Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions

Ignacio Pagonabarraga (1) , Benjamin Rotenberg (2) , Daan Frenkel (3)

1 University of Barcelona
2 PECSA - Physicochimie des Electrolytes, Colloïdes et Sciences Analytiques
3 CAM - University of Cambridge [UK]

Electrokinetic phenomena are of great practical importance in fields as diverse as micro-fluidics, colloid science and oil exploration. However, the quantitative prediction of electrokinetic effects was until recently limited to relatively simple geometries that allowed the use of analytical theories. In the past decade, there has been a rapid development in the use of numerical methods that can be used to model electrokinetic phenomena in complex geometries or, more generally, under conditions where the existing analytical approaches fail. The present paper discusses these recent developments, with special emphasis on the advent of coarse-grained models that make it possible to bridge the gap between a purely atomistic and macroscopic descriptions.

Domaines: Chimie théorique et/ou physique

Ignacio Pagonabarraga, Benjamin Rotenberg, Daan Frenkel. Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions. Physical Chemistry Chemical Physics, 2010, 12, pp.9566. ⟨10.1039/C004012F⟩. ⟨hal-00531720⟩