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A molecular simulation study of the distribution of cation in zeolites

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Abstract

NVT Monte Carlo simulations are first used to describe the distribution of Na cations in Faujasite for several Si/Al ratios. These calculations were performed by combining two different sets of potential parameters combined with both T-atoms and explicit Si,Al models. Grand Canonical Monte Carlo simulations are then employed to investigate the influence of water adsorption on the distribution of cations in the case of a Faujasite sample with 56 cations (NaY56). These simulations data are compared to available experimental data and the influence of the choice of the forcefield for describing the cation/zeolite interaction on these results is discussed.

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Authors and Affiliations

  1. Physicochimie des Matériaux Désordonnés et Poreux, Institut Charles Gerhardt Montpellier, UMR 5253 CNRS, Université Montpellier II, ENSCM, Montpellier, France

    C. Abrioux, B. Coasne, G. Maurin & F. Henn

  2. Laboratoire de Chimie Physique, UMR 8000 CNRS, Université Paris-Sud, Orsay, France

    A. Boutin & A. Di Lella

  3. Institut Français du Pétrole, Rueil-Malmaison, France

    C. Nieto-Draghi

  4. Ecole Nationale Supérieure de Chimie de Paris, Paris, France

    A. H. Fuchs

Authors
  1. C. Abrioux
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  2. B. Coasne
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  3. G. Maurin
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  4. F. Henn
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  5. A. Boutin
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  6. A. Di Lella
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  7. C. Nieto-Draghi
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  8. A. H. Fuchs
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Correspondence to B. Coasne.

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Abrioux, C., Coasne, B., Maurin, G. et al. A molecular simulation study of the distribution of cation in zeolites. Adsorption 14, 743–754 (2008). https://doi.org/10.1007/s10450-008-9123-z

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  • DOI: https://doi.org/10.1007/s10450-008-9123-z

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