文献类型：期刊文献

英文题名：Blocking effect of benzene-like fluid transport in nanoscale block-pores

作者：Hu, Yaofeng[1]; Yu, Xiaochen[1]; Tao, Jiabo[1]; Liu, Yu[1]; Zhao, Shuangliang[1]; Liu, Honglai[2]

机构：[1] State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai, China; [2] School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai, China

年份：2017

卷号：43

期号：7

起止页码：526

外文期刊名：Molecular Simulation

收录：EI(收录号：20170503296826)

语种：英文

外文关键词：Benzene - Flow of fluids - Transport properties - Nanotechnology

摘要：The flux through nanoscale pore is one of the key quantities in many processes including membrane applications and fluid separation. Whereas many efforts have been dedicated to the investigation of the fluid flux in nano-channels, the fluid transport behaviours in the block-pores, which contain distinct parts with different geometries or interactions with fluid, are still poorly understood. In this work, by combining both non-equilibrium dynamics simulation and density functional theory, we developed an efficient method for investigating the fluid flux in the block-pores, with which the fluxes of benzene in graphene block slit pores containing a hydrophobic and a hydrophilic region are thereafter investigated. We demonstrate that a region with a stronger interaction with fluid generates a bottleneck for the fluid flow, which greatly suppresses the flux in the pore even though there is no geometrical variation. By tuning the fluid-substrate interaction, the flux inside can be controlled. This study gives clues for the practical application of membrane design. ? 2017 Informa UK Limited, trading as Taylor & Francis Group.