Evaluation of Anticorrosion Properties of 1, 2 ,4-triazole Derivatives on Steel in Acidic Media using Quantum Chemical Calculation and Molecular Dynamic Simulation Methods

A U Bello; A Uzairu; G A Shallangwa

doi:10.4152/pea.202006377

Evaluation of Anticorrosion Properties of 1, 2 ,4-triazole Derivatives on Steel in Acidic Media using Quantum Chemical Calculation and Molecular Dynamic Simulation Methods

Portugaliae Electrochimica Acta ◽

10.4152/pea.202006377 ◽

2020 ◽

Vol 38 (6) ◽

pp. 377-386

Author(s):

A U Bello ◽

A Uzairu ◽

G A Shallangwa

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Simulation Methods ◽

Acidic Media ◽

Triazole Derivatives ◽

Anticorrosion Properties

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Molecular dynamic simulation, Quantum chemical calculation and electrochemical behaviour of Punica granatum peel extract as eco-friendly corrosion inhibitor for stainless steel (SS-410) in acidic medium

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.118237 ◽

2021 ◽

pp. 118237

Author(s):

Nishant Bhardwaj ◽

Pooja Sharma ◽

Lei Guo Analysis ◽

Omar Dagdag ◽

Vineet Kumar

Keyword(s):

Stainless Steel ◽

Molecular Dynamic Simulation ◽

Dynamic Simulation ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Acidic Medium ◽

Electrochemical Behaviour ◽

Punica Granatum ◽

Chemical Calculation ◽

Peel Extract

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Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2015.06.009 ◽

2016 ◽

Vol 58 ◽

pp. 528-535 ◽

Cited By ~ 99

Author(s):

Savaş Kaya ◽

Burak Tüzün ◽

Cemal Kaya ◽

Ime Bassey Obot

Keyword(s):

Amino Acids ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Corrosion Inhibition ◽

Simulation Study ◽

Quantum Chemical ◽

Molecular Dynamic Simulation Study

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Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2016.05.034 ◽

2016 ◽

Vol 65 ◽

pp. 522-529 ◽

Cited By ~ 62

Author(s):

Savaş Kaya ◽

Lei Guo ◽

Cemal Kaya ◽

Burak Tüzün ◽

I.B. Obot ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Quantum Chemical ◽

Simulation Studies ◽

Corrosion Of Iron

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Anti-corrosion Properties of 2-Phenyl-4(3H)-quinazolinone-Substituted Compounds: Electrochemical, Quantum Chemical, Monte Carlo, and Molecular Dynamic Simulation Investigation

Journal of Bio- and Tribo-Corrosion ◽

10.1007/s40735-020-00342-1 ◽

2020 ◽

Vol 6 (2) ◽

Cited By ~ 6

Author(s):

Y. El Kacimi ◽

R. Touir ◽

K. Alaoui ◽

S. Kaya ◽

A. Salem Abousalem ◽

...

Keyword(s):

Monte Carlo ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Quantum Chemical ◽

Corrosion Properties

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Molecular dynamic simulation methods for anisotropic liquids

The Journal of Chemical Physics ◽

10.1063/1.1648633 ◽

2004 ◽

Vol 120 (12) ◽

pp. 5576-5584 ◽

Cited By ~ 12

Author(s):

Keiko M. Aoki ◽

Makoto Yoneya ◽

Hiroshi Yokoyama

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Methods

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Quantum Chemical Calculations and Molecular Dynamic Simulation Studies on the Corrosion Inhibition of Aluminium Metal by Myricetin Derivatives

Journal of New Technology and Materials ◽

10.12816/0058532 ◽

2020 ◽

Vol 10 (2) ◽

pp. 18-28

Author(s):

Umaru , U. ◽

Ayuba , A. M.

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Quantum Chemical Calculations ◽

Dynamic Simulation ◽

Corrosion Inhibition ◽

Quantum Chemical ◽

Simulation Studies ◽

Aluminium Metal

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Quantum Modeling and Molecular Dynamic Simulation of some Amino Acids and Related Compounds on their Corrosion Inhibition of Steel in Acidic Media

Portugaliae Electrochimica Acta ◽

10.4152/pea.202005313 ◽

2020 ◽

Vol 38 (5) ◽

pp. 313-329

Author(s):

B A Umar ◽

A Uzairu ◽

G A Shallangwa

Keyword(s):

Amino Acids ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Corrosion Inhibition ◽

Acidic Media ◽

Quantum Modeling ◽

Related Compounds

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Quantum chemical and molecular dynamic simulation studies for the identification of the extracted cinnamon essential oil constituent responsible for copper corrosion inhibition in acidified 3.0 wt% NaCl medium

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2020.108409 ◽

2021 ◽

Vol 124 ◽

pp. 108409

Author(s):

K. Dahmani ◽

M. Galai ◽

M. Ouakki ◽

M. Cherkaoui ◽

R. Touir ◽

...

Keyword(s):

Essential Oil ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Corrosion Inhibition ◽

Quantum Chemical ◽

Simulation Studies ◽

Copper Corrosion ◽

Cinnamon Essential Oil ◽

Copper Corrosion Inhibition

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An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants

Journal of Computational Chemistry ◽

10.1002/jcc.26757 ◽

2021 ◽

Author(s):

Gunnar Schmitz ◽

Özlem Yönder ◽

Bastian Schnieder ◽

Rochus Schmid ◽

Christof Hättig

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Quantum Chemical ◽

Chemical Methods ◽

Elementary Reactions ◽

Quantum Chemical Methods ◽

Reaction Constants

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Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation

Corrosion Science ◽

10.1016/j.corsci.2007.10.009 ◽

2008 ◽

Vol 50 (3) ◽

pp. 865-871 ◽

Cited By ~ 244

Author(s):

Hong Ju ◽

Zhen-Peng Kai ◽

Yan Li

Keyword(s):

Schiff Base ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Corrosion Inhibitors ◽

Chemical Calculation ◽

Acidic Media

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