dc.description.abstract | Many experts working in the field of corrosion work in laboratories experimentally
with long-term procedures and high costs by making changes in the structures
of new corrosion inhibitors or existing inhibitors. Advances in computational
chemistry and computer software in recent years combine corrosion prevention
studies with theoretical chemistry, enabling fast, cheap and highly accurate
research. Researchers working in this field can now predict the electronic, molecular
and adsorption properties of anti-corrosion molecules at the molecular level with
density functional theory (DFT) and Molecular Dynamics Simulation. This section
includes: introduction, corrosion mechanisms, introduction to corrosion inhibitors,
density functional theory (DFT) and corrosion applications, Molecular Dynamics
Simulation, DFT and Molecular Dynamics Simulation applications of the effectiveness
of the selected corrosion inhibitor and results. The theoretical data obtained by
both the DFT approach and the molecular dynamics simulation approach showed
that the corrosion inhibition efficiency order against iron corrosion for the studied
Schiff bases and derivatives can be presented as: DBAMTT> SAMTT> AMTT.
HOMO energy value of DBAMTT has 8,18144, HOMO energy value of SAMTT
has 8,09001, and AMTT has 8,01518 in HF/6–31++G** basis set. | tr |