MOLECULAR SIMULATION OF ELECTROLYTES IN NANOPORES

Behaviour of electrolytes confined in cylindrical and slit pores are s tudied by computer simulations at the molecular level. Previous equili brium and structural properties obtained by Monte Carlo techniques usi ng the restrictive primitive model are discussed. Transport properties are calculated by the canonical molecular dynamics technique for ions with Lennard-Jones cores. Assuming an external electric potential, th e chemical potential of individual ions can be balanced without the ne ed for a grand canonical procedure. The mobility of the counterion is affected by the surface charge density. At a high surface charge, the mean square axial displacement of the counterion calculated is lower t han the bulk value due to its high concentration near the charged wall . (C) 1998 Elsevier Science S.A. All rights reserved.