PL EN


Preferences help
enabled [disable] Abstract
Number of results
2008 | 63 | 244-256
Article title

Modeling of adsorption in pores with strongly heterogeneous walls. Computer simulations approach

Authors
Content
Title variants
Languages of publication
EN
Abstracts
EN
We discuss the state of art in computer simulation of adsorption in nanopores with strongly heterogeneous rough wall structures. As an example, we review the recent models used in simulations of MCM-41 adsorbent and discuss their capacity to reproduce experimental adsorption isotherms, in the whole range of relative pressures. The conclusions of previous studies are compared with our recent model of heterogeneous pores characterized by separately energetic or structural heterogeneity, or both of them. On this basis we identify the main factors responsible for the mechanism of adsorption and discuss their influence on the results of simulations of adsorption. Some possibilities of further improvements of the model are also suggested.
Keywords
Publisher

Year
Volume
63
Pages
244-256
Physical description
Dates
published
1 - 1 - 2008
online
5 - 3 - 2010
Contributors
author
  • Laboratoire des Matériaux Divises, Revêtement, Electrocéramiques (MADIREL), Université de Provence, Centre de Saint-Jérôme, 13397 Marseille, France
author
  • Laboratoire des Colloïdes, Verres et Nanomatériaux (LCVN), Université Montpellier II, 34095 Montpellier, France
References
  • Feuston B. P.; J. B. Higgins, J. Phys. Chem., 98, 4459-4462 (1994).
  • R. M. Patrikar, App. Sur. Science, 228, 213-220 (2004).
  • C. Mischler, W. Kob, K. Binder, Comp.Phys.Comm., 147, 222-225 (2002).
  • J. M. Stallons; E. Iglesia, Chem.Eng.Science, 56, 4205-4216 (2001).
  • Y. F. He; N. A. Seaton, Langmuir, 19, 10132-10138 (2003).
  • T. Y. F. Vuong, N. A. Seaton, Langmuir, 14, 4880-4886 (1998).
  • C. G. Sonwane, C. W. Jones; P. J. Ludovice, J. Phys. Chem. B, 109, 23395-23404 (2005).
  • B. Kuchta; P. Llewellyn; R. Denoyel; L. Firlej, Colloids Surf. A:Physicochem. Eng. Aspects, 241, 137-142 (2004).
  • J. Puibasset, J. Phys.Chem., 109, 480-487 (2005).
  • D. Cao, Z. Shen, J. Chen, X. Zhang, Micr.Mes.Mat., 67, 159-166 (2004).
  • P. I. Ravikovitch, A. Vishnyakov, A. V. Neimark, M. M. L. Ribero Carrott; P. A. Russo, P. J. Carrot, Langmuir, 22, 513-516 (2006).
  • P. I. Ravikovitch, A. V. Neimark, Langmuir, 22, 11171-11176 (2006)
  • J. P. Fox; S. P. Bates, Langmuir, 21, 4746-4754 (2005).[PubMed]
  • B. Coasne, F. R. Hung; R. J. M. Pellenq; F. R. Siperstein; K. E. Gubbins, Langmuir, 22, 194-202 (2006).[PubMed]
  • B. Coasne, A. Galerneau, F. Di Renzo, J.-M. R. Pellenq, Langmuir, 22, 11097-11105 (2006).[PubMed]
  • F. R. Hung, B. Coasne, K. E. Gubbins, F. R. Siperstein, M. Thommes, M. Sliwinska-Bartkowiak, in Studies in Surface Science and Catalysis, P. L. Llewellyn, F. Rodrigues-Reinoso, J. Rouquerol, N. A. Seaton, Eds.; vol. 160, p.153-160, Amsterdam 2007.
  • B. Kuchta, L. Firlej, P. Boulet, M. Marzec, App. Sur. Science
  • M. W. Maddox, J. P. Olivier, K. E. Gubbins, Langmuir, 13, 1737-1745 (1997).
  • W. Rudzinski; D. H. Everett, Adsorption of gases on heterogeneous surfaces, Academic Press, London 1992.
  • D. Nicholson; R. G. Silvester, J. Coll. Inter. Science, 62, 447-453 (1977).
  • J. A. O'Brien; A. J. L. Myers, Chem. Soc. Far. Trans. I, 81, 355-373 (1985).
  • M. J. Bojan, W. A. Steele, Surf. Sc. Lett., 199, L395 (1988).
  • V. A. Bakaev, W. A. Steele, Langmuir, 8, 148 (1992).
  • M. J. Bojan, A. V. Vernov, W. A. Steele, Langmuir, 8, 901 (1992).
  • V. A. Bakaev, W. A. Steele, Langmuir, 8, 1379 (1992).
  • F. R. Siperstein, K. E. Gubbins, Mol. Sim., 27, 339-345 (2001).
  • F. R. Siperstein, K. E. Gubbins, Langmuir, 19, 2049-2057 (2003).
  • J.-M. R. Pellenq, P. Levitz, Mol. Phys., 100, 2059-2077 (2002).
  • B. Kuchta, L. Firlej, M. Marzec, P. Boulet, Adsorption (2007, in press)
  • B. Kuchta, M. Marzec, L. Firlej, P. Boulet, (in preparation)
  • J. Puibasset, J. Chem. Phys., 127, 154701 (2007).
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_v10063-009-0013-3
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.