Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging
YD He and R Qiao and J Vatamanu and O Borodin and D Bedrov and JS Huang and BG Sumpter, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 36-42 (2016).
Molecular simulations of the diffusion of EMIM+ and TESI- ions in slit- shaped micropores under conditions similar to those during charging show that in pores that accommodate only a single layer of ions, ions diffuse increasingly faster as the pore becomes charged (with diffusion coefficients even reaching similar to 5 x 10(-9) m(2)/s), unless the pore becomes very highly charged. In pores wide enough to fit more than one layer of ions, ion diffusion is slower than in the bulk and changes modestly as the pore becomes charged. Analysis of these results revealed that the fast (or slow) diffusion of ions inside a micropore during charging is correlated most strongly with the dense (or loose) ion packing inside the pore. The molecular details of the ions and the precise width of the pores modify these trends weakly, except when the pore is so narrow that the ion conformation relaxation is strongly constrained by the pore walls.
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