Computer simulation and density functional theory study on relationship between structure of amino acid and inhibition performance

被引：11

作者：

Hu, P. ^{[2
]}

Dai, W. ^{[1
]}

机构：

[1] Huangshi Inst Technol, Sch Econ & Management, Huangshi 435003, Peoples R China

[2] Huangshi Inst Technol, Sch Math & Phys, Huangshi 435003, Peoples R China

来源：

MATERIALS RESEARCH INNOVATIONS | 2012年 / 16卷 / 01期

关键词：

Glutamatic; Aspartic; Inhibition performance; Computer simulation; Density functional theory; MOLECULAR-DYNAMICS; MILD-STEEL; CORROSION INHIBITION; COPPER CORROSION; SULFURIC-ACID; ADSORPTION; DERIVATIVES; SURFACES;

D O I：

10.1179/1433075X11Y.0000000010

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The adsorption behaviour of two inhibitiors on Cu(001) surface has been investigated using the molecular dynamics method and density functional theory. The results indicated that inhibition performance of glutamic acid was better than aspartic acid, which agreed well with the experimental results. The two kinds of amino acid molecule can adsorb stably on Cu(001) due to the interaction between polar groups and metal surface. Additionally, the dense inhibitor monolayer was formed through deviation of nonpolar groups from metal surface.

引用

页码：67 / 72

页数：6

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