Prediction of low occupancy sorption of alkanes in silicalite
Journal Article
·
· Journal of Physical Chemistry; (USA)
- Univ. of California, Berkeley (USA)
Alkane sorption in a pentasil zeolite has been studied through molecular simulations. A series of alkanes, including methane, n-butane, and three hexane isomers, were studied in silicalite by using a detailed atomistic representation that allows for torsion around skeletal bonds. Statistical mechanical principles have been employed to predict sorption equilibria at low occupancy. Henry's constants and isosteric heats of sorption were calculated through the evaluation of configurational integrals with a Monte Carlo integration scheme. Results are in good agreement with experiment. The spatial distribution of sorbate molecules within the pore network, as well as perturbations to their conformation due to confinement in the pores, were determined via Metropolis Monte Carlo algorithm. Simulations of sorbate spatial distributions show that linear alkanes, such as n-butane and n-hexane, prefer to reside in the channels and avoid the channel intersections; on the contrary, bulky side groups in branched alkanes, such as 2- and 3-methylpentane, force these molecules toward the more spacious channel intersections.
- OSTI ID:
- 6712860
- Journal Information:
- Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:4; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400200* -- Inorganic
Organic
& Physical Chemistry
ALKANES
BUTANE
CALCULATION METHODS
COMPUTERIZED SIMULATION
DATA
DATA ANALYSIS
HYDROCARBONS
INFORMATION
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
MATHEMATICAL MODELS
MECHANICS
METHANE
MINERALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
SILICATES
SILICON COMPOUNDS
SIMULATION
SORPTION
STATISTICAL MECHANICS
THEORETICAL DATA
ZEOLITES
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400200* -- Inorganic
Organic
& Physical Chemistry
ALKANES
BUTANE
CALCULATION METHODS
COMPUTERIZED SIMULATION
DATA
DATA ANALYSIS
HYDROCARBONS
INFORMATION
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
MATHEMATICAL MODELS
MECHANICS
METHANE
MINERALS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXYGEN COMPOUNDS
SILICATES
SILICON COMPOUNDS
SIMULATION
SORPTION
STATISTICAL MECHANICS
THEORETICAL DATA
ZEOLITES