Detailed structural models for activated carbons from molecular simulation

Abstract A detailed atomistic model of Calgon Co.’s bituminous coal-based activated carbon (BPL) was developed using an adaptation of the Hybrid Reverse Monte Carlo method. The resulting model was a highly heterogeneous carbon structure that had features consistent with experimental X-ray diffraction measurements. The microstructure of the model was characterized and Grand Canonical Monte Carlo simulations were used to examine the adsorptive properties of the model. These findings were compared with experimental measurements taken on samples of the real material. The results showed that the model provides a realistic description of the BPL’s microstructure and accurately predicts adsorptive behavior over a wide range of state conditions.