Monte Carlo simulation of confined fluids of polarizable particles:an efficient iterative treatment of the local field in slab geometry using Ewald summation

Charles Brunet (1) , Jean Guillaume Malherbe (2) , Saïd Amokrane (2)

1 UPEC UP12 - Université Paris-Est Créteil Val-de-Marne - Paris 12
2 PLMC - Physique Liquide et Milieux Complexes

We propose a method for treating in Monte Carlo simulations the problem of the induced dipoles for polarizable particles fluids confined in slab geometry and subject to an external field. In order to compute the local field in a reasonable time, a partial update of the induced dipole moments is performed by introducing a cut-off distance, as in bulk systems. This strategy is then combined with a slab adapted 3D-Ewald summation for treating the long-range interactions between the induced dipoles. The method is illustrated by simulations of confined binary mixtures in the canonical and grand canonical ensembles.

Mots clés: Physical Sciences

Charles Brunet, Jean Guillaume Malherbe, Saïd Amokrane. Monte Carlo simulation of confined fluids of polarizable particles:an efficient iterative treatment of the local field in slab geometry using Ewald summation. Molecular Physics, 2010, 108 (13), pp.1773-1781. ⟨10.1080/00268976.2010.490794⟩. ⟨hal-00608031⟩