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Diffusion coefficients in ionic liquids: relationship to the viscosity.

Richard Brookes1, Alun Davies, Gyanprakash Ketwaroo

  • 1Chemistry Department, University of Oxford, South Parks Road, OX1 3QZ, UK.

The Journal of Physical Chemistry. B
|July 21, 2006
PubMed
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Computer simulations reveal ions diffuse differently in molten salts. Some ions move alone, while others, like trivalent cations, retain their coordination shell, impacting their diffusion behavior.

Area of Science:

  • Physical Chemistry
  • Computational Materials Science
  • Ionic Liquids

Background:

  • Understanding ion transport in molten salts is crucial for applications like batteries and nuclear waste management.
  • The Stokes-Einstein relation traditionally links diffusion coefficient, viscosity, and particle size, but its applicability to complex ionic systems is debated.

Purpose of the Study:

  • To investigate the relationship between diffusion coefficient and viscosity for various ions in molten alkali halides using computer simulations.
  • To determine the effective hydrodynamic radius of diffusing ions and compare it with their intrinsic and coordination shell radii.

Main Methods:

  • Molecular dynamics simulations were employed to model ion diffusion in a representative molten alkali halide system.
  • The diffusion coefficient was calculated from the mean squared displacement of ions over time.

Related Experiment Videos

  • The hydrodynamic radius was derived by comparing the simulated diffusion coefficients with the solvent viscosity.

    • Main Results:

    • Potassium (K+) and chloride (Cl-) ions exhibited diffusion consistent with isolated spherical particles.
    • Trivalent cations (Sc3+, Y3+, La3+) diffused with their intact coordination shells, behaving as larger entities.
    • The differing diffusion behaviors correlated with the ratio of coordination shell relaxation time to solvent structural relaxation time.

    Conclusions:

    • The study demonstrates that ions in molten salts can diffuse either as bare ions or with their solvation shells.
    • The dynamics of the coordination shell relative to solvent dynamics dictate the effective size and transport mechanism of ions.
    • These findings provide insights into ion transport mechanisms in complex ionic liquids, relevant for electrochemical applications.