Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

• Published in: Corrosion science Vol. 83; pp. 359 - 366
• Main Authors: Obot, I.B., Gasem, Z.M.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.06.2014; Elsevier
• Subjects: A. Alloy; Applied sciences; B. Modelling studies; C. Acid inhibition; Corrosion; Corrosion environments; Corrosion prevention; Exact sciences and technology; Metals. Metallurgy; A. Alloy; C. Acid inhibition; B. Modelling studies; Corrosion; Corrosion protection; Modeling; Corrosion inhibitor
• ISSN: 0010-938X; 1879-0496
• DOI: 10.1016/j.corsci.2014.03.008

Equilibrium adsorption configurations of 2-amino-5-bromopyrazine (ABP) on Fe (110) surface using molecular dynamics (MD) simulations. [Display omitted] •DFT and molecular dynamics studies of pyrazine derivatives used as corrosion inhibitor.•The correlation of inhibition effect and reactivity parameters was discussed.•We model the interactions of some pyrazine derivatives on Fe (110) surface.•Excellent correlation exist between inhibition efficiency and binding energy. The adsorption properties of three pyrazine compounds namely, 2-methylpyrazine (MP), 2-aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), for steel corrosion was investigated by quantum chemical calculation and quenched force-field molecular dynamics simulation. Global reactivity parameters such as EHOMO, ELUMO, the energy gap (ELUMO−EHOMO), dipole moment, have been calculated and discussed. Fukui indices were calculated to describe the local reactive sites of the molecules. The equilibrium adsorption behaviour of these pyrazine molecules on Fe (110) surface was investigated using molecular dynamics simulation. The binding energy followed the order: ABP>AP>MP, which is in agreement with experimental results.