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Reactive Monte Carlo and grand-canonical Monte Carlo simulations of the propene metathesis reaction system
Publikationstyp
Journal Article
Date Issued
2005-04-22
Sprache
English
Author(s)
Institut
Journal
Volume
122
Issue
16
Start Page
164705
Article Number
164705
Citation
Journal of Chemical Physics 122 (16): 164705 164705- (2005-04-22)
Publisher DOI
Scopus ID
Publisher
American Institut of Physics
The influence of silicalite-1 pores on the reaction equilibria and the selectivity of the propene metathesis reaction system in the temperature range between 300 and 600 K and the pressure range from 0.5 to 7 bars has been investigated with molecular simulations. The reactive Monte Carlo (RxMC) technique was applied for bulk-phase simulations in the isobaric-isothermal ensemble and for two phase systems in the Gibbs ensemble. Additionally, Monte Carlo simulations in the grand-canonical ensemble (GCMC) have been carried out with and without using the RxMC technique. The various simulation procedures were combined with the configurational-bias Monte Carlo approach. It was found that the GCMC simulations are superior to the Gibbs ensemble simulations for reactions where the bulk-phase equilibrium can be calculated in advance and does not have to be simulated simultaneously with the molecules inside the pore. The confined environment can increase the conversion significantly. A large change in selectivity between the bulk phase and the pore phase is observed. Pressure and temperature have strong influences on both conversion and selectivity. At low pressure and temperature both conversion and selectivity have the highest values. The effect of confinement decreases as the temperature increases. © 2005 American Institute of Physics.
DDC Class
530: Physics