Investigation of methane adsorption in kaolinite–methanol intercalation complex interlayer by Monte Carlo simulations

The methane adsorption at room temperature in the interlayer of kaolinite–methanol complex (Kln–Me) with different methanol content is investigated grand canonical Monte Carlo (GCMC) simulation. mechanism and structure intercalated kaolinite (Kln) proposed, effect on by Kln–Me discussed. results indicate that Kln mostly physical non-bonded energy. spacing ( d) optimized DREIDING force field good agreement experimental data measured X-ray diffraction. configuration, properties, isotherms are obtained for eight systems number (2–20) molecules space. By comparing molecules, we discover interplay factors influencing interlayer, especially free volume. It found capacity can be enhanced inserting into its interlayer. This analysis also underscores GCMC simulation as a viable tool to calculate kaolinite/organic intercalation composites potential applications.