文献类型：期刊文献

英文题名：Encapsulation of single-walled carbon nanotubes with asymmetric pyrenyl-gemini surfactants

作者：Song, Xianyu[1,2];Guo, Hao[1,2];Tao, Jiabo[1,2];Zhao, Shuangliang[1,2,5];Han, Xia[3,4];Liu, Honglai[3,4]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab Multiphase Mat Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[5]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc In, Nanning 530004, Peoples R China

年份：2018

卷号：187

起止页码：406

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20182005205185);WOS:【SCI-EXPANDED(收录号:WOS:000436773400035)】；

基金：This work is supported by National Natural Science Foundation of China (Nos. 91534103, U1707602), by PetroChina Innovation Foundation (2017D-5007-0204), and by the Dean Project of Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology. SZ acknowledges the support of Fok Ying Tong Education Foundation (151069).

语种：英文

外文关键词：Single-walled carbon nanotubes; Asymmetric pyrenyl-gemini surfactants; Molecular simulation; Highly selective dispersion; Self-assembly

摘要：Whereas the encapsulation technology of surfactants coating on the surface of single-walled carbon nanotubes (SWCNTs) attracts much attention, the mechanisms of asymmetric surfactants interacting with the SWCNTs and their molecular structures are rarely reported. Herein, we report a molecular dynamics (MD) simulation study on the investigation of surfactant adsorption and induced colloidal stability onto different SWCNTs. The surfactant-based encapsulation system, originating from the complementary pi-pi stacking, is validated through two-dimensional number density maps. We find that the asymmetric pyrenyl-gemini surfactants (APGSs) form double-layer assembled architecture films on nanotube surface. The inner layers of the films are packed with the pyrenyl groups of APGSs, which interact with SWCNTs via pi-pi stacking, while the outer layers composed of alkyl chains of APGSs coat at the nanotube surface through van der Waals interactions. In addition, we observe a configurational transformation of APGSs on the SWCNT surface from the folding configuration to unfolding patterns, when increasing the nanotube radius or the surface coverage of APGSs. Our study provides helpful insights into the encapsulation mechanism of APGSs on the SWCNT surface and the design of highly selective dispersants for SWCNTs. (C) 2018 Elsevier Ltd. All rights reserved.