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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2023
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| 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 |