Replica Ornstein-Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model Membranes.

ABSTRACT

By means of replica Ornstein-Zernike theory (supplemented in a few cases by Monte Carlo simulations) we examined the distribution of an annealed primitive model +1-1 electrolyte in a mixture with uncharged hard spheres, or another model +1-1 or +2-1 electrolyte inside and outside the quenched vesicles, decorated by a model membrane, and across the membrane phase. We explored the influence of the size and charge of the annealed fluid on the partition equilibrium, as well as the effect of the vesicle size and membrane interaction parameters (repulsive barrier height, attractive depth, and membrane width). A hydrophobic cation, present in the mixture with NaCl, slightly enhanced the concentration of sodium ions inside the model vesicle, compared to pure NaCl solution. The replica theory was in good agreement with computer simulations and as such adequate for studying partitioning of small and hydrophobic ions or hydrophobic solutes across model membranes.