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Potassium ion surrounded by aromatic rings: molecular dynamics of the first solvation shell

  • Margarita Albertí
  • Antonio Aguilar
  • Jorge M. C. MarquesEmail author
Regular Article

Abstract

We study the potassium ion in non-polar environments due to the interaction with aromatic rings, which is relevant to get insight on the selectivity of several biochemical processes. In concrete, we performed molecular dynamics simulations of the first solvation shell of K+ surrounded by either benzene (Bz) or hexafluorobenzene (HFBz) molecules. The global intermolecular interaction for these clusters has been decomposed in Bz-Bz (or HFBz-HFBz) and in K+-Bz (or K+-HFBz) contributions, using a potential model based on different decompositions of the molecular polarizability of the solvent molecule (Bz or HFBz). For the molecular dynamics simulations, we used as starting geometries the low-energy structures of the K+-(Bz) n (n = 3,4) and K+-(HFBz) n (n = 8,9) clusters that were obtained in our previous global optimization studies [J.M.C. Marques, J.L. Llanio-Trujillo, M. Albertí, A. Aguilar, F. Pirani, J. Phys. Chem. A 116, 4947 (2012); J.M.C. Marques, J.L. Llanio-Trujillo, M. Albertí, A. Aguilar, F. Pirani, J. Phys. Chem. A 117, 8043 (2013)]; a total of 11 starting geometries were employed (including the 4 global minima): 4 (4) for K+-(Bz)3 (K+-(Bz)4) and 2 (1) for K+-(HFBz)8 (K+-(HFBz)9). We have found that all the K+-(Bz)3 local minimum structures isomerise to form the lowest-energy aggregate at T< 20 K. As for K+-(Bz)4, such kind of isomerisation is only observed at T> 90 K for two of the local minima; the highest-energy minimum, that corresponds to a K+-(Bz)4 structure with a Bz molecule placed in the second solvation shell, tends to dissociate before it can isomerise. In the case of K+-(HFBz)8 (or K+-(HFBz)9), the dissociation only occurs at higher temperatures, i.e., T = 260 K (or T = 210 K). By lowering the temperature of the simulation after the dissociation of K+-(HFBz)9, one observes the formation of the global minimum structure of K+-(HFBz)8.

Keywords

Clusters and Nanostructures 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Margarita Albertí
    • 1
  • Antonio Aguilar
    • 1
  • Jorge M. C. Marques
    • 2
    Email author
  1. 1.IQTCUB, Departament de Química FísicaUniversitat de BarcelonaBarcelonaSpain
  2. 2.Departamento de QuímicaUniversidade de CoimbraCoimbraPortugal

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