Computer Simulations of Sorption in Model Cylindrical Pores
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.
KeywordsPore Radius Pore Geometry Cylindrical Pore Grand Canonical Monte Carlo Monte Carlo Trial
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