Modelling of physical and chemical properties of activated carbons which affect methane adsorption mechanisms

Effect of important physical and chemical properties of activated carbons which affect the way methane adsorbs were studied. The Grand Canonical Monte Carlo (GCMC) simulations were used to study how the curvature and size of the platelets affect the mechanisms of methane adsorption process; and which role is played by the amount of oxygen present in activated carbons. Furthermore, Molecular dynamic (MD) simulations were carried out to study the effect of those properties on motion behavior of methane molecules during adsorption. The two simulations are very vital because they were able to exploit mechanisms which are difficult to obtain by using experiments alone. It was found that oxygen content, degree of curvature of platelets and size of basic structural units affected the availability of suitable methane binding sites in activated carbons and hence total methane adsorbed amount. Furthermore, the studied parameters were found to have impacts to the energy of interaction between activated carbons and methane, methane diffusion characteristics and amount of heat generated during adsorption process. It is concluded that the studied activated carbon properties hugely affect the way methane adsorbs and should be given attention during designing of the optimal adsorbent for methane adsorption.