Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging

He, Yadong; Qiao, Rui; Vatamanu, Jenel; Borodin, Oleg; Bedrov, Dmitry; Huang, Jingsong; Sumpter, Bobby G.

doi:10.1021/acs.jpclett.5b02378

Title: Importance of Ion Packing on the Dynamics of Ionic Liquids during Micropore Charging

Journal Article · Mon Dec 07 04:00:00 UTC 2015 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.5b02378 · OSTI ID:1261497

He, Yadong ^[1]; Qiao, Rui ^[1]; Vatamanu, Jenel ^[2]; Borodin, Oleg ^[3]; Bedrov, Dmitry ^[2]; Huang, Jingsong ^[4]; Sumpter, Bobby G. ^[4]

Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Univ. of Utah, Salt Lake City, UT (United States)
U.S Army Research Lab., Adelphi, MD (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

In 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 m²/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. Moreover, 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. Finally, 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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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1261497

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 1 Vol. 7; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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