Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 108, Issue 1, Pages 393-398Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0358634
Keywords
-
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available