NONNEUTRALITY IN A CHARGED CAPILLARY

Grand canonical Monte Carlo simulations are reported for ions inside a charged cylindrical pore. A single ion deletion/insertion method is adopted which allows individual ions to be in equilibrium with an external solution. The charges of the ions inside the pore, however, do not balance those on the wall. This non-neutrality phenomenon ap rees with molecular dynamics simulation results, and in the case of a spherical pore geometry, with GCMC results. The correlations of this non-neutrality with the surface charge density, the pore size, and the simulation cell length are discussed.