Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper : a DFT and molecular dynamics study

Wang, Weihua, Li, Zhen, Sun, Qiao, Du, Aijun, Li, Yunling, Wang, Jing, Bi, Siwei, & Li, Ping (2012) Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper : a DFT and molecular dynamics study. Corrosion Science, 61, pp. 101-110.

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Abstract

In this study, the nature of the coupling interactions between copper and uracil as well as its several derivatives has been systematically investigated employing the atoms in molecules (AIM) theory and energy decomposition analyses. The whole interaction process has been investigated through the analyses of the radial distribution functions of the Cu⋯X (X = S and O) contact on the basis of the ab initio molecular dynamics. No direct relationship between the adsorption strengths and inhibition efficiencies of the inhibitors has been observed. Additionally, the possibility of the methyl-substituted dithiouracil species to act as copper corrosion inhibitors has been tested.

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13 citations in Web of Science®

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ID Code: 60112
Item Type: Journal Article
Refereed: Yes
Keywords: Copper, Modelling studies
DOI: 10.1016/j.corsci.2012.04.025
ISSN: 0010938X
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2012 Elsevier Ltd.
Copyright Statement: All rights reserved.
Deposited On: 20 May 2013 22:28
Last Modified: 22 May 2013 03:22

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