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 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.

Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

2021 ◽  
pp. 1-9
Author(s):  
Daria S. Stepaniuk ◽  
Margaret M. Blazhynska ◽  
Volodymyr Koverga ◽  
Alexander Kyrychenko ◽  
François-Alexandre Miannay ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dft Calculation ◽  
Dynamics Simulation ◽  
Tio2 Anatase
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