Non-additivity of attractive potentials in modeling of N-2 and Ar adsorption isotherms on graphitized carbon black and porous carbon by means of density functional theory

Ustinov, Eugene A. and Do, Duong D. (2004) Non-additivity of attractive potentials in modeling of N-2 and Ar adsorption isotherms on graphitized carbon black and porous carbon by means of density functional theory. Particle & Particle Systems Characterization, 21 2: 161-169. doi:10.1002/ppsc.200400924


Author Ustinov, Eugene A.
Do, Duong D.
Title Non-additivity of attractive potentials in modeling of N-2 and Ar adsorption isotherms on graphitized carbon black and porous carbon by means of density functional theory
Journal name Particle & Particle Systems Characterization   Check publisher's open access policy
ISSN 0934-0866
Publication date 2004
Sub-type Article (original research)
DOI 10.1002/ppsc.200400924
Volume 21
Issue 2
Start page 161
End page 169
Total pages 9
Editor W Peukert
Place of publication Germany
Publisher Wiley-VCH Verlag GMBH
Collection year 2004
Language eng
Subject C1
290603 Membrane and Separation Technologies
670199 Processed food products and beverages not elsewhere classified
Abstract We present a new approach accounting for the nonadditivity of attractive parts of solid-fluid and fluidfluid potentials to improve the quality of the description of nitrogen and argon adsorption isotherms on graphitized carbon black in the framework of non-local density functional theory. We show that the strong solid-fluid interaction in the first monolayer decreases the fluid-fluid interaction, which prevents the twodimensional phase transition to occur. This results in smoother isotherm, which agrees much better with experimental data. In the region of multi-layer coverage the conventional non-local density functional theory and grand canonical Monte Carlo simulations are known to over-predict the amount adsorbed against experimental isotherms. Accounting for the non-additivity factor decreases the solid-fluid interaction with the increase of intermolecular interactions in the dense adsorbed fluid, preventing the over-prediction of loading in the region of multi-layer adsorption. Such an improvement of the non-local density functional theory allows us to describe experimental nitrogen and argon isotherms on carbon black quite accurately with mean error of 2.5 to 5.8% instead of 17 to 26% in the conventional technique. With this approach, the local isotherms of model pores can be derived, and consequently a more reliab * le pore size distribution can be obtained. We illustrate this by applying our theory against nitrogen and argon isotherms on a number of activated carbons. The fitting between our model and the data is much better than the conventional NLDFT, suggesting the more reliable PSD obtained with our approach.
Keyword Engineering, Chemical
Materials Science, Characterization & Testing
Adsorption
Carbon Black
Density Functional Theory
Distribution
Pore Size
Nitrogen Sorption Isotherm
Pore-size Distribution
Monte-carlo Simulations
Slit-like Pores
Cylindrical Pores
Activated Carbons
Capillary Condensation
Desorption Branch
Microporous Carbons
Argon Adsorption
Q-Index Code C1

 
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Created: Wed, 15 Aug 2007, 05:11:49 EST