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Computer Simulation on the Transport of Ions Through a Charged Membrane by Percolation Theory: Transport of Monovalent Ions
Fu Yingqiang,Xu Tongwen*
Author NameAffiliationE-mail
Fu Yingqiang Lab of Functional Membrane, Department of Chemistry, University of Science and Technology of China, Hefei 230026  
Xu Tongwen* Lab of Functional Membrane, Department of Chemistry, University of Science and Technology of China, Hefei 230026 twxu@ustc.edu.cn 
Abstract:
The transport of monovalent ions through a charged membrane was investigated by percolation approach. Based on percolation concept and theory, the theoretical simulation was conducted for two-dimension (2D) and three-dimension (3D). The results showed that for 2D lattices there has a obviously skip or percolation threshold with charged components from 0.4 to 0.6, and for 3D lattices, such value is between 0.1-0.2. The simulative results were well conformed to those by Monto Carlo simulation for a random system. A practical charged membrane which prepared from the blends of sulphonated polyphenylene sulfide (SPPS)/poly(ether sulfone) (PES) can be considered as a 3D lattices. The experimental conductivity was related with a 3D simulation and the result showed the membrane has a transition from insulator to conductor at the ratio of charged components SPPS about 0.144. Obviously, this value falls in the range of a theoretical simulation for a 3D lattices.
Key words:  Percolation theory, Charged membrane, Computer simulation, Ionic conductivity
FundProject:
荷电膜渗透传质过程的计算机模拟:一价离子的传递
傅应强,徐铜文*
摘要:
以渗透理论的方法研究一价离子通过荷电膜的传质机理,用计算机编程模拟一价带电离子通过荷电膜的过程以研究荷电膜中导电性能和荷电组分含量的关系.模拟结果表明,对于二维格栅体系在荷电组分含量为0.4~0.6时,膜导电性能存在渗透突跃现象;而对于三维格栅体系则在0.1~0.2时存在渗透突跃现象,此结果和Monto Carlo的二维、三维随机模拟结果比较接近.由于实际的荷电膜也可看作为三维格栅体系,因此,可用三维格栅体系程序对不同荷电分率膜的电导数据进行拟合,结果表明,对于实际的磺化聚苯硫醚(SPPS)/聚醚砜(PE
关键词:  渗透理论  荷电膜  计算机模拟  离子电导率
DOI:10.1088/1674-0068/18/3/357-361
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