Simulating the adsorption of alkanes in zeolites
- Shell Research B.V. Koninklijke/Shell Laboratorium, Amsterdam (Netherlands)
- Univ. of Pennsylvania, Philadelphia, PA (United States)
The configurational-bias Monte Carlo technique is applied to simulate the adsorption of long chain alkanes in zeolites. This simulation technique is several orders of magnitude more efficient than conventional methods than can be used to simulate the adsorption of long chain alkanes. The calculated heats of adsorption are found to be in excellent agreement with experimental data. The results show a surprising chain length dependence of the heats of adsorption. This dependence has a simple molecular explanation in terms of preferential siting of the long chain alkanes. 22 refs., 3 figs., 2 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 68724
- Journal Information:
- Science, Journal Name: Science Journal Issue: 5162 Vol. 264; ISSN SCIEAS; ISSN 0036-8075
- Country of Publication:
- United States
- Language:
- English
Similar Records
Sorption thermodynamics, siting, and conformation of long n-alkanes in silicalite as predicted by configurational-bias Monte Carlo integration
Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets
Theoretical Simulation of n-Alkane Cracking on Zeolites
Journal Article
·
Wed Feb 15 23:00:00 EST 1995
· Journal of Physical Chemistry; (United States)
·
OSTI ID:6767847
Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets
Journal Article
·
Sun May 18 00:00:00 EDT 2014
· ChemPhysChem
·
OSTI ID:1492026
Theoretical Simulation of n-Alkane Cracking on Zeolites
Journal Article
·
Fri May 14 00:00:00 EDT 2010
· Journal of Physical Chemistry. C
·
OSTI ID:1571005