Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations

Darvas, Maria and Jorge, Miguel and D. S. Cordeiro, M. Natalia and Jedlovszky, Pal (2014) Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations. Journal of Molecular Liquids, 189. 39–43. ISSN 0167-7322 (https://doi.org/10.1016/j.molliq.2013.05.029)

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Abstract

The transfer of ions and neutral particles through water/organic interfaces has been widely studied in the last few decades by both experimental and theoretical methods. The reason for the never ceasing interest in this field is the importance of transport phenomena in electrochemistry, biochemistry and separation science. In the current paper the solvation Helmholtz free energy profile of a methane molecule is presented, with respect to the intrinsic (i.e., real, capillary wave corrugated) interface of water and 1,2-dichloroethane, as obtained from constrained molecular dynamics simulations. The results of the current calculation are analysed in comparison with the solvation free energy profile of the chloride ion across the same interface.

ORCID iDs

Darvas, Maria, Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725, D. S. Cordeiro, M. Natalia and Jedlovszky, Pal;
  • Item type:Article
    ID code:47868
    Dates:
    Date
    Event
    January 2014
    Published
    21 June 2013
    Published Online
    Notes:NOTICE: this is the author’s version of a work that was accepted for publication in Journal of Molecular Liquids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Liquids, [VOL 189, (01/01/14)] DOI: 10.1016/j.molliq.2013.05.029
    Subjects:Science > Chemistry
    Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:07 May 2014 11:01
    Last modified:11 Nov 2024 10:40
    URI:https://strathprints.strath.ac.uk/id/eprint/47868
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