Double-layer capacitance for a charged surface

Supercapacitors are a key technology for the energy storage requirements of future energy systems. A primary problem of supercapacitors is their limited energy density, but new electrode materials and electrode designs might help to overcome this limitation. Numerical modelling can be a valuable tool in this challenge, although realistic ab initio calculations are usually very cumbersome. In this work, we show that electric double-layer capacitors can be modelled to good accuracy by a coarse-grained sampling of the electrolyte’s configuration space rather than using full molecular dynamics simulations. This saves considerable computation time, and it allows for processing more materials and more complicated systems with modest computational effort.