Selective gas adsorption and separation in metal–organic frameworks
Adsorptive separation is very important in industry. Generally, the process uses porous solid
materials such as zeolites, activated carbons, or silica gels as adsorbents. With an ever …
materials such as zeolites, activated carbons, or silica gels as adsorbents. With an ever …
[HTML][HTML] Recent advances in computational modeling of MOFs: From molecular simulations to machine learning
The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an
almost boundless number of materials some of which can be a substitute for the traditionally …
almost boundless number of materials some of which can be a substitute for the traditionally …
Commensurate adsorption of hydrocarbons and alcohols in microporous metal organic frameworks
1.1. Background and History Commensurate adsorption is an interesting and important
phenomenon occurring during adsorption processes, where the molecular size and shape …
phenomenon occurring during adsorption processes, where the molecular size and shape …
Nanoconfinement and mass transport in metal–organic frameworks
The ubiquity of metal–organic frameworks in recent scientific literature underscores their
highly versatile nature. MOFs have been developed for use in a wide array of applications …
highly versatile nature. MOFs have been developed for use in a wide array of applications …
Hydrocarbon separations in metal–organic frameworks
New materials capable of separating mixtures of saturated, unsaturated, and aromatic
hydrocarbons can enable more efficient industrial processes and cleaner energy …
hydrocarbons can enable more efficient industrial processes and cleaner energy …
Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling
This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …
Development of computational methodologies for metal–organic frameworks and their application in gas separations
Under the impetus of some breakthrough studies, 1− 6 associated research on metal−
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …
organic frameworks (MOFs) has rapidly developed into one of the highly unique areas in …
Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids
Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where
controlled transport of molecules through the pores plays a crucial role. They are used as …
controlled transport of molecules through the pores plays a crucial role. They are used as …
Can metal–organic framework materials play a useful role in large‐scale carbon dioxide separations?
Metal–organic frameworks (MOFs) are a fascinating class of crystalline nanoporous
materials that can be synthesized with a diverse range of pore dimensions, topologies, and …
materials that can be synthesized with a diverse range of pore dimensions, topologies, and …
Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
J Pérez‐Pellitero, H Amrouche… - … A European Journal, 2010 - Wiley Online Library
Experimental measurements and molecular simulations were conducted for two zeolitic
imidazolate frameworks, ZIF‐8 and ZIF‐76. The transferability of the force field was tested by …
imidazolate frameworks, ZIF‐8 and ZIF‐76. The transferability of the force field was tested by …