Geometry transformation of ionic surfactants and adsorption behavior on water/ n -decane-interface: calculation by molecular dynamics simulation and DFT study

• Published in: RSC advances Vol. 11; no. 45; pp. 28286 - 28294
• Main Authors: Zhang, Wannian, Zhang, Ming-Yuan, Wang, Kai, Sun, Ruixia, Zhao, Shanlin, Zhang, Zhiqiang, He, Yu-Peng, Yu, Fang
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 16.08.2021; The Royal Society of Chemistry
• Subjects: Adsorption; anionic surfactants; Bonding strength; Chemistry; Distribution functions; energy; Free energy; geometry; Heat of formation; hydrogen bonding; Interfaces; Interfacial properties; Ionic surface active agents; Mathematical analysis; Molecular dynamics; Order parameters; Polyethylene; polyethylene glycol; Polyethylene oxide; Radial distribution; Surface chemistry; Surface tension; Surfactants; Thickness; Water chemistry; Wave functions

Understanding the effect of surfactant structure on their ability to modify interfacial properties is of great scientific and industrial interest. In this work, we have synthesized four amide based ionic surfactants under acidic or basic conditions, including CTHA·HCl, CTEA·HCl, CTHA−Na+ and CTEA−Na...