Molecular modeling and adsorption properties of porous carbons Original Research Article

In this work, we calculate the adsorption isotherms and isosteric heat of argon in molecular models of saccharose coke obtained via the Hybrid Reverse Monte Carlo method. In the first route (method A), the molecular models were built by considering only carbon atoms, and all other heteroatoms present were neglected. In the second route (method B), the molecular models were built by considering carbon and hydrogen atoms. We find that the models obtained via method B have smaller pores as compared to the models obtained via method A. This is reflected in the adsorption properties. The amount adsorbed is less in models obtained via method B as compared to method A. We also find that the isosteric heat calculated in the models obtained via method B match the experimental data more closely as compared to models obtained from method A.