Cyclohexylamine an effective corrosion inhibitor for mild steel in 0.1 N H2SO4: Experimental and theoretical (molecular dynamics simulation and FMO) study

The inhibition of mild steel corrosion in 1 M HCl by four 5-arylpyrimido-[4,5-b]-quinoline-diones has been investigated using weight loss, electrochemical, surface, and quantum chemical calculations and molecular dynamics simulation methods.

Download Full-text

Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: Gravimetric, electrochemical, DFT and molecular dynamics simulation investigations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.113042 ◽

2020 ◽

Vol 308 ◽

pp. 113042 ◽

Cited By ~ 15

Author(s):

Dhaybia Douche ◽

Hicham Elmsellem ◽

El Hassane Anouar ◽

Lei Guo ◽

Baraa Hafez ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Mild Steel ◽

Acidic Medium ◽

Dynamics Simulation ◽

Corrosion Performance

Download Full-text

The role of chrome and zinc free-based neodymium oxide nanofilm on adhesion and corrosion protection properties of polyester/melamine coating on mild steel: Experimental and molecular dynamics simulation study

Journal of Cleaner Production ◽

10.1016/j.jclepro.2018.11.089 ◽

2019 ◽

Vol 210 ◽

pp. 872-886 ◽

Cited By ~ 11

Author(s):

Ghasem Bahlakeh ◽

Bahram Ramezanzadeh ◽

Mohammad Ramezanzadeh

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Mild Steel ◽

Corrosion Protection ◽

Simulation Study ◽

Neodymium Oxide ◽

Dynamics Simulation

Download Full-text

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2014.10.035 ◽

2015 ◽

Vol 66 ◽

pp. 332-341 ◽

Cited By ~ 182

Author(s):

Sourav Kr. Saha ◽

Pritam Ghosh ◽

Abhiram Hens ◽

Naresh Chandra Murmu ◽

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

Download Full-text

Molecular dynamics simulation of corrosion mitigation of iron in lead-bismuth eutectic using nitrogen as corrosion inhibitor

Journal of Physics Conference Series ◽

10.1088/1742-6596/622/1/012009 ◽

2015 ◽

Vol 622 ◽

pp. 012009 ◽

Cited By ~ 6

Author(s):

Artoto Arkundato ◽

Zaki Su'ud ◽

Sudarko ◽

Mohammad Hasan ◽

Massimo Celino

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Corrosion Inhibitor ◽

Dynamics Simulation ◽

Lead Bismuth Eutectic

Download Full-text

Diffusion of 1,2,3-Benzotriazole as a Volatile Corrosion Inhibitor through Common Polymer Films Using the Molecular Dynamics Simulation Method

Journal of Macromolecular Science Part B ◽

10.1080/00222348.2016.1146979 ◽

2016 ◽

Vol 55 (3) ◽

pp. 310-318 ◽

Cited By ~ 3

Author(s):

Hassan Ebadi-Dehaghani

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Corrosion Inhibitor ◽

Polymer Films ◽

Simulation Method ◽

Dynamics Simulation ◽

Volatile Corrosion Inhibitor

Download Full-text

Competitive corrosion inhibition performance of alkyl/acyl substituted 2-(2-hydroxybenzylideneamino)phenol protecting mild steel used in adverse acidic medium: A dual approach analysis using FMOs/molecular dynamics simulation corroborated experimental findings

Colloids and Surfaces A Physicochemical and Engineering Aspects ◽

10.1016/j.colsurfa.2021.126314 ◽

2021 ◽

pp. 126314

Author(s):

Sirsendu Sengupta ◽

Manilal Murmu ◽

Sukdeb Mandal ◽

Harish Hirani ◽

Priyabrata Banerjee

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Mild Steel ◽

Corrosion Inhibition ◽

Acidic Medium ◽

Dynamics Simulation ◽

Dual Approach ◽

Inhibition Performance ◽

Experimental Findings

Download Full-text

Molecular Dynamics Simulation of Corrosive Medium Diffusion in Corrosion Inhibitor Membrane

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20101020 ◽

2010 ◽

Vol 26 (11) ◽

pp. 3041-3046 ◽

Cited By ~ 1

Author(s):

QIAO Gui-Min ◽

◽

REN Zhen-Jia ◽

ZHANG Jun ◽

HU Song-Qing ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Corrosion Inhibitor ◽

Corrosive Medium ◽

Dynamics Simulation

Download Full-text

Cyclohexylamine an effective corrosion inhibitor for mild steel in 0.1 N H2SO4: Experimental and theoretical (molecular dynamics simulation and FMO) study

Non-toxic bisacodyl as an effective corrosion inhibitor for mild steel in 1 M HCl: Thermodynamic, electrochemical, SEM, EDX, AFM, FT-IR, DFT and molecular dynamics simulation studies

Controlled Release of Novel Volatile Corrosion Inhibitor (VCI) Nanoparticles Incorporated in Low Density Polyethylene (LDPE) Films for Steel Coverings: Correlation of Experimental Results with Molecular Dynamics Simulation

5-Arylpyrimido-[4,5-b]quinoline-diones as new and sustainable corrosion inhibitors for mild steel in 1 M HCl: a combined experimental and theoretical approach

Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: Gravimetric, electrochemical, DFT and molecular dynamics simulation investigations

The role of chrome and zinc free-based neodymium oxide nanofilm on adhesion and corrosion protection properties of polyester/melamine coating on mild steel: Experimental and molecular dynamics simulation study

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor

Molecular dynamics simulation of corrosion mitigation of iron in lead-bismuth eutectic using nitrogen as corrosion inhibitor

Diffusion of 1,2,3-Benzotriazole as a Volatile Corrosion Inhibitor through Common Polymer Films Using the Molecular Dynamics Simulation Method

Competitive corrosion inhibition performance of alkyl/acyl substituted 2-(2-hydroxybenzylideneamino)phenol protecting mild steel used in adverse acidic medium: A dual approach analysis using FMOs/molecular dynamics simulation corroborated experimental findings

Molecular Dynamics Simulation of Corrosive Medium Diffusion in Corrosion Inhibitor Membrane

Non-toxic bisacodyl as an effective corrosion inhibitor for mild steel in 1 M HCl: Thermodynamic, electrochemical, SEM, EDX, AFM, FT-IR, DFT and molecular dynamics simulation studies