Results 181 to 190 of about 2,950,028 (313)

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications

open access: yesAdvanced Materials, EarlyView.
This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar   +3 more
wiley   +1 more source

A Ship‐in‐a‐Bottle Strategy: Crosslinking Amines and Epoxides inside MOF Pores for Enhanced CO2 Capture Performance

open access: yesAdvanced Materials, EarlyView.
A “ship‐in‐a‐bottle” strategy is used to grow oligomers inside of a MOF by crosslinking alkylamines with epoxides within the pores of Cr‐BDC. When tested in postcombustion carbon capture applications, the composites show excellent performance with high CO2 adsorption capacity, exceptional CO2/N2 selectivity, and enhanced stability over 100 adsorption ...
Jordi Espín   +7 more
wiley   +1 more source

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

open access: yesAdvanced Materials, EarlyView.
Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman   +3 more
wiley   +1 more source

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