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An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals

Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and th...

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Main Authors: Haris, Nur Izzah Nabilah, Sobri, Shafreeza, Yusof, Yus Aniza, Kassim, Nur Kartinee
Format: Article
Published: Multidisciplinary Digital Publishing Institute 2021
Online Access:http://psasir.upm.edu.my/id/eprint/95880/
https://www.mdpi.com/2075-4701/11/1/46
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spelling my.upm.eprints.958802023-03-23T03:41:28Z http://psasir.upm.edu.my/id/eprint/95880/ An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals Haris, Nur Izzah Nabilah Sobri, Shafreeza Yusof, Yus Aniza Kassim, Nur Kartinee Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies. Multidisciplinary Digital Publishing Institute 2021 Article PeerReviewed Haris, Nur Izzah Nabilah and Sobri, Shafreeza and Yusof, Yus Aniza and Kassim, Nur Kartinee (2021) An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals. Metals, 11 (1). art. no. 46. pp. 1-22. ISSN 2075-4701 https://www.mdpi.com/2075-4701/11/1/46 10.3390/met11010046
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
description Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies.
format Article
author Haris, Nur Izzah Nabilah
Sobri, Shafreeza
Yusof, Yus Aniza
Kassim, Nur Kartinee
spellingShingle Haris, Nur Izzah Nabilah
Sobri, Shafreeza
Yusof, Yus Aniza
Kassim, Nur Kartinee
An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
author_facet Haris, Nur Izzah Nabilah
Sobri, Shafreeza
Yusof, Yus Aniza
Kassim, Nur Kartinee
author_sort Haris, Nur Izzah Nabilah
title An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
title_short An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
title_full An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
title_fullStr An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
title_full_unstemmed An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
title_sort overview of molecular dynamic simulation for corrosion inhibition of ferrous metals
publisher Multidisciplinary Digital Publishing Institute
publishDate 2021
url http://psasir.upm.edu.my/id/eprint/95880/
https://www.mdpi.com/2075-4701/11/1/46
_version_ 1761620396216418304
score 13.211869

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