  We present a computational microscopy analysis (targeted molecular dynamics
simulations) of the structure and performance of conductive metal organic
framework (MOF) electrodes in supercapacitors with room temperature ionic
liquids. The molecular modeling predicts the characteristic shapes of the
potential dependence of electrode capacitance, relying on the structure of MOF
electrodes and particularly how ions transport and reside in MOFs under
polarization. Transmission line model was adopted to characterize the charging
dynamics process and build up a bridge to evaluate the capacitive performance
of practical supercapacitor devices at macroscale from the simulation-obtained
data at nanoscale. Such nanoscale-to-macroscale analysis demonstrates the
potential of MOF supercapacitors for achieving unprecedentedly high volumetric
energy and power densities. The investigation gives molecular insights into the
preferred structures of MOF for achieving these results, which could provide a
blueprint for future experimental characterization of these new systems.
