Solvation free energy profile of the SCN- ion across the water-1,2-dichloroethane liquid/liquid interface. A computer simulation study

Maria Darvas, Miguel Jorge, M. Natalia D. S. Cordeiro, Pal Jedlovszky

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30 Downloads (Pure)

Abstract

The solvation free energy profile of a single SCN- ion is calculated across the water-1,2-dichloroethane liquid/liquid interface at 298 K by the constraint force method. The obtained results show that the free energy cost of transferring the ion from the aqueous to the organic phase is about 70 kJ/mol, The free energy profile shows a small but clear well at the aqueous side of the interface, in the subsurface region of the water phase, indicating the ability of the SCN- ion to be adsorbed in the close vicinity of the interface. Upon entrance of the SCN- ion to the organic phase a coextraction of the water molecules of its first hydration shell occurs. Accordingly, when it is located at the boundary of the two phases the SCN- ion prefers orientations in which its bulky S atom is located at the aqueous side, and the small N atom, together with its first hydration shell, at the organic side of the interface.

Original languageEnglish
Pages (from-to)11140-11146
Number of pages7
JournalJournal of Physical Chemistry C
Volume115
Issue number22
Early online date17 May 2011
DOIs
Publication statusPublished - 9 Jun 2011

Keywords

  • solvation free
  • energy profile
  • scn- ion
  • water-1
  • 2-dichloroethane liquid/liquid interface
  • computer simulation study

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