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.

我们进行了GCMC模拟，以研究活性炭在其沸点上的分子模型上的吸附等温线，氩气，甲烷，氮气，二氧化碳，甲醇和水的等温吸附，以了解其不同官能团的贡献。吸附过程中的吸附位。我们已经发现，从模拟中获得的值与在真实活性炭上的实验中获得的值非常一致，这表明此处提出的模型的有效性。这样，我们可以得出结论，这种类型的模型对于在微观水平上研究吸附机理非常有用。还观察到，极性和非极性物质的吸附机理非常不同，因为固液相互作用和液液相互作用明显不同。