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Simulation of Capture and Release Processes of Hydrogen by β-Hydroquinone Clathrate
[Image: see text] Using molecular simulation techniques, we investigate the storage capabilities of H(2) gas by the clathrate of hydroquinone (HQ). Quantum mechanics calculations have been used to assess structure and interactions at the atomic scale and molecular dynamics to model the HQ clathrate...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical
Society
2018
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644111/ https://www.ncbi.nlm.nih.gov/pubmed/31458440 http://dx.doi.org/10.1021/acsomega.8b01798 |