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Solvent Dynamic Simulations for Aqueous Solutions

Of the models of water chosen as practical for MD simulation work, the central [Pg.163]

The time-average positions for Mg, F , Cs, and I can be seen in Fig. 2.64. For the arrangement is octahedral but for F there is only a small preference for octahedral coordination. On the other hand, Cs and I are firmly octahedral. As one goes outward past 400 pm, the preferential orientation is gone except for Li and this seems to form a second shell. It must be again stressed that the numbers are all time-averaged (coordination) numbers and have only a tenuous relation to the time-dependent hydration numbers. [Pg.163]

It is possible to calculate diffusion coefficients by computing the mean square displacement distance and dividing by 6t. [The basic relation here is the Einstein-Smoluchowski equation (Section 4.2.6)]. The values are surprisingly good and are shown in Table 2.26. [Pg.163]

Both transition times, reorientation of water near the ion and translation, can be calculated. The value for the reorientation time of I is 5 2 ps this is a low value because of the weak field in the water arising from the large size of r. The hindered [Pg.163]

The work of Guardia and Padro in applying MD to solvation is of particular interest because of the attention given to simulations oriented to the actual calculations [Pg.164]


See other pages where Solvent Dynamic Simulations for Aqueous Solutions is mentioned: [Pg.163]   
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