Monte Carlo simulations on the relation between the structure and properties of zeolites: the adsorption of small hydrocarbons

Journal Article · Wed Dec 28 23:00:00 EST 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100337a004· OSTI ID:6255798

Smit, B; den Ouden, C J.J.

In order to understand the high selectivities observed in adsorption processes and catalytic conversions of hydrocarbons using zeolites, it is necessary to study the behavior of molecules inside the pores of a zeolite. This kind of information is difficult to obtain from direct experiments. The authors report Monte Carlo computer simulations on the adsorption of methane in the zeolites faujasite, mordenite, and ZSM-5. For all compounds their simulations yield good agreement with the available experimental data on the heat of adsorption. In addition, the present calculations predict that the heat of adsorption of methane in mordenite should decrease steeply with increasing Al/Si ration. Analysis of the distribution of CH/sub 4/ in mordenite suggests a simple explanation for this particular effect, which may appear to be of great importance for the catalytic activity of mordenite.

• Research Organization: Koninklijke/Shell Laboratorium, Amsterdam (Netherlands)
• OSTI ID: 6255798
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:26; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADSORPTION
ADSORPTION HEAT
ALKANES
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
COMPUTERIZED SIMULATION
DATA
ENTHALPY
HYDROCARBONS
INFORMATION
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
MATERIALS
METHANE
MINERALS
MONTE CARLO METHOD
NUMERICAL DATA
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
SIMULATION
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
THEORETICAL DATA
THERMODYNAMIC PROPERTIES
ZEOLITES