Effect of the surface charge discretization on electric double layers:: A Monte Carlo simulation study

被引:33
作者
Madurga, Sergio
Martin-Molina, Alberto
Vilaseca, Eudald
Mas, Francesc
Quesada-Perez, Manuel [1 ]
机构
[1] Univ Jaen, Dept Fis, Escuela Politecn Super, Jaen, Spain
[2] Theoret Chem Res Ctr, CeRQT, E-08028 Barcelona, Catalonia, Spain
[3] Univ Barcelona, Dept Phys Chem, E-08028 Barcelona, Spain
[4] Univ Granada, Grp Fis Fluidos & Biocoloides, Dept Fis Aplicada, Fac Ciencias, E-18071 Granada, Spain
关键词
D O I
10.1063/1.2741520
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structure of the electric double layer in contact with discrete and continuously charged planar surfaces is studied within the framework of the primitive model through Monte Carlo simulations. Three different discretization models are considered together with the case of uniform distribution. The effect of discreteness is analyzed in terms of charge density profiles. For point surface groups, a complete equivalence with the situation of uniformly distributed charge is found if profiles are exclusively analyzed as a function of the distance to the charged surface. However, some differences are observed moving parallel to the surface. Significant discrepancies with approaches that do not account for discreteness are reported if charge sites of finite size placed on the surface are considered. (c) 2007 American Institute of Physics.
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页数:11
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