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Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

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    0456662 - ÚCHP 2016 ES eng C - Conference Paper (international conference)
    Moučka, F. - Smith, W.R. - Nezbeda, Ivo
    Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
    Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 93-94. ISBN N.
    R&D Projects: GA ČR GA15-19542S
    Institutional support: RVO:67985858
    Keywords : chemical potentials * molecular simulations * polarizable force fields
    Subject RIV: CF - Physical ; Theoretical Chemistry
    http://rua.ua.es/dspace/bitstream/10045/50110/1/Book_of_Abstracts_EQUIFASE_X_2015.pdf

    We have demonstrated the use of a computationally efficient algorithm for calculations of a number of importnat thermodynamic properties We have used this approach to compute the predictions at ambient conditions for aqueous NaCl solutions of the polarizable AH/BK3 FF of Kiss and Baranyaiand the AH/SWM4—DP FF of Lamoureux and Roux for the concentration dependence of the electrolyte and solvent chemical potentials, and for the electrolyte activity coefficient, in addition to the solid chemical potential and the solubility. We calculated the chemical potential of pure water at ambient conditions for each polarizable FF and we have also calculated the concentration dependence of the solution specific volume, and compared all results with those of the non-polarizable FF of Joung and CheathamXcite compatible with SPC/E water (JC) and with the experimental quantities.
    Permanent Link: http://hdl.handle.net/11104/0257155
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    SKMBT_C22016021512091.pdf1799.7 KBPublisher’s postprintopen-access
     
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