Realistic molecular models for saccharose-based carbons

We used a simulation protocol based on reverse Monte Carlo that we had developed in a previous work to build models for three carbons produced by the pyrolysis of saccharose and subsequent heat treatment at three different temperatures. In order to characterize the resulting models, we calculated the radial distribution function and the pore size distribution of the three structures. From this analysis, we found that the size of the graphene layers increases with the treatment temperature and that the carbons treated at higher temperatures present longer-range correlations. The short-range structural properties are in excellent agreement with HRTEM image analysis results. We performed grand canonical Monte Carlo (GCMC) simulations of nitrogen at 77 K in the resulting structural models to show how our models can be used to predict the effects of heterogeneity on the adsorption properties of carbons.