Designing porous electrode structures for supercapacitors using quenched MD simulations

Recently, supercapacitors with hierarchical porous structured electrodes are gaining a lot of research interest due to their unique qualities such as high power, durability and eco-friendly nature. In this study, porous structured electrodes were generated using quenched molecular dynamics (QMD) simulations, that can provide high energy density by virtue of high porosity. Here, three different quench rates (16, 8 and 4 K/ps) were applied on liquid carbon system to generate different porous structures. It was observed that at 4000 K, the carbon atoms become disorderly bonded and arranges themselves in an ordered hexagonal ring sheets after the completion of quenching process at 300 K. The porous carbon structures were visualized by contour surface mesh. The pore size distribution showed an increase of 62% on decreasing the quench rate from 16 K/ps to 4 K/ps. These light-weight porous carbon structures may also be tested for mechanical and electrical performances, which can have future implications as electrodes for supercapacitor.