Molecular dynamics simulations of dodecylamine adsorption on iron surfaces in aqueous solution

Abstract Molecular dynamics (MD) simulations have been used to study the adsorption of dodecylamine (DDA) on iron surfaces in aqueous solution in this paper. In strong acidic solution the protonated form of DDA, DDAH, can adsorb on the iron surface preferentially, while in weak acidic solution containing chloride ions the adsorption of DDA and DDAH forms can occur simultaneously. Different results were obtained when different simulation factors were considered. In order to obtain the correct results, a model close to the realistic inhibition system was fabricated.