Design of alkyl-substituted aminothiazoles to optimise corrosion inhibition for galvanised steel: A combined experimental and molecular modelling approach

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.