Molecular dynamics simulation of corrosive particle diffusion in benzimidazole inhibitor films

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...