Polarizable molecular dynamics simulations on the conductivity of pure 1-methylimidazolium acetate systems

The protic ionic liquid 1-methylimidazolium acetate is in equilibrium with its neutral species 1-methylimidazole and acetic acid. Although several experimental data indicate that the equilibrium favors the neutral species, the system exhibits a significant conductivity. We developed a polarizable force field to describe the ionic liquid accurately and applied it to several mixtures of the neutral and charged species. In addition to comparing single values, such as density, diffusion coefficients, and conductivity, with experimental data, the complete frequency-dependent dielectric spectrum ranging from several MHz to THz can be used to determine the equilibrium composition of the reaction mentioned above.

Automated summary

This study investigates the equilibrium between the neutral and charged species of the protic ionic liquid 1-methylimidazolium acetate, finding that despite experimental data indicating a preference for the neutral species, the system exhibits significant conductivity. By developing a polarizable force field and utilizing frequency-dependent dielectric spectrum, the equilibrium composition of the reaction mentioned above can be accurately determined.