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

Royal Society Open Science
Pingan LiuMengjun Wang

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 function (RDF) plots were invoked to describe adsorption processes and centro-symmetry parameter (CSP) analysis was adopted to study the surface properties with coating layers. Our results indicate that the whole adsorption process can be divided into two periods and the greater the pressure, the more ethanol molecules diffuse into the Al slab. How raising the temperature helps the adsorption processes is related to the initial number of molecule...Continue Reading

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Sep 6, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Andreas KornherrGerhard Zifferer
Oct 27, 2017·Physical Chemistry Chemical Physics : PCCP·Yingtu LiJian Zhou

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Software Mentioned

REAXC
ReaxFF
NVT
LAMMPS
OVITO
USER
DFT
VMD

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