Energetics and siting of sorbed molecules in zeolites by computer simulations. Comparison with calorimetric and structural results. 2: n-Alkanes in silicalite

Journal Article · Wed Nov 01 04:00:00 EST 1995 · Materials Research Bulletin

DOI:https://doi.org/10.1016/0025-5408(95)00143-3· OSTI ID:137037

Mentzen, B F ^[1]

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1. Univ. Claude-Bernard, Villeurbanne (France). Lab. de Physicochimie Minerale IA

In the first part of this work sorbent/sorbate interactions corresponding to some zeolitic FAU(faujasite)/sorbate and MOR(mordenite)/sorbate systems using the exp-6-1 Buckingham theoretical model have been investigated. This second part concerns MFI(silicalite)/sorbate systems, where it is shown that several almost equipotential sorption sites are available in the channel system for strictly linear C1 to C10 n-alkanes. For the C11-C18 range (n-undecane to n-octadecane) the n-alkane in the zig-zag channels looses its strictly linear and protracted configuration. Two structural examples corresponding to n-hexane and n-decane reveal that the molecular alkane distribution in the zeolitic channel system depends on its nature and pore-filling. The calculated sorption energy for the n-alkanes varies linearly versus the aliphatic C1-C18 chain-length. As for MOR/alkane systems, it is found that in the present case hexane isomers have comparable calculated sorption heats.

• OSTI ID: 137037
• Journal Information: Materials Research Bulletin, Journal Name: Materials Research Bulletin Journal Issue: 11 Vol. 30; ISSN MRBUAC; ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

02 PETROLEUM
40 CHEMISTRY
ADSORPTION
ADSORPTION HEAT
ALKANES
COMPUTERIZED SIMULATION
EXPERIMENTAL DATA
MOLECULAR WEIGHT
PETROLEUM PRODUCTS
PORE STRUCTURE
SORPTIVE PROPERTIES
X-RAY DIFFRACTION
ZEOLITES