文献类型：期刊文献

英文题名：Effect of surfactant SDS on DMSO transport across water/hexane interface by molecular dynamics simulation

作者：Hu, Yao-Feng[1];Lv, Wen-Jie[2];Zhao, Shuangliang[1];Shang, Ya-Zhuo[3];Wang, Hua-Lin[2];Liu, Hong-Lai[1,3]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, State Environm Protect Key Lab Environm Risk Asse, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：2015

卷号：134

起止页码：813

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20152801023335);WOS:【SCI-EXPANDED(收录号:WOS:000359029200076)】；

基金：This work is supported by the National Natural Science Foundation of China (Projects nos. 20990224, 51125032, 21076073), the 111 Project of the Ministry of Education of China (no. B08021) and the Open Project of State Key Laboratory of Chemical Engineering of China (SKL-ChE-13C04). SZ also acknowledges the support of the Shanghai Science and Technology Committee Rising-Star Program (no. 14QA1401300).

语种：英文

外文关键词：Transport; Dimethyl sulfoxide; Interface; Sodium dodecylsulfate; Simulation

摘要：Solute transport behavior across liquid-liquid interfaces plays important roles in many chemical engineering processes and usually occurs in he presence of surfactants. In this work, we report a full all-atom molecular dynamics simulation study of dimethyl sulfoxide (DMSO) crossing a water/hexane interface in different concentrations of sodium dodecylsulfate (SDS). By analyzing various properties, ranging from the configuration and energetic behaviors to the dynamic characteristics, we conclude that the presence of SDS has multiple non-trivial effects: (1) the association of SDS at the interface drives the interfacial region wider and decreases the interfacial tension with an almost linear dependence on SDS concentration; (2) higher SDS concentrations result in both a lower self-diffusion coefficient for DMSO and a smaller resistance force to DMSO moving out of the interfacial region, causing the exchange of DMSO between the interface and bulk region to become more frequent; and (3) the transition of the orientation preference of DMSO molecules passing from the interface to the water-rich phase vanishes. Current simulation studies examining the molecular level provide helpful insights for understanding the influence of surfactants on solute transport. (C) 2015 Elsevier Ltd. All rights reserved.