Geometry transformation of ionic surfactants and adsorption behavior on water/ n -decane-interface: calculation by molecular dynamics simulation and DFT study - Zhang, Wannian; Zhang, Ming-Yuan; Wang, Kai; Sun, Ruixia; Zhao, Shanlin; Zhang, Zhiqiang; He, Yu-Peng; Yu, Fang (RSC advances, 2021)
Keywords: 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