-Pérez ◽  
Patrick J. Merkling ◽  
Gill Vedts ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Framework ◽  
Adsorption Properties ◽  
Metal Organic ◽  
Low Coverage ◽  
Organic Framework

Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

2014 ◽  
Vol 2 (7) ◽  
pp. 2088-2100 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Adam Hogan ◽  
Keith McLaughlin ◽  
Jonathan L. Belof ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binding Sites ◽  
Inelastic Neutron Scattering ◽  
Metal Organic Framework ◽  
Inelastic Neutron ◽  
Scattering Data ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Grand Canonical

Grand canonical Monte Carlo simulations of H2 sorption were performed in the metal–organic framework rht-MOF-1. The binding sites were revealed by combining simulation and inelastic neutron scattering data.

Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework

AIChE Journal ◽  
2014 ◽  
Vol 60 (6) ◽  
pp. 2324-2334 ◽  
Author(s):  
Zhiwei Qiao ◽  
Ariana Torres-Knoop ◽  
David Dubbeldam ◽  
David Fairen-Jimenez ◽  
Jian Zhou ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Framework ◽  
Chiral Alcohols ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Adaptive Response of a Metal–organic Framework Through Reversible Disorder–disorder Transitions

2020 ◽  
Author(s):  
Sebastian Ehrling ◽  
Emily M. Reynolds ◽  
Volodymyr Bon ◽  
Irena Senkovska ◽  
Tatiana E. Gorelik ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Porous Metal ◽  
Transformation Mechanism ◽  
Guest Molecules ◽  
Closed Loops ◽  
University Of Technology ◽  
Singular Transformation ◽  
Metal Organic ◽  
Local Symmetries ◽  
Organic Framework

A highly porous metal-organic framework (DUT-8(Ni), DUT = Dresden University of Technology) is found to adopt a configurationally-degenerate family of disordered states that respond adaptively to specific guest stimuli. This disorder originates from non-linear carboxylate linkers arranging paddlewheels in closed loops of different local symmetries that in turn propagate as tilings of characteristic complex superstructures. Solvent exchange stimulates the formation of distinct disordered superstructures for specific guest molecules. Electron diffraction by desolvated DUT-8(Ni) nanoparticles demonstrates these superstructures to persist on the nanodomain level. Remarkably, guest exchange stimulates reversible and repeatable switching transitions between distinct disorder states. Deuterium NMR spectroscopy and in situ PXRD studies identify the transformation mechanism as an adaptive singular transformation event.<br>

scholarly journals Adaptive Response of a Metal–organic Framework Through Reversible Disorder–disorder Transitions

2020 ◽  
Author(s):  
Sebastian Ehrling ◽  
Emily M. Reynolds ◽  
Volodymyr Bon ◽  
Irena Senkovska ◽  
Tatiana E. Gorelik ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Porous Metal ◽  
Transformation Mechanism ◽  
Guest Molecules ◽  
Closed Loops ◽  
University Of Technology ◽  
Singular Transformation ◽  
Metal Organic ◽  
Local Symmetries ◽  
Organic Framework

A highly porous metal-organic framework (DUT-8(Ni), DUT = Dresden University of Technology) is found to adopt a configurationally-degenerate family of disordered states that respond adaptively to specific guest stimuli. This disorder originates from non-linear carboxylate linkers arranging paddlewheels in closed loops of different local symmetries that in turn propagate as tilings of characteristic complex superstructures. Solvent exchange stimulates the formation of distinct disordered superstructures for specific guest molecules. Electron diffraction by desolvated DUT-8(Ni) nanoparticles demonstrates these superstructures to persist on the nanodomain level. Remarkably, guest exchange stimulates reversible and repeatable switching transitions between distinct disorder states. Deuterium NMR spectroscopy and in situ PXRD studies identify the transformation mechanism as an adaptive singular transformation event.<br>

Nickel(ii)–azido ferromagnetic chains in a 3D porous metal–organic framework with breathing guest molecules

2008 ◽  
pp. 5556 ◽  
Author(s):  
Bo-Wen Hu ◽  
Jiong-Peng Zhao ◽  
E. C. Sañudo ◽  
Fu-Chen Liu ◽  
Yong-Fei Zeng ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Porous Metal ◽  
Guest Molecules ◽  
Metal Organic ◽  
Organic Framework

Synthesis and Structure of a Clathrated Two-Dimensional Metal-Organic Framework: [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2·H2O (L = Bis(1-pyrazinylethylidene)hydrazine)

2008 ◽  
Vol 73 (1) ◽  
pp. 24-31
Author(s):  
Dayu Wu ◽  
Genhua Wu ◽  
Wei Huang ◽  
Zhuqing Wang
Keyword(s):  
Metal Organic Framework ◽  
Channel Structure ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Square Planar ◽  
Metal Organic ◽  
Aqueous Meoh ◽  
Organic Framework

The compound [Cd(4,4'-bpy)2(H2O)2](ClO4)2·(L)2 was obtained by the reaction of Cd(ClO4)2, bis(1-pyrazinylethylidene)hydrazine (L) and 4,4'-bipyridine in aqueous MeOH. Single-crystal X-ray diffraction has revealed its two-dimensional metal-organic framework. The 2-D layers superpose on each other, giving a channel structure. The square planar grids consist of two pairs of shared edges with Cd(II) ion and a 4,4'-bipyridine molecule each vertex and side, respectively. The square cavity has a dimension of 11.817 × 11.781 Å. Two guest molecules of bis(1-pyrazinylethylidene)hydrazine are clathrated in every hydrophobic host cavity, being further stabilized by π-π stacking and hydrogen bonding. The results suggest that the hydrazine molecules present in the network serve as structure-directing templates in the formation of crystal structures.

Multifunctionality in an Ion-Exchanged Porous Metal–Organic Framework

2021 ◽  
Vol 143 (3) ◽  
pp. 1365-1376
Author(s):  
Sérgio M. F. Vilela ◽  
Jorge A. R. Navarro ◽  
Paula Barbosa ◽  
Ricardo F. Mendes ◽  
Germán Pérez-Sánchez ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Porous Metal ◽  
Metal Organic ◽  
Organic Framework

scholarly journals Metal-Organic Framework-Based Stimuli-Responsive Polymers

2021 ◽  
Vol 5 (4) ◽  
pp. 101
Author(s):  
Menglian Wei ◽  
Yu Wan ◽  
Xueji Zhang
Keyword(s):  
Metal Organic Framework ◽  
Chemical Properties ◽  
Stimuli Responsive ◽  
Guest Molecules ◽  
Stimuli Responsive Polymers ◽  
Responsive Polymers ◽  
Reversible Phase Transition ◽  
Metal Organic ◽  
External Stimuli ◽  
Organic Framework

Metal-organic framework (MOF) based stimuli-responsive polymers (coordination polymers) exhibit reversible phase-transition behavior and demonstrate attractive properties that are capable of altering physical and/or chemical properties upon exposure to external stimuli, including pH, temperature, ions, etc., in a dynamic fashion. Thus, their conformational change can be imitated by the adsorption/desorption of target analytes (guest molecules), temperature or pressure changes, and electromagnetic field manipulation. MOF-based stimuli responsive polymers have received great attention due to their advanced optical properties and variety of applications. Herein, we summarized some recent progress on MOF-based stimuli-responsive polymers (SRPs) classified by physical and chemical responsiveness, including temperature, pressure, electricity, pH, metal ions, gases, alcohol and multi-targets.

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