文献类型：期刊文献

英文题名：Confinement effect on water transport in CNT membranes

作者：Tao, Jiabo[1,2];Song, Xianyu[1,2];Zhao, Teng[1,2];Zhao, Shuangliang[1,2];Liu, Honglai[3]

机构：[1]East China Univ Sci & Technol, State Key Lab 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, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2018

卷号：192

起止页码：1252

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20182005205033);WOS:【SCI-EXPANDED(收录号:WOS:000443999000099)】；

基金：This work is supported by National Natural Science Foundation of China (No. U1707602), the National Key Basic Research Program of China (2014CB748500), National Natural Science Foundation of China for Innovative Research Groups (No. 51621002), the 111 Project of China (No. B08021), and the PetroChina Innovation Foundation (2017D-5007-0204). SZ acknowledges the support of Fok Ying Tong Education Foundation (151069).

语种：英文

外文关键词：Water transport; CNT membrane; Surface wettability; Pore size distribution; Nonequilibrium simulation

摘要：Fluid transport through membrane has attracted broad interests in recent decades due to their close association with wide industrial applications. Whereas massive experimental and simulation studies have been reported, the molecular mechanisms of fluid transport in nanopores are still poorly understood. Herein, we report a non-equilibrium molecular dynamics (NEMD) simulation study for elaborating the confinement effect of water transport through carbon nanotube (CNT) membranes. By varying the tube flexibility, inner surface wettability and pore size distribution (PSD), the permeability of water flow characterized with the flux enhancement rate is extensively examined. In addition, the pore size effect and pore size distribution are carefully taken into account when evaluating the apparent water flux through CNT membranes. We show that these treatments allow us to predict the water flux in a satisfactory agreement with reported experimental measurements. This work provides a quantitative simulation model toward the rational design of high efficient membranes. (C) 2018 Elsevier Ltd. All rights reserved.