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Computer simulation studies of the selectivity of zeolites for different butene isomers

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Abstract

In the present study simulation methods are applied to investigate butene isomer selectivity in 55 zeolite structures, and to rank the predicted performance of potential zeolite catalysts. The method used is based on a blend of Monte Carlo and molecular dynamics with energy minimization procedures. The TON framework has the highest ‘selectivity’ followed by RHO and MFI. The calculations indicate that the TON (Theta-1) framework is particularly effective in binding differing butene isomers in differing manners.

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References

  1. E.E. Ecklund and G.A. Mills, Chem. Technol. 19 (1989) 549.

    CAS  Google Scholar 

  2. S.J. Miller and C.R. Hsich, Adv. FCC Technol. 2, Am. Chem. Soc. 35 (1990) 685.

    CAS  Google Scholar 

  3. C.M. Freeman, C.R.A. Catlow, J.M. Thomas and S. Brode, Chem. Phys. Lett. 186 (1991) 137.

    Article  CAS  Google Scholar 

  4. D.W. Lewis, C.M. Freeman and C.R.A. Catlow, J. Phys. Chem. 99 (1995) 11201.

    Google Scholar 

  5. C.M. Koelmel, Y.S. Li, C.M. Freeman, S.M. Levine, M.-J. Hwang, J. Maple and J.M. Newsam, J. Phys. Chem. 98 (1994) 12911.

    Article  CAS  Google Scholar 

  6. T.V. Harris and S.I. Zones, in: Zeolites and Related Microporous Materials: State of the Art 1994, Vol. 84, Part A, eds. J. Weitkamp, H.G. Karge, H. Pfeifer and W. Hoelderich (Elsevier, Amsterdam, 1994) p. 29.

    Google Scholar 

  7. A.P. Stevens, A.M. Gorman, C.M. Freeman and P.A. Cox, J. Chem. Soc. Faraday Trans. 92 (1996) 2065.

    Article  CAS  Google Scholar 

  8. A. Almenningen, O. Bastiansen, L. Fernholt, B.N. Cyvin, S.J. Cyvin and S. Samdal, J. Mol. Struct. 118 (1985) 59.

    Article  Google Scholar 

  9. N. Metropolis, A.W. Metropolis, M.N. Rosenbluth, A.H. Teller and E.J. Teller, J. Chem. Phys. 21 (1953) 1087.

    Article  CAS  Google Scholar 

  10. DISCOVER, Molecular Simulations Inc., San Diego, CA.

  11. Insight II, version 400, Molecular Simulations Inc., San Diego, CA.

  12. D.W. Lewis, D.J. Willock, C.R.A. Catlow, J.M. Thomas and G.J. Hutchings, Nature 382 (1996) 604.

    Article  CAS  Google Scholar 

Download references

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Authors and Affiliations

  1. Institut für Mineralogie und Petrographie, Universität Innsbruck, Innrain 52, 6020, Innsbruck, Austria

    Petra Tomlinson Tschaufeser

  2. Molecular Simulations Inc., 9685 Scranton Road, San Diego, CA, 92121, USA

    Clive M. Freeman

Authors
  1. Petra Tomlinson Tschaufeser
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  2. Clive M. Freeman
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Tschaufeser, P.T., Freeman, C.M. Computer simulation studies of the selectivity of zeolites for different butene isomers. Catalysis Letters 60, 77–81 (1999). https://doi.org/10.1023/A:1019030201752

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