Effects of Surface Charges on the Seawater Desalination Using Functionalized Graphene  

作　　者：Yue Chan Yong Ren Yue Chan;Yong Ren(School of Mathematical Sciences, The University of Nottingham, Ningbo, China;Department of Mechanical, Materials and Manufacturing Engineering, The University of Nottingham, Ninbgo, China)

机构地区：[1]School of Mathematical Sciences, The University of Nottingham, Ningbo, China [2]Department of Mechanical, Materials and Manufacturing Engineering, The University of Nottingham, Ninbgo, China

出　　处：《Journal of Applied Mathematics and Physics》2016年第4期602-607,共6页应用数学与应用物理（英文）

摘　　要：In this paper, we investigate the selection rule for desalinating seawater using functionalized graphene sheet as a semi-permissible membrane. Both the applied mathematical modeling and MD simulations will be used to determine the acceptance conditions for water molecule or sodium ion permeating into the functionalized graphene. Both the Lennard-Jones potential and Coulomb forces are considered by taking into accounts the major molecular and ionic interactions between molecules, ions and functionalized graphene sheet. The continuous approximation will then be used to coarse grain most significant molecular and ionic interactions so that the multi-body problems could be simplified into several two-body problems and the 3D motions are reduced into degenerated 1D motion. Our mathematical model and simulations show that the negatively charged graphene always accepts sodium ions and water;however the permeability of water molecules and sodium ions becomes very sensitive to the presence of positive charges on the graphene.In this paper, we investigate the selection rule for desalinating seawater using functionalized graphene sheet as a semi-permissible membrane. Both the applied mathematical modeling and MD simulations will be used to determine the acceptance conditions for water molecule or sodium ion permeating into the functionalized graphene. Both the Lennard-Jones potential and Coulomb forces are considered by taking into accounts the major molecular and ionic interactions between molecules, ions and functionalized graphene sheet. The continuous approximation will then be used to coarse grain most significant molecular and ionic interactions so that the multi-body problems could be simplified into several two-body problems and the 3D motions are reduced into degenerated 1D motion. Our mathematical model and simulations show that the negatively charged graphene always accepts sodium ions and water;however the permeability of water molecules and sodium ions becomes very sensitive to the presence of positive charges on the graphene.

关 键 词：Mathematical Modeling Continuous Approximation MD Simulations Salt Water DESALINATION Functionalized Graphene Sheet 

分 类 号：O61[理学—无机化学]