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We present a computational microscopy analysis (targeted molecular dynamicssimulations) of the structure and performance of conductive metal organicframework (MOF) electrodes in supercapacitors with room temperature ionicliquids. The molecular modeling predicts the characteristic shapes of thepotential dependence of electrode capacitance, relying on the structure of MOFelectrodes and particularly how ions transport and reside in MOFs underpolarization. Transmission line model was adopted to characterize the chargingdynamics process and build up a bridge to evaluate the capacitive performanceof practical supercapacitor devices at macroscale from the simulation-obtaineddata at nanoscale. Such nanoscale-to-macroscale analysis demonstrates thepotential of MOF supercapacitors for achieving unprecedentedly high volumetricenergy and power densities. The investigation gives molecular insights into thepreferred structures of MOF for achieving these results, which could provide ablueprint for future experimental characterization of these new systems.

Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes