Adsorption of probe molecules in pillared interlayered clays: experiment and computer simulation

In this paper we investigate the adsorption of various probe molecules in order to characterize the porous structure of a series of pillared interlayered clays (PILC). To that aim, volumetric and microcalorimetric adsorption experiments were performed on various Zr PILC samples using nitrogen, tolue...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-06, Vol.140 (22), p.224701-224701
Main Authors: Gallardo, A, Guil, J M, Lomba, E, Almarza, N G, Khatib, S J, Cabrillo, C, Sanz, A, Pires, J
Format: Article
Language:English
Subjects:
Adsorbates
ADSORPTION
Clay
CLAYS
Computer simulation
COMPUTERIZED SIMULATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
ISOTHERMS
MESITYLENE
MOLECULES
MONTE CARLO METHOD
NEUTRON DIFFRACTION
Neutron scattering
Percolation
Physics
POROUS MATERIALS
Steric effects
STRUCTURAL MODELS
TOLUENE
Zirconium
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Summary:In this paper we investigate the adsorption of various probe molecules in order to characterize the porous structure of a series of pillared interlayered clays (PILC). To that aim, volumetric and microcalorimetric adsorption experiments were performed on various Zr PILC samples using nitrogen, toluene, and mesitylene as probe molecules. For one of the samples, neutron scattering experiments were also performed using toluene as adsorbate. Various structural models are proposed and tested by means of a comprehensive computer simulation study, using both geometric and percolation analysis in combination with Grand Canonical Monte Carlo simulations in order to model the volumetric and microcalorimetric isotherms. On the basis of this analysis, we propose a series of structural models that aim at accounting for the adsorption experimental behavior, and make possible a microscopic interpretation of the role played by the different interactions and steric effects in the adsorption processes in these rather complex disordered microporous systems.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4880962