Shelby Hall Graduate Research Forum Posters
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Description
Natural gas upgrading, which removes impurities from methane (CH4), is essential for industrial applications, including liquefied natural gas (LNG) production and power generation, as well as for residential use. Removing non-hydrocarbon impurities such as carbon dioxide (CO2), nitrogen (N2), and water vapor (H2O), among others, along with separating heavier hydrocarbon gases from raw natural gas, is required to achieve high- purity methane and prevent pipeline corrosion. Zeolite 5A is a microporous aluminosilicate material with a pore size of approximately 5 Å, containing sodium and calcium cations that balance the framework’s negative charge. Its structure offers high thermal stability and a large surface area, making it an effective adsorbent for gas separation and purification. Additionally, the presence of calcium cations enhances its effectiveness by significantly increasing the ion-adsorbate interactions, especially with molecules that have quadrupole moments, which is beneficial for removing impurities. Despite these advantages, equilibrium adsorption data on mixed gases in zeolites 5A at high pressure remain limited, which hinders the optimization of operating conditions for industrial applications. To address this, we conduct Grand Canonical Monte Carlo (GCMC) simulations to predict the effect of pre-adsorbed species (CO2, N2, and H2O) on methane adsorption in zeolite 5A. These simulations are performed at room temperature and pressures up to 100 bar. This study aims to provide molecular insights into determining competitive adsorption sites and the influence of pre-adsorbed species on CH4 adsorption, contributing to the development of improved adsorbent materials for natural gas upgrading.
Publication Date
3-2025
Department
Chemical & Biomedical Engineering
City
Mobile
Disciplines
Biochemical and Biomolecular Engineering | Inorganic Chemistry | Organic Chemistry | Other Chemical Engineering | Petroleum Engineering | Physical Chemistry | Statistical Models
Recommended Citation
Lao, Kanhamardi and Rabideau, Brooks D., "Effect of Pre-adsorbed Species on High-Pressure Adsorption of Methane in Zeolite 5A Using Grand Canonical Monte Carlo (GCMC) Simulations" (2025). Shelby Hall Graduate Research Forum Posters. 21.
https://jagworks.southalabama.edu/southalabama-shgrf-posters/21
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Biochemical and Biomolecular Engineering Commons, Inorganic Chemistry Commons, Organic Chemistry Commons, Other Chemical Engineering Commons, Petroleum Engineering Commons, Physical Chemistry Commons, Statistical Models Commons