The input feed of natural gas dehydration units often contains significant quantities of mercaptan. To effectively separate water from the sweet gas stream, it is crucial to select an appropriate molecular sieve. Mercaptan adsorption can cause issues in later stages of the process. In this research, the Grand Canonical Monte Carlo (GCMC) method was employed to investigate the adsorption behavior of methane, ethane, water, methyl mercaptan, and carbonyl sulfide as both single and multicomponent gas mixtures on LTA zeolite with varying K/Na ratios. The obtained data were modeled using the Langmuir and Sips models, with the Sips model exhibiting better agreement with the simulation results. Gas adsorption simulations were conducted across temperatures of 323 K, 313 K, 303 K, and 333 K, a pressure range of 1–70 bar. The findings indicate that increasing temperature diminishes adsorption on LTA zeolite, while increasing pressure has an incremental effect on adsorption. Adsorption studies were performed for both wet and dry gas mixtures. A rise in the number of potassium ions within the zeolite structure resulted in decreased component adsorption, potentially due to the reduction in zeolite cavity size. The results emphasize that the sodium-to-potassium ratio plays a crucial role in mercaptan adsorption or depletion within the packed bed tower. For a gas mixture, it is not recommended to utilize LTA zeolite with a potassium content lower than 55% for gas adsorption due to its propensity to adsorb mercaptan.
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