Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies

This paper presents results of the reconstruction of a saccharose-based activated carbon (CS1000a) using hybrid reverse Monte Carlo simulation, recently proposed by Opletal et al. (2002). Interaction between carbon atoms in the simulation is modeled by an environment dependent interaction potential (EDIP) (Marks, 2002). The reconstructed structure shows predominance of sp² over sp³ bonding while significant proportion of sp hybrid bonding is also observed. The latter is compared with that obtained from argon adsorption at 87 K using our recently proposed characterization procedure (Nguyen and Bhatia, 2004), the finite wall thickness (FWT) model. Further, the authors determine self diffusivities of argon and nitrogen in the constructed carbon as functions of loading. It is found that while there is a maximum in the diffusivity with respect to loading, as previously observed by Pikunic et al. (2003), diffusivities in the present work are ten times larger than those obtained in the prior work due to the smaller pore size and lower porosity of carbon used by Pikunic et al.(2003).