Capillary condensation in cylindrical nanopores

Silvina M. Gatica, Milton W. Cole

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Abstract

Using grand canonical Monte Carlo simulations, we have explored the phenomenon of capillary condensation (CC) of Ar at the triple temperature inside infinitely long, cylindrical pores. Pores of radius R=1nm, 1.7 nm, and 2.5 nm have been investigated using a gas-surface interaction potential parametrized by the well depth D of the gas on a planar surface made of the same material as that comprising the porous host. For strongly attractive situations-i.e., large D-one or more (depending on R) Ar layers adsorb successively before liquid fills the pore. For very small values of D, in contrast, negligible adsorption occurs at any pressure P below saturated vapor pressure P0; above saturation, there eventually occurs a threshold value of P at which the coverage jumps from empty to full, nearly discontinuously. Hysteresis is found to occur in the simulation data whenever abrupt CC occurs-i.e., for R≥1.7nm-and for small D when R=1nm. Then, the pore-emptying branch of the adsorption isotherm exhibits larger coverage N than the pore-filling branch, as is known from many experiments and simulation studies. The relation between CC and wetting on planar surfaces is discussed in terms of a threshold value of D, which is about one-half of the value found for the wetting threshold on a planar surface. This finding is consistent with a simple thermodynamic model of the wetting transition developed previously.

Original languageEnglish (US)
Article number041602
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume72
Issue number4
DOIs
StatePublished - Oct 1 2005

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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