Density functional theory and molecular dynamics simulation of the corrosive particle diffusion in pyrimidine and its derivatives films

•Pyrimidine molecules were evaluated as CO2 corrosion inhibitors using DFT and MD simulation.•Molecular dynamics simulation provides information on the interfacial adsorption and the diffusion coefficient of the molecules.•The molecular structure of the pyrimidines affects their adsorption on Fe surface.•Pyrimidines containing carboxylic and thioamide groups gave the best result as potential CO2 corrosion inhibitors theoretically.