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

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