Abstract
This work proposes a combined experimental and molecular modelling approach to clarify the complex substitution effect of aminothiazole as corrosion inhibitor for galvanised steel in saline aqueous environments. Electrochemical results have shown that introducing alkyl residues ameliorates inhibition efficiency to varied degrees. Umbrella sampling simulations supplemented by a newly developed GFN-force-field-based molecular approach reveal that the particular adsorption state renders a hydrophobic environment at the outer surface, where increased alkyl size leads to greater hydrophobicity for corrosion inhibition. Such an effect becomes less prominent with increasing concentration, attributed to the enhanced intermolecular interaction destabilising the adsorption process.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have