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Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds

Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic... Quantum chemical calculations based on density functional theory method were performed on two pyrimidine derivatives which may be used as corrosion inhibitors for austenitic stainless steel. The quantum chemical properties of the two pyrimidine derivatives that are most relevant to their potential action as corrosion inhibitors have been calculated. To explain the inhibition performance of the pyrimidine derivatives, their local reactivities were analyzed through Fukui functions. The binding energies of the inhibitors with the surface of austenitic stainless steels were studied. A model has been suggested to calculate the approximate inhibition efficiencies of the pyrimidine derivatives. All calculations were carried out in both gas and liquid phases. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png International Journal of Industrial Chemistry Springer Journals

Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds

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Publisher
Springer Journals
Copyright
Copyright © 2015 by The Author(s)
Subject
Chemistry; Industrial Chemistry/Chemical Engineering; Polymer Sciences; Nanochemistry; Environmental Chemistry
ISSN
2228-5970
eISSN
2228-5547
DOI
10.1007/s40090-015-0052-x
Publisher site
See Article on Publisher Site

Abstract

Quantum chemical calculations based on density functional theory method were performed on two pyrimidine derivatives which may be used as corrosion inhibitors for austenitic stainless steel. The quantum chemical properties of the two pyrimidine derivatives that are most relevant to their potential action as corrosion inhibitors have been calculated. To explain the inhibition performance of the pyrimidine derivatives, their local reactivities were analyzed through Fukui functions. The binding energies of the inhibitors with the surface of austenitic stainless steels were studied. A model has been suggested to calculate the approximate inhibition efficiencies of the pyrimidine derivatives. All calculations were carried out in both gas and liquid phases.

Journal

International Journal of Industrial ChemistrySpringer Journals

Published: Aug 7, 2015

References