DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media

DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media

Gemini surfactant corrosion inhibitor (CI) is one type of CI mainly used in mitigating corrosion in the complex system of oil/gas production industries. Computer modeling methods such as density functional theory (DFT) calculation and molecular dynamic (MD) simulation are required to develop new CI...

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Bibliographic Details
Main Authors: Mohd Sofi Numin, Khairulazhar Jumbri, Kok Eng Kee, Almila Hassan, Noorazlenawati Borhan, Juan Matmin
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:Polymers
Subjects:
Gemini surfactant
corrosion inhibitor
MD simulation
DFT calculation
adsorption
Online Access:https://www.mdpi.com/2073-4360/15/9/2155

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https://www.mdpi.com/2073-4360/15/9/2155

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