Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models

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We investigated the dynamic properties of alkali halide solutions (NaCl, NaF, NaBr, NaI, LiCl, and KCl) using molecular dynamics simulations and several non-polarisable, polarisable, and scaled-charge models. The concentration dependence of shear viscosity was obtained with low statistical uncertainties to allow for calculation of the viscosity Jones-Dole B-coefficients. No prior values are available for the B-coefficients from molecular simulations of fully atomistic models for electrolyte solutions. In addition, we obtained diffusion coefficients with rigorous finite-size corrections to access ion mobilities; these provide insights on single ion hydration behaviour. We find that all models studied, even polarisable and scaled-charge models, quantitatively over-predict water structuring but qualitatively follow the experimentally determined Hofmeister series. All ion models considered are kosmotropes based on their calculated B-coefficient and diffusion coefficients, even for ions experimentally found to be chaotropes. These observations indicate that the water-ion interactions in these models are not adequately represented; additional interactions such as charge transfer must be incorporated in future models in order to better represent electrolyte solution properties.

Original languageEnglish (US)
Pages (from-to)3538-3549
Number of pages12
JournalMolecular Physics
Issue number23-24
StatePublished - Dec 17 2019

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


  • Electrolyte solutions
  • diffusion
  • hofmeister series
  • hydration
  • molecular dynamics
  • specific ion effects
  • viscosity


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