Simulation studies of adsorption in rough-walled cylindrical pores
- 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), Vol. 8:3; ISSN 0743-7463
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
01 COAL, LIGNITE, AND PEAT
COAL
SURFACE PROPERTIES
METHANE
ADSORPTION
COMPUTERIZED SIMULATION
MATHEMATICAL MODELS
POROUS MATERIALS
ALKANES
CARBONACEOUS MATERIALS
ENERGY SOURCES
FOSSIL FUELS
FUELS
HYDROCARBONS
MATERIALS
ORGANIC COMPOUNDS
SIMULATION
SORPTION
400201* - Chemical & Physicochemical Properties
010600 - Coal
Lignite
& Peat- Properties & Composition