TITLE:
Effects of Surface Charges on the Seawater Desalination Using Functionalized Graphene
AUTHORS:
Yue Chan, Yong Ren
KEYWORDS:
Mathematical Modeling, Continuous Approximation, MD Simulations, Salt Water, Desalination, Functionalized Graphene Sheet
JOURNAL NAME:
Journal of Applied Mathematics and Physics,
Vol.4 No.4,
April
13,
2016
ABSTRACT: 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.