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Title: Effect of the surface charge discretization on electric double layers. A Monte Carlo simulation study
Author: Madurga Díez, Sergio
Martín-Molina, Alberto
Vilaseca i Font, Eudald
Mas i Pujadas, Francesc
Quesada-Pérez, Manuel
Keywords: Simulació per ordinador
Mètode de Montecarlo
Computer simulation
Monte Carlo method
Issue Date: 2007
Publisher: American Institute of Physics
Abstract: 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.
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It is part of: Journal of Chemical Physics, 2007, vol. 126, num. 23, p. 234703-1-234703-11
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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