IDEAS home Printed from https://ideas.repec.org/h/spr/sprchp/978-3-030-80602-6_7.html
   My bibliography  Save this book chapter

Computational Study of Confinement Effects in Molecular Heterogeneous Catalysis

In: High Performance Computing in Science and Engineering '20

Author

Listed:
  • Hamzeh Kraus

    (University of Stuttgart, Institute of Thermodynamics and Thermal Process Engineering)

  • Julia Rybka

    (Philipps-Universität Marburg, Department of Chemistry)

  • Ulrich Tallarek

    (Philipps-Universität Marburg, Department of Chemistry)

  • Niels Hansen

    (University of Stuttgart, Institute of Thermodynamics and Thermal Process Engineering)

Abstract

The properties of fluid mixtures composed of solvent, reactant and product molecules within functionalized mesoporous materials and the local composition of reacting species around the catalytically active complex anchored covalently inside the inner pore space are important factors determining the activity of catalytic reactions in confined geometries. Here, a computational approach based on classical molecular dynamics simulations is presented, allowing to investigate a catalyst immobilization strategy for a ring-closing metathesis reaction ahead of its experimental realization. The simulations show that using epoxide groups as immobilization sites leads to a spatial distribution of reactant and product molecules that appears to be counterproductive to a desired confinement effect.

Suggested Citation

  • Hamzeh Kraus & Julia Rybka & Ulrich Tallarek & Niels Hansen, 2021. "Computational Study of Confinement Effects in Molecular Heterogeneous Catalysis," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '20, pages 101-114, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-80602-6_7
    DOI: 10.1007/978-3-030-80602-6_7
    as

    Download full text from publisher

    To our knowledge, this item is not available for download. To find whether it is available, there are three options:
    1. Check below whether another version of this item is available online.
    2. Check on the provider's web page whether it is in fact available.
    3. Perform a
    for a similarly titled item that would be available.

    More about this item

    Keywords

    ;
    ;
    ;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:sprchp:978-3-030-80602-6_7. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.