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Storage and diffusion of CO(2) in covalent organic frameworks—A neural network-based molecular dynamics simulation approach

As a consequence of the accelerated climate change, solutions to capture, store and potentially activate carbon dioxide received increased interest in recent years. Herein, it is demonstrated, that the neural network potential ANI-2x is able to describe nanoporous organic materials at approx. densit...

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Detalles Bibliográficos
Autores principales: Kriesche, Bernhard M., Kronenberg, Laura E., Purtscher , Felix R. S., Hofer, Thomas S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10033539/
https://www.ncbi.nlm.nih.gov/pubmed/36970402
http://dx.doi.org/10.3389/fchem.2023.1100210