Molecular simulations of methane, ethane and propane adsorption on TON |
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| Authors: | Cheng Peng Zhi Li Xiao-min Sun |
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| Affiliation: | (1) Center for Surface Chemistry and Catalysis, K.U.Leuven, Kasteelpark Arenberg 23, 3001 Heverlee, Belgium |
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| Abstract: | The aim of this study was to understand and characterize the adsorption of small alkanes, namely methane, ethane and propane, in zeolite TON through detailed Monte Carlo simulations. The isotherms of pure components were calculated and showed good agreement with experimental data. The adsorption positions, adsorption energy of pure components and isotherms of mixtures were also simulated and the results are discussed. |
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| Keywords: | Monte Carlo simulations Zeolite Adsorption |
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