Charge effects on hindrance factors for diffusion and convection of solute in pores I

The transport of a spherical solute through a long circular cylindrical pore filled with an electrolyte solution is studied numerically, in the presence of constant surface charge on the solute and the pore wall. Fluid dynamic analyses were carried out to calculate the flow field around the solute in the pore to evaluate the drag coefficients exerted on the solute. Electrical potentials around the solute in the electrolyte solution were computed based on a mean-field theory to provide the interaction energy between the charged solute and the pore wall. Combining the results of the fluid dynamic and electrostatic analyses, we estimated the rate of the diffusive and convective transport of the solute across the pore. Although the present estimates of the drag coefficients on the solute suggest more than 10% difference from existing studies, depending on the radius ratio of the solute relative to the pore and the radial position of the solute center in the pore, this difference leads to a minor effect on the hindrance factors. It was found that even at rather large ion concentrations, the repulsive electrostatic interaction between the charged solute and the pore wall of like charge could significantly reduce the transport rate of the solute.