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2008 | 63 | 244-256

Article title

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



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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.







Physical description


1 - 1 - 2008
5 - 3 - 2010


  • Laboratoire des Matériaux Divises, Revêtement, Electrocéramiques (MADIREL), Université de Provence, Centre de Saint-Jérôme, 13397 Marseille, France
  • Laboratoire des Colloïdes, Verres et Nanomatériaux (LCVN), Université Montpellier II, 34095 Montpellier, France


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