Wednesday, July 9, 2014

Abstract- Melissa Fowkes

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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