References: Mietec Jaroniec, Michal Kruk, James P. Olivier and Stefan Koch, “A New
Method for the Characterization of Mesoporous Silicas,” Proceedings of
COPS-V, 1999, Studies in Surface Science, Vol 128, Characterization of
porous Solids V , Unger, et al, Eds, Elsevier, Amsterdam, 2000.
James P. Olivier and Mario L. Occelli, “Surface Area and Microporosity of
a Pillared Interlayered Clay (PILC) from a Hybrid Density Functional
Theory (DFT) Method,” The Journal of Physical Chemistry B; 2001, 105
(3), 623-629.
M. L. Occelli, J. P. Olivier, J. A. Perdigon-Melon, and A. Auroux, “Surface
Area, Pore Volume Distribution, and Acidity in Mesoporous Expanded
Clay Catalysts from Hybrid Density Functional Theory (DFT) and
Adsorption Microcalorimetry Methods,” Langmuir 2002, 18, 9816-
9823.9b.
James P. Olivier, “The Importance of Surface Heterogeneity in
Developing Characterization Methods.” 6
th
International Symposium on
the Characterization of Porous Solids, Studies in Surface Science and
Catalysis 144, Elsevier, 2002.
James P. Olivier and Mario L. Occelli, “Surface Area and Microporosity of
Pillared Rectorite Catalysts from a Hybrid Density Functional Theory
Method,” Microporous and Mesoporous Materials 2003, 57, 291-296.
C02 - DFT Model
Geometry: Slit
Substrate: Carbon
Category: Porosity
Method: Carbon dioxide at 273 K
Model isotherms were calculated using the non-local prescription of Tarazona, employing
molecular parameters derived from the known bulk properties of carbon dioxide.
AR - Modified Density Functional Model
Geometry: Free surface
Substrate: Any
Category: Surface energy
Method: Argon at 87K
This model was produced in the same manner as the N2 Modified Density Functional model listed
earlier, except applicable to argon adsorbed at 87.3 K.
Models Based on Statistical Thermodynamics
TriStar II Plus Operator Manual
303-42800-01 (Rev M ) — Sep 2023
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