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 and 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, 61 101-110. doi:10.1016/j.corsci.2012.04.025


Author Wang, Weihua
Li, Zhen
Sun, Qiao
Du, Aijun
Li, Yunling
Wang, Jing
Bi, Siwei
Li, Ping
Title Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study
Journal name Corrosion Science   Check publisher's open access policy
ISSN 0010-938X
Publication date 2012-08
Sub-type Article (original research)
DOI 10.1016/j.corsci.2012.04.025
Volume 61
Start page 101
End page 110
Total pages 10
Place of publication Kidlington, Oxford, United Kingdom
Publisher Pergamon
Collection year 2013
Language eng
Formatted 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.
Keyword Copper
Modelling studies
Transition-state method
Generalized gradient approximation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Fri, 27 Jul 2012, 18:53:03 EST by System User on behalf of Aust Institute for Bioengineering & Nanotechnology