Development of a Transferable Guest−Host Force Field for Adsorption of Hydrocarbons in Zeolites. II. Prediction of Alkenes Adsorption and Alkane/Alkene Selectivity in Silicalite
The Journal of Physical Chemistry B2003Vol. 108(1), pp. 393–398
Citations Over TimeTop 11% of 2003 papers
Abstract
Alkene pure components and alkane/alkene binary mixtures adsorption isotherms are computed by grand canonical Monte Carlo simulations. The anisotropic united atom potential optimized from experimental isotherms of butane in silicalite is used without further adjustement to predict the behavior of alkane and alkene molecules in silicalite. Simulated results are in good agreement with available experimental data. Selectivity of silicalite toward alkane/alkene mixtures is driven by enthalpic effects at low coverage and by entropic effects at saturation. An interesting reversal of ethane/ethene selectivity with temperature is predicted.
Related Papers
- → A study of packing induced selectivity effects in the liquid phase adsorption of alkane/alkene mixtures on NaY(2005)27 cited
- → Dehydrocyclization ofn-Octane: Role of Alkene Intermediates in the Reaction Mechanism(1997)14 cited
- → Alkane oxidation over bulk and silica-supported VO(H2PO4)2-derived catalysts(1997)9 cited
- → Production of alkane and alkene from CO2 by a petroleum-degrading bacterium strain HD-1(1998)1 cited
- → Production of isobutene from n-butane over Pd modified SAPOs and MeAPOs(2004)