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

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.

Research highlights► MD simulations results of the adsorption of DDA on iron surfaces are strongly related to the simulation conditions. ► DDAH is main adsorption form in strong acidic solution. ► Chloride ions play an important role on the adsorption of DDA in weak acidic solution.