文献类型：期刊文献

英文题名：Surface Wettability Effect on Fluid Transport in Nanoscale Slit Pores

作者：Zhao, Shuangliang[1];Hu, Yaofeng[1];Yu, Xiaochen[1];Liu, Yu[1];Bai, Zhi-Shan[2];Liu, Honglai[1,3]

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

年份：2017

卷号：63

期号：5

起止页码：1704

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20171503564612);WOS:【SCI-EXPANDED(收录号:WOS:000400656700019)】；

基金：This work is supported by National Key Basic Research Program of China (2014CB748500), and the National Natural Science Foundation of China (No. 91334203, 91434110, 51578239, and 51322805), the 111 Project of China (No. B08021) and the Fundamental Research Funds for the Central Universities of China. SZ acknowledges the support of Fok Ying Tong Education Foundation (151069).

语种：英文

外文关键词：wettability effect; molecular transport; density functional theory; slip length

摘要：The surface wettability effect on fluid transport in nanoscale slit pores is quantitatively accessed by using non-equilibrium molecular dynamics (NEMD) simulation incorporating with density functional theory (DFT). In particular, the slip lengths of benzene steady flows under various wetting conditions are computed with NEMD simulations and a quasi-general expression is given, while the structural properties are investigated with DFT. By taking into account the inhomogeneity of fluid density inside pore, we find that the conventional flux enhancement rate is associated with both the molecule slipping and geometrical confinement, and it becomes drastically high in solvophobic pores especially when the pore size is of several fluid diameters. In good agreement with experimental results, we further show that the wettability effect competes with pore size effect in determining the flux after pore inner surface modification, and a high flux can be achieved when the deposited layer is solvophobic yet thin. (C) 2016 American Institute of Chemical Engineers AIChE J