Effect of Alkyl Chain Length of Quaternary Ammonium Surfactant Corrosion Inhibitor on Fe (110) in Acetic Acid Media via Computer Simulation

• 发表在: CHEMENGINEERING
• Main Authors: Numin, Mohd Sofi; Jumbri, Khairulazhar; Eng, Kee Kok; Hassan, Almila; Borhan, Noorazlenawati; Daud, Nik M. Radi Nik M.; Nor, A. Azmi M.; Suhor, Firdaus; Dzulkifli, Nur Nadia
• 格式: 文件
• 语言: English
• 出版: MDPI 2025
• 主题: Engineering
• 在线阅读: https://www-webofscience-com.uitm.idm.oclc.org/wos/woscc/full-record/WOS:001429670900001

Density functional theory (DFT) and molecular dynamics (MD) simulations were employed to investigate the inhibition mechanism of cationic quaternary ammonium surfactant corrosion inhibitors (CIs) with varying chain lengths in 1.0 M HCl and 500 ppm acetic acid on Fe (110) surfaces. DFT calculations demonstrated that all surfactant CI molecules possess favorable inhibition properties, with the cationic quaternary ammonium groups (N+) and alpha carbon serving as electron-donating reactive centers, characterized by a low band-gap energy of 1.26 eV. MD simulations highlighted C12, with a 12-alkyl chain length, as the most promising CI molecule, exhibiting high adsorption and binding energies, a low diffusion coefficient, and a random distribution at low concentrations, thereby facilitating optimal adsorption onto the Fe (110) metal surface. The insights gained from computational modeling regarding the influence of alkyl chain length on inhibition efficiency, coupled with the comprehensive theoretical understanding of cationic quaternary ammonium surfactant CI molecules in acidic corrosion systems, can serve as a foundation for the future development of innovative surfactant CI molecules incorporating ammonium-based functional groups.