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.
|Effective start/end date||1/09/91 → 31/12/04|
- quantum chemistry
- molecular dynamics