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

被引：44

作者：

Wang, Weihua ^{[1
]}

Li, Zhen ^{[2
]}

Sun, Qiao ^{[2
]}

Du, Aijun ^{[2
]}

Li, Yunling ^{[1
]}

Wang, Jing ^{[1
]}

Bi, Siwei ^{[1
]}

Li, Ping ^{[1
]}

机构：

[1] Qufu Normal Univ, Key Lab Life Organ Anal, Sch Chem & Chem Engn, Qufu 273165, Peoples R China

[2] Univ Queensland, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia

来源：

CORROSION SCIENCE | 2012年 / 61卷

关键词：

Copper; Modelling studies; GENERALIZED GRADIENT APPROXIMATION; MILD-STEEL; HYDROGEN-BOND; DERIVATIVES; DENSITY; BENZOTRIAZOLE; PERFORMANCE; COMPLEXES; IMIDAZOLE; ENERGIES;

D O I：

10.1016/j.corsci.2012.04.025

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：101 / 110

页数：10

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