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Multiscale modelling of electrokinetic phenomena

by Benjamin Rotenberg - 1 January 2019

All the versions of this article: English , français

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Mesoscopic lattice models

Lattice models of the Lattice Boltzmann type can be adapted to describe charged species in solution, capturing both electrostatic and hydrodynamic effects for complex fluids.

We develop this new method and apply it to various problems, such as electrokinetic phenomena in porous materials or at the interface between immiscible fluids (oil/water). We have recently extended this approach to capture adsorption/desorption at the solid/liquid interface.

Selected publications
- Pore network model of electrokinetic transport through charged porous media
A. Obliger, M. Jardat, D. Coelho, S. Bekri et B. Rotenberg, Phys. Rev. E, 89, 043013 (2014)
- Accounting for adsorption and desorption in lattice Boltzmann simulations
M. Levesque, M. Duvail, I. Pagonabarraga, D. Frenkel et B. Rotenberg, Phys. Rev. E, 88, 013308 (2013).
- Coarse-grained simulations of charge, current and flow in heterogeneous media
B. Rotenberg, I. Pagonabarraga and D. Frenkel, Faraday Discussions, 144, 223 (2010)

Multiscale approaches

We also consider electrokinetic phenomena on the molecular scale, in particular in clays. We have also recently published review articles on these issues: one on the molecular scale, the other within a broader multiscale perspective.

Selected publications
- Electrokinetics: insights from simulation on the microscopic scale
B. Rotenberg et I. Pagonabarraga, Mol. Phys., 111, 827 (2013)
- How Electrostatics Influences Hydrodynamic Boundary Conditions: Poiseuille and Electro-osmostic Flows in Clay Nanopores.
A. Botan, V. Marry, B. Rotenberg, P. Turq, and B. Noetinger, J. Phys. Chem. C, 117, 978 (2013)
- Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions
I. Pagonabarraga, B. Rotenberg and D. Frenkel, Phys. Chem. Chem. Phys, 12, 9566 (2010)

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