Molecular dynamics simulations of concentrated aqueous electrolyte solutions

Carles Calero, Jordi Faraudo, Marcel Aguilella-Arzo

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    14 Citations (Scopus)

    Abstract

    Transport properties of concentrated electrolytes have been analysed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical conductivity and transport numbers of electrolytes containing monovalent (KCl), divalent (MgCl2), a mixture of both (KCl+MgCl 2) and trivalent (LaCl3) cations have been obtained from simulations of he electrolytes in electric fields of different magnitude. The results obtained for different simulation parameters have been discussed and compared with experimental measurements of our own and from the literature. The electroosmotic flow of water molecules induced by the ionic current in different cases has been calculated and interpreted with the help of the hydration properties extracted from the simulations. © 2011 Taylor & Francis.
    Original languageEnglish
    Pages (from-to)123-134
    JournalMolecular Simulation
    Volume37
    Issue number2
    DOIs
    Publication statusPublished - 1 Jan 2011

    Keywords

    • electrokinetic phenomena
    • electroosmotic flow
    • ionic transport
    • molecular dynamics

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