Monte Carlo simulations of simple gases adsorbed onto graphite and molecular models of activated carbon

We had performed GCMC simulations to study the adsorption isotherms, the isosteric heats of argon, methane, nitrogen, carbon dioxide, methanol and water adsorption on molecular models of activated carbons at their boiling points in order to understand the contributions of the different functional groups of the adsorbent sites in the adsorption process. We had found that the values obtained from the simulations are in excellent agreement with those obtained in experiments on real activated carbons, which shows the validity of the model proposed here. In this way we can conclude that this type of model is very useful for studying adsorption mechanisms at the microscopic level. It was also observed that the mechanism of adsorption of polar and non-polar species is very different since solid–fluid and fluid–fluid interactions differ markedly.