Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study.

ABSTRACT: 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 under the canonical (NVT) ensemble. The single-molecule adsorption simulation shows that the hydroxyl group plays a more important role in the whole progress than the ethyl group. Besides, decomposition of hydroxyl groups was also observed during multimolecule adsorption processes. Simulations of adsorption processes of Al slab by ethanol molecules at different temperatures and pressures (controlled by the number of ethanol molecules) was also performed. System energy and radial distribution fun

SUBMITTER: Liu P 

PROVIDER: S-EPMC6366213 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature