文献类型：期刊文献

英文题名：Dissipative particle dynamics study of the water/benzene/caprolactam system in the absence or presence of non-ionic surfactants

作者：Shi, Kaihang[1,2];Lian, Cheng[1];Bai, Zhishan[3];Zhao, Shuangliang[1];Liu, Honglai[1]

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

年份：2015

卷号：122

起止页码：185

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20144500161841);WOS:【SCI-EXPANDED(收录号:WOS:000346069300019)】；

基金：This work is supported by the National Basic Research Program of China (2014CB748500), the National Natural Science Foundation of China (No. 91334203), the 111 Project of Ministry of Education of China (National Natural Science Foundation of China No. B08021) and the Fundamental Research Funds for the Central Universities. SZ acknowledges the support of Shanghai Science and Technology Committee Rising-Star Program (Grant no. 14QA1401300). The authors also thank Professor Charles M. Hansen and Professor Georgios Kontogeorgis for their helpful suggestions.

语种：英文

外文关键词：Caprolactam; Benzene; Extraction; Surfactant; Interface; Dissipative particle dynamics

摘要：A dissipative particle dynamics (DPD) simulation is performed to study the properties of wafer/benzene/caprolactam (W/B/CPL) system in the absence or presence of different non-ionic surfactants. The interaction parameters involved in the constructed coarse grained model are determined by combining two solubility parameter models and all atom molecular dynamics. By using the DPD method, see first show that the interfacial tensions in the W/B/CPL system can be quantitatively predicted and compared with available experimental and other theoretical data Secondly, by calculating the density profile of CPL and the efficiency of the surfactant at various conditions, we demonstrate that (i) unlike Traube's rule, the efficiency of the surfactant does not always improve with an increase in its hydrophobic tail length, and due to the accumulation of CPL at the interlace, this tail length effect becomes nearly negligible when the tail is long; (ii) CPL, like a weak surfactant, is capable of activating surfactants at the interface by improving the efficiency of surfactant; and (iii) the addition of surfactants (especially with short tail lengths) into the W/B/CPL system can drive CPL into the water-rich phase, which can be applied to the design of more efficient industrial extraction process for recycling CPL. (C) 2014 Elsevier Ltd. All rights reserved.