Grand canonical Monte Carlo simulations on aqueous solutions of sodium chloride and sodium DNA: excess chemical potentials and sources of nonideality in electrolyte and polyelectrolyte solutions

Abstract

Grand canonical Monte Carlo computer simulations on [NaCl] aq and [NaDNA] aq in the presence of added salt are reported. The results for the simple electrolyte indicate that a (12,6,1) potential function for the ions in a solvent treated as a dielectric continuum supplemented with a Gurney correction term for desolvation describes the behavior of activity coefficients as a function of concentration quite well over a concentration range of 5-500 mM