Properties of Aqueous Electrolytes within Narrow Slit-Shaped Pores

We report equilibrium molecular dynamics simulation results for structural and dynamic properties of aqueous electrolyte solutions confined within narrow pores. The slit-shaped pores are carved from cristobalite silica, corundum alumina, magnesium oxide, and other materials. The pore width is in the range 0.8 -- 2.0 nm. The aqueous solutions contain NaCl, CsCl, CaCl$_{2}$, and SrCl$_{2}$ electrolytes at 1M concentration or larger. Equilibrium simulations are performed at ambient conditions within the NVT ensemble. The data suggest the formation of layered structures, which are consistent with results obtained for thin films of solution supported on free-standing surfaces. However, confinement enhances the differences in transport properties observed between those ions that are near the solid and those at the pore center. Because the self-diffusion coefficient is faster as the distance from the solid increases, the ions that are at the pore center diffuse more quickly through the pore than those adsorbed closer to the wall. Thus our results could be used to design membranes to separate, e.g., aqueous NaCl from CsCl solutions.