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• W1984840906 startingPage "14372" @default.
• W1984840906 abstract "Molecular Dynamics simulations have been carried out in NaX and NaY Faujasite systems to deepen understanding of the cation rearrangement during the CO2 adsorption process suggested by our recent diffusivity measurements. This study is a major contribution since the rearangement of the cations in Faujasite, the most promising adsorbent for CO2 storage, can represent a significant breakthrough in understanding the adsorption and diffusion processes at the mircroscopic scale. For NaY, it has been shown that at low and intermediate loadings, SII cations can migrate toward the center of the supercage due to strong interactions with the adsorbates, followed by a hopping of SI‘cation from the sodalite cage into the supercage to fill the vacant SII site. The SI cations are only displaced at a higher loading, leading to cation de-trapping out of the double six rings into the vacant SI‘ sites. For NaX, the SIII‘ cations which occupy the most accessible adsorption sites move significantly upon coordination to the carbon dioxide molecules. The SI‘ and SII cations remain consistently located in their initial sites whatever the loading. Indeed, the most probable migration mechanism involves SIII‘ cation displacements into nearby vacant SIII‘ sites." @default.
• W1984840906 created "2016-06-24" @default.
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• W1984840906 date "2006-06-30" @default.
• W1984840906 modified "2023-10-14" @default.
• W1984840906 title "Molecular Dynamics Simulation of the Cation Motion upon Adsorption of CO₂ in Faujasite Zeolite Systems" @default.
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• W1984840906 doi "https://doi.org/10.1021/jp062381u" @default.
• W1984840906 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16854144" @default.
• W1984840906 hasPublicationYear "2006" @default.
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