Computer Simulations of Reorientation Times

The most well-documented effects of ions on the dynamics of the solvent obtained by computer simulations pertain to the residence times of the water molecules in the hydration shells of the ions as listed already in Table 5.4. Much less information resulted from computer simulations regarding the reorientation dynamics of the water molecules for comparison with the experimental results in Table 5.5, and hardly anything regarding the dynamics of nonaqueous solvent molecules in the solvate shells of ions. 

The reorientation times in the first hydration shell relative to those in bulk water, Tw(i)o/r were obtained by Balbuena et al. [143] from semi-continuum molecular dynamics by means of the SPC/E water model (500 water molecules per ion). On the assumption of a coordination number of = 6, the are 5.0 for Na% 

Divalent cations, on the other hand, have ratios larger than 1, but there 

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