化工学报2017，Vol.68Issue(5)：1786-1793,8.DOI:10.11949/j.issn.0438-1157.20161527
纳米狭缝中水流动非平衡分子动力学模拟
Non-equilibrium molecular dynamics simulation of water flow inside nano-slit
摘要
Abstract
Flow behavior of water in nano confinement is essential to various application fields, including water purification, desalination, energy conversion, DNA sequencing,etc. It has been recognized that traditional hydrodynamics theory like Navier-Stokes (N-S) is no longer applicable in systems with lower dimension. To assess the limits of N-S equation, the molecular dynamics simulation is used to study water flow behavior in nano-slit. The nano-slit is formed by two parallel graphene sheets separated by a certain distance. Flow rate profiles of water in nano-slit with different distance between two graphene sheets show that when the distance between two graphene sheets is less than 3 nm, N-S equation cannot describe the flow behavior correctly. This means, N-S equation is applicable for channels with size larger than 3 nm, which is about ten times the diameter of water molecule. For pores in which N-S equation is applicable, effective viscosity and slip length were obtained by fitting the flow rate profiles with N-S equation. The influences of pore size, driving force, and wall hydrophobicity on the flow behavior were also investigated with emphasis on the effective viscosity and slip length. With the increases of slit pore size or driving force, water average velocity increases, accompanied by an increase in effective viscosity and a decrease in slip length. The increase of the wall hydrophilicity of the nano-slit results in a decrease of slip length while imposes no obvious effect on the effective viscosity.关键词
纳米狭缝/分子动力学模拟/流动/有效黏度/滑移长度/非平衡分子动力学/表面Key words
nano-slit/molecular dynamics simulation/flow/effective viscosity/slip length/non-equilibrium molecular dynamics/surface分类
化学化工引用本文复制引用
南怡伶,孔宪,李继鹏,卢滇楠..纳米狭缝中水流动非平衡分子动力学模拟[J].化工学报,2017,68(5):1786-1793,8.基金项目
国家自然科学基金项目(21476125).Foundation item:supported by the National Natural Science Foundation of China (21476125). （21476125）
