Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-4-nitrobenzenesulfonamide (FMPPNBS), (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-3-methoxybenzenesulfonamide (FMPPMBS) on the corrosion of iron were investigated by performing quantum chemical calculations and molecular dynamics simulations. Global reactivity parameters such as E-HOMO, E-LUMO, HOMO-LUMO energy gap (Delta E), chemical hardness, softness, electronegativity, proton affinity, electrophilicity and nucleophilicity have been calculated and discussed. The adsorption behaviors of these piperidine derivatives on Fe(110), Fe(100) and Fe(111) surfaces were investigated using molecular dynamics simulation. The binding energies on metal surface of studied compounds followed the order: FMPPDBS > FMPPMBS> FMPPNBS and this ranking obtained is consistent with the experimental data. (C) 2016 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.