We have calculated the dielectric relaxation of water around an ion using molecular dynamics simulations. The collective motion of water near the ion showed fast relaxation, whereas the reorientational motion of individual water molecules does not have the fast component. The ratio of the relaxation time for the fast component and the bulk water was consistent with the experimental results, known as hyper-mobile water, for alkali halide aqueous solution.
We calculated three-dimensional distribution functions around a contact dimer composed of hard spheres immersed in a fluid composed of same-sized hard spheres calculated using a threedimensional Ornstein-Zernike equation with hypernetted-chain closure (3D-HNC-OZ theory). The results of the 3D-HNC-OZ theory were compared with those calculated using Monte Carlo simulations. Even though the packing fraction of solvent was high, such as in ambient water, the 3D-HNC-OZ theory gave semiquantitatively reasonable results. This means that the triplet distribution function was also calculated reasonably well, although the triplet distribution functions are not explicitly included in the equations of the 3D-HNC-OZ theory. However, the accuracy depended on the configuration of the solute. Our results are discussed in a biological context, such as molecular recognition and the stability of folded proteins.
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