Monte Carlo simulations of electrical double-layer formation in nanopores

摘要: The formation of the electrical double layer (EDL) in an aqueous solution contact with charged solid surfaces a slit-type nanopore has been simulated by grand canonical Monte Carlo (GCMC) and (CMC) methods. In GCMC simulations, primitive EDL model which water is considered as continuum ions are hard spheres used. results found to be slightly different from those predicted Gouy–Chapman at low electrolyte concentration surface charge density. were then used initial condition for CMC simulations nonprimitive composed molecular (four-point transferable intermolecular potential, together fluctuating model), cations (Na+), anions (Cl−). provides very view atomic level. For example, single molecules, instead counterions, strongly adsorbed on negatively ...