The ionic solution structure of Ca and Cl ions in slit-shaped hydrophobic nanopores of pore widths w of 0.6, 1.2, and 1.8 nm was studied by canonical Monte Carlo simulation. The ionic solution in the pore of w = 0.6 nm shows unique hydration structure. A pentagonal hydration structure of a Ca ion is observed, being completely different from the bulk ionic solution. The Ca ions are surrounded by a more tightly hydrogen-bonded water molecular shell than the bulk solution. On the contrary, the Cl ions have a more diffuse hydration shell than the bulk solution.
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Ohba et al. (2009) studied this question.
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