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Journal article
Solvent Polarity Governs Ion Interactions and Transport in a Solvated Room-Temperature Ionic Liquid
The journal of physical chemistry letters, v 8(1), pp 167-171
05 Jan 2017
PMID: 27966964
Abstract
We explore the influence of the solvent dipole moment on cation-anion interactions and transport in 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl), [BMIM
][Tf2N
]. Free energy profiles derived from atomistic molecular dynamics (MD) simulations show a correlation of the cation-anion separation and the equilibrium depth of the potential of mean force with the dipole moment of the solvent. Correlations of the ion diffusivity with the dipole moment and the concentration of the solvent were further demonstrated by classical MD simulations. Quasi-elastic neutron scattering experiments with deuterated solvents reveal a complex picture of nanophase separation into the ionic liquid-rich and solvent-rich phases. The experiment corroborates the trend of concentration- and dipole moment-dependent enhancement of ion mobility by the solvent, as suggested by the simulations. Despite the considerable structural complexity of ionic liquid-solvent mixtures, we can rationalize and generalize the trends governing ionic transport in these complex electrolytes.
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Details
- Title
- Solvent Polarity Governs Ion Interactions and Transport in a Solvated Room-Temperature Ionic Liquid
- Creators
- Naresh C Osti - Chemical and Engineering Materials Division, Oak Ridge National Laboratory , PO Box 2008 MS6455, Oak Ridge, Tennessee 37831, United StatesKatherine L Van Aken - Department of Materials Science and Engineering, and A. J. Drexel Nanomaterials Institute, Drexel University , 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, United StatesMatthew W Thompson - Department of Chemical and Biomolecular Engineering, Vanderbilt University , 2201 West End Avenue, Nashville, Tennessee 37235, United StatesFelix Tiet - Department of Chemical and Biomolecular Engineering, Vanderbilt University , 2201 West End Avenue, Nashville, Tennessee 37235, United StatesDe-En Jiang - Department of Chemistry, University of California , 900 University Avenue, Riverside, California 92521, United StatesPeter T Cummings - Department of Chemical and Biomolecular Engineering, Vanderbilt University , 2201 West End Avenue, Nashville, Tennessee 37235, United StatesYury Gogotsi - Department of Materials Science and Engineering, and A. J. Drexel Nanomaterials Institute, Drexel University , 3141 Chestnut Street, Philadelphia, Pennsylvania 19104, United StatesEugene Mamontov - Chemical and Engineering Materials Division, Oak Ridge National Laboratory , PO Box 2008 MS6455, Oak Ridge, Tennessee 37831, United States
- Publication Details
- The journal of physical chemistry letters, v 8(1), pp 167-171
- Publisher
- American Chemical Society; Washington, DC
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000391653200026
- Scopus ID
- 2-s2.0-85018475944
- Other Identifier
- 991014878194604721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- Physics, Atomic, Molecular & Chemical