Characterization of quenched MD simulated porous carbon electrodes for supercapacitors

Pore architecture in porous materials is an important characteristics to determine energy and power densities of energy storage and conversion devices. Characterization techniques, such as BET, BJH, DFT, etc. either overestimates the data or is computationally expensive. To the best of authors’ knowledge, no known existing techniques are present that can measure pore interconnectivity for exclusively microporous carbon. We utilised the power of MD simulation to provide pathway for experimentalists in developing techniques for measurement of pore interconnectivity. A systematic exploration of quenched molecular dynamics (QMD) simulations followed by a thorough characterization for understanding the pore architecture of electrode structures with varying pore sizes was performed. We have developed a new sphere pore modelling technique for the identification of pore interconnectivity based on throats that will allow ions to move in and out of the pores during charging and discharging respectively. New parameters, namely coordination coefficient and throat aspect ratio which quantifies networking and homogeneity of the pores and throats, respectively, were introduced. Decreasing the annealing temperatures, it was observed that the coordination coefficient increased by 18.5 % and throat aspect ratio decreased by 2%. The proposed method and outcomes of this study may help experimentalists in developing new characterization technique particular aimed at estimating pore connectivity.