2005
DOI: 10.1021/la052202k
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Characterization of Micro-Mesoporous Materials from Nitrogen and Toluene Adsorption:  Experiment and Modeling

Abstract: Universal mechanisms of adsorption and capillary condensation of toluene and nitrogen on ordered MCM-41 and PHTS materials are studied by means of high-resolution experiments and Monte Carlo molecular simulations. A molecular simulation model of toluene adsorption in silica nanopores, which accounts for surface heterogeneity, and a hybrid molecular-macsroscopic method for pore size distribution (PSD) calculations have been developed. For a range of reference materials, the PSD results obtained from toluene iso… Show more

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Cited by 81 publications
(49 citation statements)
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“…3.2 nm. [39] During toluene desorption from the 4.5 and 5 day films (Fig. 6), there is no capillary condensed toluene remaining at this critical relative pressure (Fig.…”
mentioning
confidence: 93%
“…3.2 nm. [39] During toluene desorption from the 4.5 and 5 day films (Fig. 6), there is no capillary condensed toluene remaining at this critical relative pressure (Fig.…”
mentioning
confidence: 93%
“…An average pore diameter about 7.4 nm was calculated according to density functional theory (DFT) method. 41 MC possesses a BET surface area of 806.06 m 2 /g, a total pore volume of 1.474 cm 3 /g. The original host of MC was characterized by Raman spectroscopy in Fig.…”
Section: Resultsmentioning
confidence: 99%
“…The basic concept relies on the general dependence of the filling pressure and the pore width to the gas amount adsorbed. Since microscopic models can reproduce such a behavior adequately, the Density Functional Theory (Ravikovitch et al, 2006 ;Nguyen & Bhatia, 2004 ;Jagiello & Thommes, 2004) and the Monte Carlo simulation (Do & Do, 2005 ;Nguyen et al, 2005 ;Shao et al, 2004 ;Samios et al, 1997 ;Samios et al, 2000 ;Konstantakou et al, 2007a, Konstantakou et al, 2007b are the most accepted methodologies. A review on both methods is given by (Do & Do, 2003).…”
Section: Application Of the Simulated Adsorption Isotherms To The Chamentioning
confidence: 99%