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

0456662 - ÚCHP 2016 ES eng C - Konferenční příspěvek (zahraniční konf.)
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.
Grant CEP: GA ČR GA15-19542S
Institucionální podpora: RVO:67985858
Klíčová slova: chemical potentials * molecular simulations * polarizable force fields
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
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.
Trvalý link: http://hdl.handle.net/11104/0257155