Structural, energetic, dynamical, and reactivity properties of molecules in zeolitic frameworks

Project: Research

Project Details

Description

The study of the structural, energetic, and dynamical properties of small guest molecules in zeolites is achieved through the use of statistical mechanics methods. The study of reactivity properties is completed by quantum mechanical calculations. Presently, these simulations are applied to the physisorption of water, oxygen, nitrogen or benzene and to the isomerization of butene in various zeolites.
StatusFinished
Effective start/end date1/09/9131/12/04

Keywords

  • quantum chemistry
  • molecular dynamics
  • physisorption
  • isomerization
  • zeolite
  • chemisorption

Research Output

Confinement in Molecular Sieves: The Pioneering Physical Concepts

Lucas, A., Derycke, I., Lambin, P., Vigneron, J-P., Leherte, L., Elanany, M., Andre, J-M., Larin, A. & Vercauteren, D., 15 Jun 2009, In : Journal of Molecular Catalysis A: Chemical. 305, 1-2, p. 16-23 8 p.

Research output: Contribution to journalArticle

  • Theoretical Studies of External Donors' Properties Used in Propylene Polymerisation

    Hansenne, C., Pattou, D., Standaert, D., Debras, G., Leherte, L. & Vercauteren, D., 2002, Abstracts of Papers of the American Chemical Society . Vol. 223. p. POLY-325

    Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

    How does benzene in NaY zeolite couple to the framework vibrations?

    Jousse, F., Vercauteren, D. P. & Auerbach, S. M., 1 Sep 2000, In : Journal of physical chemistry B. 104, p. 8768-8778 11 p.

    Research output: Contribution to journalArticle