Theoretical and NMR study of /rho/-xylene sorption into ZSM-5
Equilibrium sorption sites for /rho/-xylene in the channels of ZSM-5 were estimated based on calculated van der Waals interactions between the hydrocarbon and zeolite and between the hydrocarbon molecules themselves. These calculations indicate that the most energetically favored sorption sites are the channel intersections for /rho/-xylene loadings less than or equal to 4 molecules per unit cell of zeolite. At /rho/-xylene loadings > 4 molecules per unit cell, molecules begin to preferentially fill the sinusoidal channels in addition to channel intersections. Variable-temperature MAS carbon NMR confirms this higher loading packing arrangement at temperature less than or equal to 20/degrees/C.
- Research Organization:
- Mobil Research and Development Corporation, Princeton, NJ (USA)
- OSTI ID:
- 6187741
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:18; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKYLATED AROMATICS
AROMATICS
DATA
EXPERIMENTAL DATA
HYDROCARBONS
INFORMATION
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MAGNETIC RESONANCE
MATERIALS
MINERALS
NUCLEAR MAGNETIC RESONANCE
NUMERICAL DATA
ORGANIC COMPOUNDS
RESONANCE
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
THEORETICAL DATA
XYLENE-PARA
XYLENES
ZEOLITES