Understanding the Adsorption Morphologies of Quaternary Ammonium-based Corrosion Inhibitors at Metal-Water Interfaces via Molecular Simulations

摘要

In this work, we perform all-atom molecular dynamics simulations to study the adsorption morphology of alkyldimethylbenzyl ammonium bromides (henceforth referred as q-c molecules). Our simulations reveal that q-c12 molecules (inhibitor molecules with 12 carbon atom long tail) adsorb in an ordered, standing-up orientation on the metal surface, whereas the adsorption of q-c4 molecules (inhibitor molecule with 4 carbon atom long tail) is rather disordered. Our free energy calculations further support that because of an ordered adsorption, a greater number of q-c12 molecules adsorb onto the surface as compared to the q-c4 molecules.