Molecular Simulation of Adsorption of H2S, CO2 and CH4 Gas Mixtures Onto Si-CHA Zeolite Using the Monte Carlo Method

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Shabani E.; Rahbar Shahrouzi J.; Abbasi Sedaghat S.; Maghsoudi H.; Ziaei S.

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Journal Paper

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Journal: Journal of Iranian Chemical Engineering (Farsi Edition) Year:2024 | Volume: | Issue: Page(s): 85-99

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Title

Molecular Simulation of Adsorption of H2S, CO2 and CH4 Gas Mixtures Onto Si-CHA Zeolite Using the Monte Carlo Method

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Keywords

AdsorptionQ4

Chabazite ZeoliteQ4

Hydrogen SulfideQ4

Molecular SimulationQ4

Monte Carlo MethodQ4

Abstract

In this work, the Monte-Carlo Molecular Simulation was applied to study the Adsorption of H2S and CO2 from natural gas onto silica Chabazite Zeolite. The isothermal Adsorption curves of pure CH4, CO2, and H2S on zeolite were simulated in a pressure range of 0-200 kPa at the temperature of 298, 323 and 348 K. The heat of Adsorption analysis indicated that the physical Adsorption has occurred. The simulation results showed a good agreement with experimental data and the average relative error of simulated results in 298 K for those gases were reported as 18. 31%, 6. 6%, and 9. 8%, respectively. The isotherm of dual and triple combinations of these gases has been studied in the composition range of 70-90% of CH4. Results indicate that the tendency of chabazite for Adsorption of H2S is much more than two other gases, because of its high polarity. In addition, results report that the selectivity of CO2 and H2S on chabazite in dual and triple gas mixtures are almost 2 and 4, respectively.

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