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.
- Funding : ANR, Andra
- PHENIX : Marie Jardat, Amaël Obliger
- Collaborations : D. Frenkel (Cambridge), I. Pagonabarraga (Barcelona), Maximilien Levesque (ENS)
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
- PHENIX : Virginie Marry
- Collaborations : D. Frenkel (Cambridge), I. Pagonabarraga (Barcelona)
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)