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Pure Appl. Chem., 2008, Vol. 80, No. 6, pp. 1229-1238

Coarse-graining in suspensions of charged nanoparticles

Vincent Dahirel, Marie Jardat, Jean-François Dufrêche, Ivan Lucas, Serge Durand-Vidal and Pierre Turq

Ionic Liquids and Charged Interfaces Laboratory, Université Pierre et Maire Curie-Paris 6, UMR CNRS 761 2, case courrier 51, 4 place Jussieu F-75005 Paris Cedex 05, France

Abstract: A coarse-grain description of nanocolloidal suspensions in the presence of an added salt is presented here. It enables us to simulate trajectories of the nanoparticles from effective functions that depend on average densities of salt ions. In practice, the ion-averaged effective potential is used as input of a Brownian dynamics (BD) simulation. This potential may be derived by various methods, ranging from purely analytical to fully numerical ones. For the description of dynamical properties, this simulation also requires an effective diffusion coefficient that must be calculated or experimentally determined, and that accounts for the effects of microions on the mobility of the nanoparticles. The different versions of our coarse-graining procedure are applied to the case of a maghemite suspension, for which an explicit description of all ions would be very time-consuming.