Nanostructural Organization in a Biredox Ionic Liquid

03 November 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Ionic liquids generally display peculiar structural features that impact their physical properties, such as the formation of polar and apolar domains. Recently, ionic liquids functionalized with anthraquinone and TEMPO redox groups were shown to increase the energy storage performance of supercapacitors, but their structure was not characterized so far. In this work we use polarizable molecular dynamics to study the nanostructuration of such biredox ionic liquids. We show that TEMPO nitroxyl functions tend to aggregate, while the anthraquinone groups favor stacked arrangements. The latter eventually percolate through the whole liquid, which sheds some light on the mechanisms at play within biredox ionic liquids-based supercapacitors.


ionic liquids
molecular dynamics
medium-range ordering

Supplementary materials

Force field details
Details of the polarizable force field


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