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164 CHAPTER 2

Fig. 2.64. Three-dimensional drawings of the projections of the oxygen atom positions
2+
of the six and eight nearest-neighbor water molecules around Mg and and
and respectively, onto the xy plane of a coordinate system. The drawings are
18
calculated from MD simulations of 1.1 molal as well as 2.2 molal cs and
solutions. (Reprinted from K. Heinzinger and G. Palinkas, “Computer Simulation
of Ion Solvent Systems,” in The Chemical Physics of Solvation, Part A, R. R. Dogo-
nadze, E. Kalmar, A. A. Kornyshev, and J. Ulstrup, eds., Elsevier, New York, 1985.)
translation can also be calculated and the frequencies of movement are found to be in
the range of the librational modes for water. moves faster than because it moves
almost bare of water. drags with it its hydration number waters.
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