Volume 144, 2010
From the journal:

Faraday Discussions

Coarse-grained simulations of charge, current and flow in heterogeneous media

Benjamin Rotenberg,ab   Ignacio Pagonabarragac  and  Daan Frenkelbd  

a CNRS and UPMC-Paris6, Laboratoire PECSA, UMR 7195, 4 place Jussieu, Paris, France

b FOM Institute for Atomic and Molecular Physics, Kruislaan 407, SJ Amsterdam, The Netherlands

c Departament de Fisica Fonamental, Universitat de Barcelona, Carrer Martí i Franqués 1, Barcelona, Spain

d Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, United Kingdom

Abstract

We present a coarse-grained simulation method for complex charged systems. This mesoscopic model couples a hydrodynamic description to a free energy functional accounting for the interactions between solvent(s) and charged solutes. It is implemented in a hybrid lattice-based algorithm, whereby the evolution of the overall mass and momentum is taken care of via a Lattice Boltzmann scheme, whereas the composition and ionic concentrations are updated using the link-flux method. Several applications illustrate the power of this coarse-grained model for charged heterogeneous media: the transport of charged tracers in charged porous media, the deformation of an oil droplet in water under the effect of an applied electric field, and the distribution of ions at an oil–water interface as a function of their affinity for both solvents.

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Article information

DOI
https://doi.org/10.1039/B901553A
Article type
Paper
Submitted
23 Jan 2009
Accepted
19 Feb 2009
First published
13 Aug 2009

Faraday Discuss., 2010,144, 223-243

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Coarse-grained simulations of charge, current and flow in heterogeneous media

B. Rotenberg, I. Pagonabarraga and D. Frenkel, Faraday Discuss., 2010, 144, 223 DOI: 10.1039/B901553A

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