A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

I Kaabi; T Douadi; D Daoud; S Amamra; S Chafaa

doi:10.4152/pea.2021390504

A New Synthesized Schiff Base as Corrosion Inhibitor for Mild Steel in a HCl Medium: Experimental, Density Functional Theory and Molecular Dynamics Simulation Studies

Portugaliae Electrochimica Acta ◽

10.4152/pea.2021390504 ◽

2021 ◽

Vol 39 (5) ◽

pp. 349-379

Author(s):

I Kaabi ◽

T Douadi ◽

D Daoud ◽

S Amamra ◽

S Chafaa

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Schiff Base ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study

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Sourav Kr. Saha ◽

Naresh Chandra Murmu ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Mild Steel ◽

Density Functional ◽

Steel Surface ◽

Dynamics Simulation ◽

Functional Theory ◽

Experimental Density ◽

Hcl Medium

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Gurudeeban Selvaraj ◽

Aman Chandra Kaushik ◽

Satyavani Kaliamurthi ◽

Selvaraj Chandrabose ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Mass Action ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Mass Action Kinetics

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Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Schiff Base ◽

Molecular Dynamics Simulation ◽

Mild Steel ◽

Simulation Study ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Inhibition Performance

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2021 ◽

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Khairulazhar Jumbri ◽

Mohd Azlan Kassim ◽

Roswanira Abdul Wahab ◽

Mohd Basyaruddin Abdul Rahman

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Simulation Studies ◽

Acidic Media ◽

Functional Theory

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Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Organic Compounds ◽

Density Functional ◽

Inhibitory Action ◽

Steel Surface ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory

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Adamu Uzairu ◽

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Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Steel Corrosion ◽

Dynamics Simulation ◽

Simulation Studies ◽

Functional Theory ◽

Triazole Derivatives ◽

Derivatives Of

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Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Polyester Resin ◽

Dynamics Simulation ◽

Cerium Oxide Nanoparticles ◽

Oxide Nanoparticles ◽

Functional Theory ◽

Experimental Density

Investigation of Corrosion Inhibitors Adsorption on Metals Using Density Functional Theory and Molecular Dynamics Simulation

Corrosion Inhibitors ◽

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Kashif R. Ansari ◽

Mumtaz A. Quraishi ◽

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Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Corrosion Inhibitors ◽

Dynamics Simulation ◽

Functional Theory

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The Journal of Chemical Physics ◽

10.1063/1.479299 ◽

1999 ◽

Vol 111 (3) ◽

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M. F. Ruiz-López

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Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory

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Keyword(s):

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Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces