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

Abstract

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.

Keywords:

• Glutamatic
• Aspartic
• Inhibition performance
• Computer simulation
• Density functional theory