Structurally realistic carbide-derived carbon model in annealing molecular dynamics methodology with analytic bond-order potential

Abstract

A realistic carbide-derived carbon (CDC) model is developed with the analytic bond-order potential (ABOP) using annealing molecular dynamics methodology. ABOP, predominantly used to study crystalline carbon structures, has been applied to produce structurally accurate amorphous carbon structures. The features of the simulated structures have been compared with those experimentally determined from chemically synthesized amorphous CDC materials. Notably, the structural changes observed by varying simulation temperatures closely agree with the trend observed in experiments with the variation of chlorination temperature. The Arrhenius model establishes the similitude between the simulated amorphous carbon structures and their experimental reports, relating the simulation annealing temperature with the experimental chlorination temperature. The atomistic model of porous carbon structures will facilitate their investigation and optimization in the application of gas storage and energy storage devices.