Simulation studies of adsorption in rough-walled cylindrical pores

Journal Article · Sun Mar 01 04:00:00 EST 1992 · Langmuir; (United States)

DOI:https://doi.org/10.1021/la00039a027· OSTI ID:5652195

Bojan, M J; Vernov, A V; Steele, W A ^[1]

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1. Pennsylvania State Univ., University Park, PA (United States)

A model is developed for porous materials in which the atomic nature of the solid is explicitly included. The result is a gas-solid interaction law for molecules in rough-walled pores of arbitrary shape. Simulations of adsorption isotherms and energies are reported for methane at 300 K in several model porous solids. The methane-solid interaction was obtained from a summation over solid atoms using parameters for the pairwise energies appropriate for methane in coal. Rough-walled cylindrical pores were considered in this work with radii equal to 6.5, 10.0, and 13.4 [angstrom]; for reference, adsorption on the flat adsorbent surface was also studied. Calculations of the average gas-solid adsorption energy which show the effects of variable pore radius are shown. The average methane-methane energy on these heterogeneous surfaces is shown to be non-negligible. The isotherm data are subjected to a simple analysis that allows one to fit their dependence on pore radius in a straightforward way. 15 refs., 12 figs., 4 tabs.

• OSTI ID: 5652195
• Journal Information: Langmuir; (United States), Journal Name: Langmuir; (United States) Vol. 8:3; ISSN LANGD5; ISSN 0743-7463
• Country of Publication: United States
• Language: English

Related Subjects

01 COAL, LIGNITE, AND PEAT
010600 -- Coal
Lignite
& Peat-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADSORPTION
ALKANES
CARBONACEOUS MATERIALS
COAL
COMPUTERIZED SIMULATION
ENERGY SOURCES
FOSSIL FUELS
FUELS
HYDROCARBONS
MATERIALS
MATHEMATICAL MODELS
METHANE
ORGANIC COMPOUNDS
POROUS MATERIALS
SIMULATION
SORPTION
SURFACE PROPERTIES