Molecular dynamics simulation to explore the synergistic inhibition effect of kinetic and thermodynamic hydrate inhibitors

Energy ◽  
2022 ◽  
Vol 238 ◽  
pp. 121697
Author(s):  
Zhi Li ◽  
Yue Zhang ◽  
Yimao Shen ◽  
Liwei Cheng ◽  
Bei Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Inhibition Effect ◽  
Synergistic Inhibition ◽  
Synergistic Inhibition Effect

Synergistic Inhibition Effect of Imidazoline and Thiourea: Evidence from Experiments and Molecular Dynamics Simulation

CORROSION ◽  
10.5006/3508 ◽  
2020 ◽  
Vol 76 (12) ◽  
pp. 1194-1206
Author(s):  
Jianguo Liu ◽  
Ge Gao ◽  
Xiuting Fang ◽  
Long Wang ◽  
Sen Tang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Metal Surface ◽  
Metal Corrosion ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Electrochemical Tests ◽  
Inhibition Effect ◽  
Synergistic Inhibition ◽  
Synergistic Inhibition Effect

The mass loss method, electrochemical tests, scanning electron microscopy morphology analysis, and molecular dynamics simulation were used to study the synergistic mechanism of imidazoline (IM) and thiourea (TU) on ASTM A106B steel in CO2-saturated NaCl solution. The experimental results clearly revealed that IM and TU had good synergistic corrosion inhibition effect, and the combination of 5 mg/L IM and 5 mg/L TU exhibited the highest inhibition efficiency of 95.1%. Inhibitor molecules replaced the water molecules originally adsorbed on the metal surface and led to inhibition effects. The adsorption of the inhibitor mixtures had a better inhibition effect than individual inhibitors. The adsorption configuration and inhibition performance of the inhibitors demonstrated that the TU molecules first adsorbed on the metal surface to form the first layer, and then the IM adsorbed on TU to form the second layer. The number of water molecules originally adsorbed on the Fe surface decreased, and the diffusion of water molecules in the inhibitor film slowed down, thereby having a synergistic inhibition effect on metal corrosion.

Carbohydrate compounds as green corrosion inhibitors: electrochemical, XPS, DFT and molecular dynamics simulation studies

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 110053-110069 ◽  
Author(s):  
M. Yadav ◽  
T. K. Sarkar ◽  
I. B. Obot
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Corrosion Inhibition ◽  
Electrochemical Method ◽  
Corrosion Inhibitors ◽  
Dynamics Simulation ◽  
Simulation Studies ◽  
Inhibition Effect ◽  
N80 Steel ◽  
Green Corrosion Inhibitors

Corrosion inhibition effect of 5,6-bis(2-(1H-benzo[d]imidazol-2-yl)hydrazono)hexane-1,2,3,4-tetraol (BIHT) and 5,6-bis(2-(1-methyl-1H-imidazol-2-yl)hydrazono)hexane-1,2,3,4-tetraol (MIHT) on N80 steel in 15% HCl was measured by electrochemical method.

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