| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1470504 | Corrosion Science | 2011 | 6 Pages |
Diffusion of corrosive particles inside inhibitor films consisting of 2-mercaptobenzimidazole (2-SH-BI), 2-aminobenzimidazole (2-NH2-BI), 2-methylbenzimidazole (2-CH3-BI), and benzimidazole (BI) was investigated by molecular dynamics simulation. Diffusion coefficients of various corrosive particles in the films were calculated, following the same order of 2-SH-BI < 2-NH2-BI < 2-CH3-BI < BI. Fractional free volume, interaction between corrosive particles and films, and mobility of films were also investigated to illustrate the microscopic diffusion mechanism. As a result, it can be inferred that the order of inhibition efficiency is 2-SH-BI > 2-NH2-BI > 2-CH3-BI > BI, which is in good accordance with published experimental results.
Research highlights► Inhibition performance was evaluated from hinderance of particle diffusion. ► Fractional free volume and mobility of inhibitor film were investigated. ► Interaction mechanism between corrosive particles and inhibitor film was discussed. ► Theoretical results were verified by reported experimental ones.
