Molecular dynamics simulation of corrosive particle diffusion in benzimidazole inhibitor films

作者：Zhang, Jun^*; Yu, Weizhao; Yu, Lijun; Yan, Youguo; Qiao, Guimin; Hu, Songqing; Ti, Yang

来源：Corrosion Science, 2011, 53(4): 1331-1336.

DOI：10.1016/j.corsci.2010.12.027

• Modeling studies
• Acid inhibition
• Segregation

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.

• 出版日期2011-4
• 单位中国石油大学（北京）