Self-Diffusion Activation Energies of
1-methyl-3-pentylimidazolium chloride using Compensated Arrhenius Equation with
Molecular Dynamics
Fowkes, Melissa; Wheeler,
Ralph A.; Mackoy, Travis
Department of Chemistry and
Biochemistry
Duquesne University
If ionic conductivities can
be increased, ionic liquids could replace volatile electrolytes currently used
in lithium ion batteries. Molecular Dynamics simulations have been performed to
investigate the structure and dynamics of 1-methyl-3-pentylimidazolium chloride
at different temperatures. The dynamics of the
system were characterized by defining the mean squared displacement (MSD) from
the dynamics trajectories. Diffusion coefficients were determined using the
Einstein equation for diffusion over a distance and compared to published
experimental values. A compensated Arrhenius formalism that scales out the
temperature dependence of the dielectric constant in the exponential prefactor
was then used to determine the activation energy for diffusion.
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