Modeling structural morphology of microporous carbons by reverse Monte Carlo

We present a realistic model of carbon pore morphologies based on molecular simulation. Reverse Monte Carlo (RMC) techniques are used to generate mode l carbon structures composed of rigid carbon basal plates. Arrangement of t he carbon plates is driven by a systematic refinement of simulated carbon-c arbon radial distribution functions to match experiment. The RMC procedure was first tested by comparing a model output structure to a hypothetical in put structure generated through molecular dynamics techniques. Structural c haracteristics of the RMC model such as porosity, surface area, pore-size d istribution, and surface-averaged energy distributions were in close agreem ent with those for the input structure, thus validating the RMC method. We also studied the structural characteristics of a model output generated fro m a real, activated mesocarbon microbead (a-MCMB). The porosity, surface ar ea, and simulated Nz isotherm are compared with experiment. Nitrogen adsorp tion isotherms for our model carbon structures, generated by grand canonica l MC techniques, show a pore morphology that is generally non-slit-like and highly connected with evidence of localized capillary condensation occurri ng in regions with pores of around 14.5 Angstrom and higher.