Study on the Microscopic Mechanism of Adsorption and Diffusion Behavior of CO2 Storage in the Cap Bed
To address the critical issues related to carbon dioxide(CO2)geological sequestration in the context of greenhouse gas mitigation,The adsorption and diffusion behaviors of CO2 within SiO2 slits were investigated using molecular simulation techniques,including grand canonical Monte Carlo simulations,molecular dynamics simula-tions,and density functional theory.The findings reveal that the adsorption of CO2 intensifies with increasing pres-sure and decreasing temperature.Additionally,hydrophilic SiO2 slits exhibit a higher CO2 adsorption capacity com-pared to hydrophobic SiO2 slits.Moreover,as the width of SiO2 slits increases,both the adsorption and diffusion ca-pabilities of CO2 gradually enhanced.Furthermore,the adsorption energy,adsorption height,and charge transfer were conducted to elucidate the microscopic mechanisms governing CO2 adsorption on SiO2 surfaces with varying wettability.The results provide molecular-level insights into the interaction mechanisms between CO2 molecules and SiO2 nano confinement surfaces with different rock properties.The result contributes valuable theoretical guidance for understanding the adsorption mechanisms of CO2 in caprock formations and its long-term sequestration in geo-logical reservoirs.
CO2 adsorption and diffusiontemperature and pressurewettabilitymicroscopic mechanism
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