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

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.

Unusual Adsorption Site Behavior in PCN-14 Metal–Organic Framework Predicted from Monte Carlo Simulation

2011 ◽  
Vol 133 (48) ◽  
pp. 19282-19285 ◽  
Author(s):  
Sebastião M. P. Lucena ◽  
Paulo G. M. Mileo ◽  
Pedro F. G. Silvino ◽  
Célio L. Cavalcante
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Metal Organic Framework ◽  
Adsorption Site ◽  
Metal Organic ◽  
Organic Framework

On the breathing effect of a metal–organic framework upon CO2 adsorption: Monte Carlo compared to microcalorimetry experiments

2007 ◽  
pp. 3261 ◽  
Author(s):  
Naseem A. Ramsahye ◽  
Guillaume Maurin ◽  
Sandrine Bourrelly ◽  
Philip L. Llewellyn ◽  
Thierry Loiseau ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Organic Framework

Multifunctional metal–organic framework heterostructures for enhanced cancer therapy

2021 ◽  
Author(s):  
Jintong Liu ◽  
Jing Huang ◽  
Lei Zhang ◽  
Jianping Lei
Keyword(s):  
Cancer Therapy ◽  
General Principle ◽  
Biomedical Applications ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Functional Modulation ◽  
Organic Framework

We review the general principle of the design and functional modulation of nanoscaled MOF heterostructures, and biomedical applications in enhanced therapy.

Magnetic Ordering via Itinerant Ferromagnetism in a Metal-Organic Framework

2020 ◽  
Author(s):  
Jesse Park ◽  
Brianna Collins ◽  
Lucy Darago ◽  
Tomce Runcevski ◽  
Michael Aubrey ◽  
...  
Keyword(s):  
Charge Transport ◽  
Magnetic Order ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Magnetic Ordering ◽  
Double Exchange ◽  
Itinerant Ferromagnetism ◽  
Organic Solids ◽  
Metal Organic ◽  
Organic Framework

<b>Materials that combine magnetic order with other desirable physical attributes offer to revolutionize our energy landscape. Indeed, such materials could find transformative applications in spintronics, quantum sensing, low-density magnets, and gas separations. As a result, efforts to design multifunctional magnetic materials have recently moved beyond traditional solid-state materials to metal–organic solids. Among these, metal–organic frameworks in particular bear structures that offer intrinsic porosity, vast chemical and structural programmability, and tunability of electronic properties. Nevertheless, magnetic order within metal–organic frameworks has generally been limited to low temperatures, owing largely to challenges in creating strong magnetic exchange in extended metal–organic solids. Here, we employ the phenomenon of itinerant ferromagnetism to realize magnetic ordering at <i>T</i><sub>C</sub> = 225 K in a mixed-valence chromium(II/III) triazolate compound, representing the highest ferromagnetic ordering temperature yet observed in a metal–organic framework. The itinerant ferromagnetism is shown to proceed via a double-exchange mechanism, the first such observation in any metal–organic material. Critically, this mechanism results in variable-temperature conductivity with barrierless charge transport below <i>T</i><sub>C</sub> and a large negative magnetoresistance of 23% at 5 K. These observations suggest applications for double-exchange-based coordination solids in the emergent fields of magnetoelectrics and spintronics. Taken together, the insights gleaned from these results are expected to provide a blueprint for the design and synthesis of porous materials with synergistic high-temperature magnetic and charge transport properties. </b>

Solvent-Free Powder Synthesis and MOF-CVD Thin Films of the Mesoporous Metal-Organic Framework MAF-6

2019 ◽  
Author(s):  
Timothée Stassin ◽  
Ivo Stassen ◽  
Joao Marreiros ◽  
Alexander John Cruz ◽  
Rhea Verbeke ◽  
...  
Keyword(s):  
Vapor Phase ◽  
Metal Organic Framework ◽  
Chemical Vapor ◽  
Uptake Capacity ◽  
Powder Synthesis ◽  
Crystalline Films ◽  
Metal Organic ◽  
Mesoporous Metal ◽  
First Time ◽  
Organic Framework

A simple solvent- and catalyst-free method is presented for the synthesis of the mesoporous metal-organic framework (MOF) MAF-6 (RHO-Zn(eIm)2) based on the reaction of ZnO with 2-ethylimidazole vapor at temperatures ≤ 100 °C. By translating this method to a chemical vapor deposition (CVD) protocol, mesoporous crystalline films could be deposited for the first time entirely from the vapor phase. A combination of PALS and Kr physisorption measurements confirmed the porosity of these MOF-CVD films and the size of the MAF-6 supercages (diam. ~2 nm), in close agreement with powder data and calculations. MAF-6 powders and films were further characterized by XRD, TGA, SEM, FTIR, PDF and EXAFS. The exceptional uptake capacity of the mesoporous MAF-6 in comparison to the microporous ZIF-8 is demonstrated by vapor-phase loading of a molecule larger than the ZIF-8 windows.

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