1,12-Dodecyldiyl-bis(dimethylalkylammonium bromide) compounds anticorrosion property on C1018/15% HCl solution interface: Experimental, Molecular Dynamics Simulation, and DFT studies

2021 ◽  
pp. 118332
Author(s):  
Nurudeen A. Odewunmi ◽  
Mohammad A.J. Mazumder ◽  
Shaikh A. Ali ◽  
Ime B. Obot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Anticorrosion Property ◽  
Dft Studies ◽  
Solution Interface ◽  
Hcl Solution

scholarly journals Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

RSC Advances ◽  
2021 ◽  
Vol 11 (50) ◽  
pp. 31693-31711
Author(s):  
Siguang Meng ◽  
Zining Liu ◽  
Xiaoqi Zhao ◽  
Baomin Fan ◽  
Hao Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Weight Loss ◽  
Molecular Dynamics Simulation ◽  
Carbon Steel ◽  
Corrosion Inhibition ◽  
In Silico ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Solution Mechanism ◽  
Hcl Solution

The anticorrosive mechanism of extracted components from sugarcane purple rind for carbon steel in HCl solution is clarified by weight loss, electrochemical and theoretical (novel DFT calculation and molecular dynamics simulation) analyses.

scholarly journals Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

RSC Advances ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 4454-4462 ◽  
Author(s):  
Omar Dagdag ◽  
Ahmed El Harfi ◽  
Omar Cherkaoui ◽  
Zaki Safi ◽  
Nuha Wazzan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Basic Medium ◽  
Simulation Studies ◽  
Epoxy Monomer ◽  
Hcl Solution

A new epoxy monomer, namely, tetraglycidyl-1,2-aminobenzamide (ER), was synthesized by condensation of the amines with epichlorohydrin in a basic medium.

scholarly journals Multidimensional insights involving electrochemical and in silico investigation into the corrosion inhibition of newly synthesized pyrazolotriazole derivatives on carbon steel in a HCl solution

RSC Advances ◽  
2019 ◽  
Vol 9 (60) ◽  
pp. 34761-34771 ◽  
Author(s):  
Lei Guo ◽  
Youness El Bakri ◽  
El Hassane Anouar ◽  
Jianhong Tan ◽  
Savaş Kaya ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Carbon Steel ◽  
Corrosion Inhibition ◽  
In Silico ◽  
Dynamics Simulation ◽  
Simulation Techniques ◽  
Hcl Solution

Anti-corrosion of carbon steel in 1 M HCl by 6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbonitrile and 1-acetyl-6-methyl-1H-pyrazolo[5,1-c][1,2,4]triazole-7-carbothioamide, was studied using electrochemical, DFT and molecular dynamics simulation techniques.

First-principles molecular dynamics simulation of biased electrode/solution interface

2007 ◽  
Vol 601 (22) ◽  
pp. 5237-5240 ◽  
Author(s):  
Osamu Sugino ◽  
Ikutaro Hamada ◽  
Minoru Otani ◽  
Yoshitada Morikawa ◽  
Tamio Ikeshoji ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Solution Interface ◽  
First Principles Molecular Dynamics
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