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Published in:
2013 | OriginalPaper | Chapter
Water (H2O) m or Benzene (C6H6) n Aggregates to Solvate the K + ?
Authors : Noelia Faginas Lago, Margarita Albertí, Antonio Laganà, Andrea Lombardi
Published in: Computational Science and Its Applications – ICCSA 2013
Publisher: Springer Berlin Heidelberg
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The main goal of this research is the rationalization of the structure and the energetics of K
+
-(C
6
H
6
)
n
-(H
2
O)
m
(n=1-4; m=1-6) aggregates for which the full intermolecular potential,
V
, is given as a combination of few leading effective interaction components. Despite the fact that the K
+
-(C
6
H
6
)
n
-(H
2
O)
m
systems are better considered as aggregates rather than solvated species, we find that the dynamics of the molecules surrounding the ion can be rationalized in terms of ”a first and a second solvation shell” centered on K
+
. The substitution of one C
6
H
6
by two or more molecules of H
2
O in the first solvation shell, has also been investigated in order to understand the role played by them in stabilizing certain structures. The interplay between molecules of the first and the second solvation shell has also been analyzed.