Results 121 to 130 of about 22,322 (302)

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

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

Symmetry is the Key to the Design of Reticular Frameworks

open access: yesAdvanced Materials, EarlyView.
Computational prediction of the molecular structure of porous materials, particularly reticular framework materials such as MOFs and COFs, remains a significant challenge. Considering the symmetry of the building blocks that form the desired material, and a similarity score with existing experimentally characterized structures, helps identify promising
Andrea Darù   +3 more
wiley   +1 more source

Electromagnetic–Computational Fluid Dynamics Couplings in Tungsten Inert Gas Welding Processes—Development of a New Linearization Procedure for the Joule Production Term

open access: yesApplied Mechanics
The finite volume method (FVM) was used to model a tungsten inert gas (TIG) arc welding process. A two-dimensional axisymmetric model of arc plasma integrating fluid–solid coupling was developed by solving electromagnetic and thermal equations in both ...
Thierry Tchoumi   +2 more
doaj   +1 more source

Retrospective Review on Reticular Materials: Facts and Figures Over the Last 30 Years

open access: yesAdvanced Materials, EarlyView.
To shape the future course of research in reticular materials, this work reflects on the progress over the past 30 years, complemented by input from the community of 228 active researchers through a global, crowdsourced survey: ranging from demographics, how it works, publish and interact, to highlights on both academic and industrial milestones, as ...
Aamod V. Desai   +8 more
wiley   +1 more source

Advancements in Understanding the Physicochemical Properties of Reticular Materials: An In Situ and Operando Spectroscopic Perspective

open access: yesAdvanced Materials, EarlyView.
This review explores how in situ and operando spectroscopic techniques reveal the real‐time behavior of reticular materials, including MOFs and COFs. These methods track material formation and functionalization, structural changes, defect formation, dynamic responses to external triggers, and catalytic processes.
Bettina Baumgartner   +4 more
wiley   +1 more source

Upconversion Nanoparticle‐Covalent Organic Framework Core–shell Particles as Therapeutic Microrobots Trackable With Optoacoustic Imaging

open access: yesAdvanced Materials, EarlyView.
Upconversion nanoparticle‐covalent organic framework core–shell particles provide enhanced contrast for optoacoustic imaging by leveraging the optical absorption of upconversion luminescence within the covalent organic framework matrix. Beyond their role as contrast agents, these particles enable customizable therapeutic agent loading and release, as ...
Dong Wook Kim   +8 more
wiley   +1 more source

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