Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

I. B. Obot; Z. M. Gasem

doi:10.1016/j.corsci.2014.03.008

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

I. B. Obot^*
, Z. M. Gasem

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

351 Scopus citations

Abstract

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 E_HOMO, E_LUMO, the energy gap (E_LUMO-E_HOMO), 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.

Original language	English
Pages (from-to)	359-366
Number of pages	8
Journal	Corrosion Science
Volume	83
DOIs	https://doi.org/10.1016/j.corsci.2014.03.008
State	Published - Jun 2014

Keywords

A. Alloy
B. Modelling studies
C. Acid inhibition

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
General Materials Science

Access to Document

10.1016/j.corsci.2014.03.008

Highly Cited Paper Award 2024
Obot, I. (Recipient) & Gasem, Z. (Recipient), 2024
Prize

Cite this

@article{adc084e81584447099c098fc8f4da2be,

title = "Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives",

abstract = "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.",

keywords = "A. Alloy, B. Modelling studies, C. Acid inhibition",

author = "Obot, \{I. B.\} and Gasem, \{Z. M.\}",

year = "2014",

month = jun,

doi = "10.1016/j.corsci.2014.03.008",

language = "English",

volume = "83",

pages = "359--366",

journal = "Corrosion Science",

issn = "0010-938X",

publisher = "Elsevier Ltd.",

}

TY - JOUR

T1 - Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

AU - Obot, I. B.

AU - Gasem, Z. M.

PY - 2014/6

Y1 - 2014/6

N2 - 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.

AB - 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.

KW - A. Alloy

KW - B. Modelling studies

KW - C. Acid inhibition

UR - https://www.scopus.com/pages/publications/84897107307

U2 - 10.1016/j.corsci.2014.03.008

DO - 10.1016/j.corsci.2014.03.008

M3 - Article

AN - SCOPUS:84897107307

SN - 0010-938X

VL - 83

SP - 359

EP - 366

JO - Corrosion Science

JF - Corrosion Science

ER -

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Fingerprint

Prizes

Highly Cited Paper Award 2024

Cite this