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...

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Detalles Bibliográficos
Autores principales: Liu, Pingan, Liu, Junpeng, Wang, Mengjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2019
Materias:
Chemistry
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

Internet

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

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