Molecular Simulation of Pure Fluid and Binary Mixture Adsorption in Buckytubes and MCM-41

  • M. W. Maddox
  • K. E. Gubbins
Part of the The Kluwer International Series in Engineering and Computer Science book series (SECS, volume 356)


Grand canonical Monte Carlo (GCMC) molecular simulation is used to study the adsorption of argon in model buckytubes and an equimolar argon/nitrogen mixture in a model MCM-41 pore. The critical buckytube pore diameter above which argon exhibits first-order condensation at 77 K is determined to be between 1.5 nm and 2.0 nm. At pressures below 0.0002 atm, nitrogen is selectively adsorbed into a 1.9 nm diameter MCM-41 pore at 77 K. At higher pressures an interesting reversal of selectivity is demonstrated and argon is preferentially adsorbed.


Adsorption Isotherm Pore Wall Capillary Condensation Desorption Branch Pure Fluid 
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Copyright information

© Kluwer Academic Publishers 1996

Authors and Affiliations

  • M. W. Maddox
    • 1
  • K. E. Gubbins
    • 1
  1. 1.School of Chemical EngineeringCornell UniversityIthacaUSA

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