Monte Carlo simulations of electrical double-layer formation in nanopores

Kun Lin Yang; Sotira Yiacoumi; Costas Tsouris

doi:10.1063/1.1511726

Monte Carlo simulations of electrical double-layer formation in nanopores

Kun Lin Yang, Sotira Yiacoumi, Costas Tsouris

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Abstract

Monte Carlo simulations were used to compare the primitive and nonprimitive EDL models with the classical Gouy-Chapman model in 10 and 20 Å slit-type nanopores. Grand canonical Monte Carlo (GCMC) simulations based on the grand canonical ensemble and canonical Monte Carlo (CMC) simulations based on the canonical ensemble (N,V,T) were performed to study the primitive and nonprimitive models. The concentration profiles of counterions, coions, and water were used to elucidate the structure of EDL and to provide a better understanding of the EDL formation in nanopores.

Original language	English
Pages (from-to)	8499-8507
Number of pages	9
Journal	Journal of Chemical Physics
Volume	117
Issue number	18
DOIs	https://doi.org/10.1063/1.1511726
State	Published - Nov 8 2002

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Monte Carlo simulations of electrical double-layer formation in nanopores

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