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Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
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SYSNO ASEP 0456662 Document Type C - Proceedings Paper (int. conf.) R&D Document Type The record was not marked in the RIV Title Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields. Author(s) Moučka, F. (CZ)
Smith, W.R. (CA)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAISource Title Book of Abstracts. - Ozarow Mazowiecki : Nobell Compressing sp. z o.o, 2015 / Kosinsky K. ; Urbanczyk M. ; Žerko S. - ISBN N. Pages s. 93-94 Number of pages 2s. Publication form Online - E Language eng - English Country ES - Spain Keywords chemical potentials ; molecular simulations ; polarizable force fields Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA15-19542S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2016
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