a dft and molecular dynamics study on inhibitory action of three amine derivatives on corrosion of carbon steel
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A DFT and Molecular Dynamics Study on Inhibitory Action of Three Amine Derivatives on Corrosion of Carbon Steel
Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...
متن کاملMolecular Dynamics and Density Functional Theory Study on Corrosion Inhibitory Action of Three Substituted Pyrazine Derivatives on Steel Surface
A theoretical study for three derivatives of pyrazine namely 2-methylpyrazine (MP), 2aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), which are recently used as corrosion inhibitors for steel in 1.0 M H2SO4 medium, was undertaken by Density Functional Theory (DFT) at the B3LYP level. Their properties are most relevant to their potential action as corrosion inhibitor and have been calculate...
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عنوان ژورنال:
journal of applied chemical researchجلد ۱۱، شماره ۱، صفحات ۷-۲۰
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