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

Darvas, Maria and Jorge, Miguel and Cordeiro, M. Natalia D. S. and Jedlovszky, Pal (2011) Solvation free energy profile of the SCN- ion across the water-1,2-dichloroethane liquid/liquid interface. A computer simulation study. Journal of Physical Chemistry C, 115 (22). pp. 11140-11146. ISSN 1932-7447

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    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.

    Author(s):Darvas, Maria, Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, Cordeiro, M. Natalia D. S. and Jedlovszky, Pal
    Item type:Article
    ID code:42564
    Notes:This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in the Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/jp2018605.
    Keywords:solvation free, energy profile, scn- ion, water-1, 2-dichloroethane liquid/liquid interface, computer simulation study, Chemical engineering, Surfaces, Coatings and Films, Energy(all), Physical and Theoretical Chemistry, Electronic, Optical and Magnetic Materials
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 15:12
    Last modified:15 Aug 2019 01:24
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42564
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