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Computer Simulations of Sorption in Model Cylindrical Pores

  • M. J. Bojan
  • W. A. Steele
Part of the The Kluwer International Series in Engineering and Computer Science book series (SECS, volume 356)

Abstract

Computer simulations of the sorption of krypton in several model micropores at 120 K are reported. The pores were taken to be cylindrical, some straight-walled and some with constrictions created by allowing the radii to vary sinusoidally with position along the pore axis; however, the pore walls were rough and heterogeneous on the atomic scale due to the inclusion of atomic structure in the interaction model. Isotherms and energies of adsorption are presented that include the regions of capillary condensation-evaporation. The properties of the pores were varied by changing the strength of the atom-pore wall interaction. As the interaction was weakened, a gradual approach to non-wetting behavior was observed. In nearly all cases, the classical theory based on the Kelvin equation fails to describe the observations.

Keywords

Pore Radius Pore Geometry Cylindrical Pore Grand Canonical Monte Carlo Monte Carlo Trial 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 1996

Authors and Affiliations

  • M. J. Bojan
    • 1
  • W. A. Steele
    • 1
  1. 1.Department of ChemistryThe Pennsylvania State UniversityUniversity ParkUSA

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