Options
Combining reactive and configurational-bias Monte Carlo: Confinement influence on the propene metathesis reaction system in various zeolites
Publikationstyp
Journal Article
Date Issued
2006-12-21
Sprache
English
Author(s)
Institut
Journal
Volume
125
Issue
22
Start Page
224709
Article Number
224709
Citation
Journal of Chemical Physics 125 (22): 224709 (2006-12-21)
Publisher DOI
Scopus ID
In order to efficiently calculate chemical equilibria of large molecules in a confined environment the reactive Monte Carlo technique is combined with the configurational-bias Monte Carlo approach. To prove that detailed balance is fulfilled the acceptance rule for this combination of particular Monte Carlo techniques is derived in detail. Notably, by using this derivation all other acceptance rules of any Monte Carlo trial moves usually carried out in combination with the configurational-bias Monte Carlo approach can be deduced from it. As an application of the combination of reactive and configurational-bias Monte Carlo the influence of different zeolitic confinements (MFI, TON, LTL, and FER) on the reaction equilibrium and the selectivity of the propene metathesis reaction system was investigated. Compared to the bulk phase the conversion is increased significantly. The authors study this reaction system in the temperature range between 300 and 600 K, and the pressure range from 1 to 7 bars. In contrast to the bulk phase, pressure and temperature have a strong influence on the composition of the reaction mixture in confinement. At low pressures and temperatures both conversion and selectivity are highest. Furthermore, the equilibrium composition is strongly dependent on the type of zeolite. This demonstrates the important role of the host structure in catalytic systems.
DDC Class
620: Ingenieurwissenschaften