Removal of Trace Pollutants by Adsorption: Density Functional Theory and Monte Carlo Simulation

  • Susanne L. Sowers
  • Keith E. Gubbins
Part of the The Kluwer International Series in Engineering and Computer Science book series (SECS, volume 356)


We report calculations, based on density functional theory and molecular simulations, for a simple model of the selective adsorption in carbon pores for three trace contaminants, modeled as CCl4, CF4 and SO2, from nitrogen streams at 300K. The influence of gas pressure, pore width and concentration is studied. In each case there is an optimal pore width and pressure for which the selectivity is greatly enhanced. The pore size distribution of real sorbents is found to significantly degrade the selectivity. The density functional theory is in very good agreement with the simulation results for these infinitely dilute mixtures.


Density Functional Theory Pore Size Distribution Selective Adsorption Helmholtz Free Energy Pore Width 
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.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    T. C. Golden, and S. Sircar, AICHE Journal, 40, 935 (1994).CrossRefGoogle Scholar
  2. 2.
    J. C. Joseph, A. L. Myers, T. C. Golden, and S. Sircar, J. Chem. Soc. Faraday Trans., 89, 3491 (1993).CrossRefGoogle Scholar
  3. 3.
    S. Jiang, K. E. Gubbins, and P. B. Balbuena, J. Phys. Chem., 98, 2403 (1994).CrossRefGoogle Scholar
  4. 4.
    J. O. Hirschfelder, C. F., Curtiss and R. B. Bird, Molecular Theory of Gases and Liquids, 2nd ed, J. Wiley and Sons, New York, 1964.Google Scholar
  5. 5.
    M. J. Bojan, and W. A. Steele, Langmiur, 3, 1123 (1987).CrossRefGoogle Scholar
  6. 6.
    E. M. Duffy, D. L. Severance, and W. L. Jorgensen, J. Am. Chem. Soc., 114, 7535 (1992).CrossRefGoogle Scholar
  7. 7a.
    E. Kierlik and M. L. Rosinberg, Phys. Rev. A, 42, 3382 (1990).CrossRefGoogle Scholar
  8. 7b.
    E. Kierlik and M. L. Rosinberg, Phys. Rev. A, 44, 5025 (1991).CrossRefGoogle Scholar
  9. 8a.
    W. A. Steele, Surf. Sci., 36, 317 (1973).CrossRefGoogle Scholar
  10. 8b.
    W. A. Steele, The Interaction of Gases With Solid Surfaces, Pergman, Oxford, 1974.Google Scholar
  11. 9.
    M. W. Maddox, S. L. Sowers, and K. E. Gubbins, sub. to Adsorption (1995).Google Scholar
  12. 10.
    C. Lastoskie, K. E. Gubbins, and N. Quirke, J. Phys. Chem., 97, 4786 (1993).CrossRefGoogle Scholar

Copyright information

© Kluwer Academic Publishers 1996

Authors and Affiliations

  • Susanne L. Sowers
    • 1
  • Keith E. Gubbins
    • 1
  1. 1.School of Chemical EngineeringCornell UniversityIthacaUSA

Personalised recommendations