Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays

Abstract

It is quite challenging to understand the details of the complex mechanisms involved in the swelling processes of clays such as montmorillonite as a function of relative humidity (RH), and the adsorption and transport processes of CO2 and CH4 in swelling clays. Here we present a review of the molecular simulation results for the swelling clay systems which not only compare well with the experimental data but also provide deep insights into the details of these mechanisms. The presence of CO2 and CH4 hardly affects the distribution and mobility of the interlayer water and ions in these systems. Under all conditions, the stable basal d-spacing was mainly determined by the type of counterion present in the interlayer region and the amount of water in each hydration state was almost independent of the RH and the layer charge. The uptake of CH4 in the 1W state of the Na-clay was much smaller compared to that of CO2. The adsorbate mobility generally increased with increasing hydration/RH because of the associated swelling of the interlayer region. Interestingly, the uptake of CO2 in the high-charge clay was dramatically decreased, and the mobility of CO2 in each hydration state was almost independent of the type of cation. The preferential adsorption of CO2 over CH4 plays an important role in the diffusion processes. Such an understanding is important for the successful mitigation of climate change via storage of anthropogenic CO2 in geological formations.

Adsorption and Diffusion Behavior of CH4 and CO2 in Closed and Open Pores from Zhaozhuang Coal

“…The term Γ can be equated to the differential coefficient of ln f and ln c as described previously. 42 The three types of diffusion coefficients had some relationships with each other.…”

The Prospects of Clay Minerals from the Baltic States for Industrial-Scale Carbon Capture: A Review

“…CO 2 adsorption within the smectite interlayer region in Na-exchanged montmorillonite is believed to be the reason behind clay swelling up to the accounted 9% [24]. Moreover, recent studies have shown that the pore size, charge, and solvation energies of the interlayer cations in smectite minerals are greatly affecting the structure, dynamics, and energetics of the intercalated CO 2 molecules [187,188]. At the same time, other studies have shown that, for instance, illite and kaolinite minerals are not known for interlayer expansion under any experimental conditions, whilst they are still able to adsorb considerable amounts of CO 2 .…”

Carbon Dioxide Chemisorption by Ammonium and Phosphonium Ionic Liquids: Quantum Chemistry Calculations

“…In turn, Canongia Lopes and co-workers made a considerable impact on the understanding of versatile aqueous ionic liquid-based systems through the simulation of peculiar non-covalent interactions. , The method of classical molecular simulation represents a mighty tool to understand the adsorption of CO 2 in various prospective sorbents, such as clay. Numerous important descriptors can be derived . Cordeiro and co-workers contributed an advanced description of the ionic liquids’ behavior at the interface and linked new insights to the differential capacitance of a possible electrochemical device .…”

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