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...

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Detalles Bibliográficos
Autores principales: Pérez-Rodríguez, Martín, Otero-Fernández, Javier, Comesaña, Antonio, Fernández-Fernández, Ángel M., Piñeiro, Manuel M.
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

Internet

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

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