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Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study
The adsorption process of ethanol molecules on Al slabs was investigated by molecular dynamic simulations with a ReaxFF force field. The force field used in this paper has been validated by comparing adsorption energy results with quantum mechanical (QM) calculations. All simulations were performed...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6366213/ https://www.ncbi.nlm.nih.gov/pubmed/30800368 http://dx.doi.org/10.1098/rsos.181189 |