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Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics
Using first principles molecular dynamics simulation, we have studied a fluoride anion embedded in a periodically replicated water slab composed of 215 water molecules to mimic both bulk and interfacial solvation. In contrast to some recent experiments, our findings suggest that there are only small...
Tallennettuna:
| Päätekijät: | , , |
|---|---|
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2009
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2765570/ https://ncbi.nlm.nih.gov/pubmed/19173578 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp808735x |
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