Molecule Simulation of CH₄/CO₂ Competitive Adsorption and CO₂ Storage in Shale Montmorillonite

Abstract

The main source of production in the middle and late stages of shale gas extraction is the adsorbed gas in shale, and the adsorbed gas in shale mainly comes from organic matter casein and clay minerals in shale; therefore, this paper uses sodium-based montmorillonite to characterize the clay minerals in shale and study the CH4 adsorption law in clay minerals, and this study has certain guiding significance for shale gas extraction. In addition, this paper also conducts a study on the competitive adsorption law of CH4 and CO2, and at the same time, predicts the theoretical sequestration of CO2 in shale clay minerals, which is a reference value for the study of CO2 burial in shale and is beneficial to the early realization of carbon neutral. In this paper, the slit model of sodium-based montmorillonite and the fluid model of CH4 and CO2 were constructed using Materials Studio software, and the following two aspects were studied based on the Monte Carlo method: Firstly, the microscopic adsorption behavior of CH4 in sodium-based montmorillonite was studied, and the simulations showed that the adsorption capacity of montmorillonite decreases with increasing temperature, increases and then decreases with increasing pressure, and decreases with increasing pore size. CH4 has two states of adsorption and free state in the slit. The adsorption type of CH4 in montmorillonite is physical adsorption. Secondly, the competitive adsorption of CH4 and CO2 in sodium-based montmorillonite was studied, and the simulations showed that the CO2 repulsion efficiency increased with increasing CO2 injection pressure, and the CO2/CH4 competitive adsorption ratio decreased with increasing pressure. The amount of CO2 storage decreased with increasing temperature and increased with increasing CO2 injection pressure.

Keywords

• montmorillonite
• molecular simulation
• CH₄
• CO₂
• competitive adsorption