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Title: 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, 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.
Authors:
; ; ; ;  [1] ; ;  [2] ;  [3]
  1. Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid (Spain)
  2. Instituto de Estructura de la Materia, CSIC, Serrano 123, E-28006 Madrid (Spain)
  3. Centro de Química e Bioquímica da Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal)
Publication Date:
OSTI Identifier:
22420116
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CLAYS; COMPUTERIZED SIMULATION; INTERACTIONS; ISOTHERMS; MESITYLENE; MOLECULES; MONTE CARLO METHOD; NEUTRON DIFFRACTION; POROUS MATERIALS; STRUCTURAL MODELS; TOLUENE