标题：Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies of methionine and valine as corrosion inhibitors on carbon steel in phase change materials (PCMs) solution
作者：Zhang, Zhe; Li, Wenwu; Zhang, Weipeng; Huang, Xiaodong; Ruan, Le; Wu, Ling
作者机构：[Zhang, Zhe; Li, Wenwu; Zhang, Weipeng; Huang, Xiaodong; Ruan, Le] Guilin Univ Technol, Coll Chem & Bioengn, Guangxi Key Lab Electrochem & Magnetochem 更多
通讯作者：Ruan, L;Ruan, Le
通讯作者地址：[Ruan, L]Guilin Univ Technol, Coll Chem & Bioengn, Guangxi Key Lab Electrochem & Magnetochem Funct M, Guilin 541004, Peoples R China.
来源：JOURNAL OF MOLECULAR LIQUIDS
关键词：Carbon steel; EIS; Polarization; Modeling study; Inhibition
摘要：Corrosion inhibition of methionine (Met) and valine (Val) molecules on carbon steel was investigated in phase change materials solution. Electrochemical measurements showed that these inhibitors can protect steel against corrosion, with a maximal protection efficiency up to 96.85% by the molar ratio of Met/Val is 1/1 and the concentration of Met is 0.05 mol.L-1. All inhibitors acted as anode type inhibitors. The analysis result of scanning electron microscope (SEM) showed that the surface morphology of the carbon steel sample immersed in the phase change materials solution in the presence of the Met/Val inhibitor was significantly better than that of the uninhibited sample. The inhibition mechanism was theoretically investigated through the quantum chemical calculation and molecular dynamic simulation, that showed the Methionine and valine molecules could adsorb on Fe (110) surface, N atoms, S atoms, and -COOH group were the main adsorption active sites. Finally, the migration rate of Cl- ions in the film of three corrosion inhibitors (concentration: 0.05 mol.L-1) was studied. (C) 2018 Elsevier B.V. All rights reserved.