a dft and molecular dynamics study on inhibitory action of three amine derivatives on corrosion of carbon steel

نویسندگان

mohammad hossein ghorbani

maryam dehdab

چکیده

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منابع مشابه

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...

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Molecular 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 research

جلد ۱۱، شماره ۱، صفحات ۷-۲۰

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