Heat of adsorption and density distribution in slit pores with defective walls: GCMC simulation studies and comparison with experimental data

Do, D. D., Nicholson, D. and Do, H. D. (2007). Heat of adsorption and density distribution in slit pores with defective walls: GCMC simulation studies and comparison with experimental data. In: F. H. P. M. Habraken, H. Kobayashi and J. E. Rowe, Applied Surface Science: Sixth International Symposium on Effects of surface heterogeneity in adsorption and catalysis on solids - ISSHAC-VI. Sixth International Symposium on Effects of surface heterogeneity in adsorption and catalysis on solids - ISSHAC-VI, Zakopane, Poland, (5580-5586). 28 August - 2 September 2007. doi:10.1016/j.apsusc.2006.12.057


Author Do, D. D.
Nicholson, D.
Do, H. D.
Title of paper Heat of adsorption and density distribution in slit pores with defective walls: GCMC simulation studies and comparison with experimental data
Conference name Sixth International Symposium on Effects of surface heterogeneity in adsorption and catalysis on solids - ISSHAC-VI
Conference location Zakopane, Poland
Conference dates 28 August - 2 September 2007
Proceedings title Applied Surface Science: Sixth International Symposium on Effects of surface heterogeneity in adsorption and catalysis on solids - ISSHAC-VI   Check publisher's open access policy
Journal name Applied Surface Science   Check publisher's open access policy
Place of Publication Amsterdam
Publisher Elsevier BV, North-Holland
Publication Year 2007
Sub-type Fully published paper
DOI 10.1016/j.apsusc.2006.12.057
ISSN 0169-4332
Editor F. H. P. M. Habraken
H. Kobayashi
J. E. Rowe
Volume 253
Issue 13
Start page 5580
End page 5586
Total pages 6
Collection year 2008
Language eng
Abstract/Summary The adsorption behavior (capacity, density distribution and packing density) and the isosteric heat versus loading in a slit pore whose walls contain defective graphene layers are investigated in this paper. The defective wall is characterized by the extent and size of the defect. Simulation results obtained with the Grand Canonical Monte Carlo method reveal complex patterns of isosteric heat, and this complex behavior is a result of the interplay between three factors: (i) the surface heterogeneity (solid–fluid interaction, sites with varying degree of affinity), (ii) fluid–fluid interaction and (iii) the overlapping of potentials exerted by the two defective walls. We illustrate this with argon adsorption in pores of various sizes, and results obtained from the simulation agree qualitatively with the experimental data at 77 K on Saran microporous S600H and micro-mesoporous S84 charcoals of Beebe et al. [R.A. Beebe, B. Millard, J. Cynarski, J. Am. Chem. Soc. 75 (1953) 839]. The S600H was found to contain pores predominantly in the neighborhood of 7 Å with 30% of defect and a defective size of 2.84 Å. This is consistent with the argument made by Beebe et al. that this sample is a microporous solid and most pores can accommodate only one layer. The other sample, S84, has larger pores than S600H, and it is found that it has a wider pore size distribution and the pore width is centered at about 12 Å.
Subjects 250103 Colloid and Surface Chemistry
C1
780103 Chemical sciences
Keyword Chemistry, Physical
Materials Science, Coatings & Films
Physics, Applied
Physics, Condensed Matter
grand canonical Monte Carlo
heat of adsorption
density distribution
simulation studies
Thermal Carbon-black
Size Distribution
Activated Carbon
Simple Gases
Water
Surface
Vapor
Q-Index Code C1
Q-Index Status Confirmed Code

 
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Created: Wed, 07 May 2008, 14:37:37 EST by Amanda Lee on behalf of School of Chemical Engineering