Molecular simulation of CO2 adsorption on kaolinite: Insights into geological storage of CO2
Source abstract
Abstract
Globally, the escalation of global warming, primarily attributed to anthropogenic carbon dioxide (CO 2) emissions, has been recognized as an urgent issue to address. Carbon dioxide capture and storage (CCS) technology has emerged as a critical and acknowledged strategy for mitigating atmospheric CO 2 levels. During CO 2 storage in geological formations, the gas undergoes several capture mechanisms, resulting in its storage within a porous medium. The adsorption of CO 2 by kaolinite, a mineral prevalent in reservoirs and caprocks, and the interplay of various influencing factors, has become a central focus in research on the efficacy of geological CO 2 storage. This study focuses on kaolinite, establishing a slit pore model and employing CO 2 and H 2O as fluid models, combines the potential energy parameters, constructs the molecular model required in the simulation study. We use molecular dynamics (MD) and Grand canonical Monte Carlo (GCMC) simulations to explore the configuration of CO 2 adsorption and the microscopic adsorption mechanism of CO 2 in kaolinite pores. Furthermore, this study examines the influence of various factors including pore size, temperature, pressure, water content and mineralogy on the adsorption characteristics of CO 2 within kaolinite pores. The adsorption energy and capacity for CO 2 in kaolinite are directly proportional to its pore size; larger pores correlate with higher absolute values of adsorption energy and enhanced adsorption capacity. The adsorption of CO 2 within the pores of kaolinite intensifies as pressure increases, ultimately attaining equilibrium. Conversely, higher temperatures lead to a gradual decrease in CO 2 adsorption and a reduction in the interaction force between the O atoms of CO 2 and the H atoms on the kaolinite surface. An increase in water content corresponded with a decrease in both the quantity of CO 2 adsorbed and the absolute value of adsorption energy. This implies that a higher initial water content in the pores of kaolinite impedes CO 2 adsorption due to the occupation of available adsorption sites by H 2O molecules. CO 2 prefers to adsorb near the hydroxyl surface of kaolinite rather than the siloxane surface.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: CO2 Sequestration and Geologic Interactions · Methane Hydrates and Related Phenomena · Hydrocarbon exploration and reservoir analysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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