Computational Chemistry Studies on the Adsorption/Corrosion Inhibitive Potential of 2-(2-heptadecyl-4,5-dihydro-1H-imidazol-1-yl) ethan-1-ol on Iron Surface at Different Temperatures

摘要

A computational study on 2-(2-heptadecyl-4,5-dihydro-1H-imidazol-1-yl) ethan-1-ol (HDDH) was carried out to determine the adsorption/corrosion inhibitive potential at the temperatures of 60oC and 80 oC on iron surface using the Material Studio software. For this purpose, Molecular dynamic simulation and quantum chemical calculations were used to calculate different chemical parameters such as the energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), ionization potential (IE), electronegativity (χ), electron affinity (EA), global hardness (η), global softness (σ), number of electron transfer (ΔN), electrophilicity index (ω), dipole moment (m ), energy of deformation (?), van der Waal accessible surface (?), others include interaction energy, binding energy, molecular energy and minimum distance between HDDH and iron surface, to predict the adsorption/corrosion inhibitive potential of HDDH. The results show that HDDH uses the ring part of the molecule to adsorb on the iron surface with the N=C-N region in the ring as its most active site. Both the Molecular Dynamic Simulation and Quantum Chemistry Calculations methods confirms HDDH to adsorb/inhibit better at 60oC with a higher binding energy of 190 Kcal/mol and a lower energy gap of 4.086 eV just to mention a few. The molecule is physically adsorbed on the iron surface.