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Faculty of Biology, Chemistry & Earth Sciences

Solid state chemistry – mesostructured materials: Juniorprofessor Dr. Mirijam Zobel

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Paper out on Nanoscale Confinement of ILs with Dr. Eric Meshot, Lawrence Livermore National Laboratory

X-ray scattering and MD simulations resolve structure of ILs in graphitic nanopores

Ionic liquids (ILs) promise far greater electrochemical performance compared to aqueous systems, yet key physicochemical properties governing their assembly at interfaces within commonly used graphitic nanopores remain poorly understood. In this work, we combine synchrotron X-ray scattering with first-principles molecular dynamics simulations to unravel key structural characteristics of BMIM-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([TFSI]) ionic liquids confined in carbon slit pores. X-ray scattering reveals selective pore filling due to size exclusion and disruption in the IL intermolecular structure in filled pores, corroborated by first-principles simulations. Despite significant deviations in structure under confinement, electrochemical stability remains intact, which is important for energy storage based on nanoporous carbon electrodes (e.g. supercapacitors).

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Pham, Tuan Anh; Coulthard, Riley; Zobel, Mirijam; Maiti, Amitesh; Buchsbaum, Steven; Loeb, Colin; Campbell, Patrick; Plata, Desiree; Wood, Brandon; Fornasiero, Francesco; Meshot, Eric
Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement
The Journal of Physical Chemistry Letters (2020), 11, XXX, 6150–6155
https://doi.org/10.1021/acs.jpclett.0c01810

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