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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
The Royal Society
2019-01-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.181189 |