Hostname: page-component-78c5997874-ndw9j Total loading time: 0 Render date: 2024-11-17T16:27:38.856Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Modeling of Selective Adsorption from Mixtures

Published online by Cambridge University Press:  10 February 2011

T. J. Bandosz ,
F. J. Blas ,
K. E. Gubbins ,
C. L. McCallum ,
S. C. McGrother ,
S. L. Sowers  and
L. F. Vega
T. J. Bandosz
Affiliation:
Department of Chemistry, The City College of New York, New York, NY 10031
F. J. Blas
Affiliation:
Escola Tècnica Superior d'Enginyeria Química, Carretera de Sálou, s/n 43006 Tarragona, Spain
K. E. Gubbins
Affiliation:
School of Chemical Engineering, Cornell University Ithaca, New York, 14853
C. L. McCallum*
Affiliation:
School of Chemical Engineering, Cornell University Ithaca, New York, 14853
S. C. McGrother
Affiliation:
School of Chemical Engineering, Cornell University Ithaca, New York, 14853
S. L. Sowers*
Affiliation:
School of Chemical Engineering, Cornell University Ithaca, New York, 14853
L. F. Vega
Affiliation:
Escola Tècnica Superior d'Enginyeria Química, Carretera de Sálou, s/n 43006 Tarragona, Spain
*
* Intel Corporation, 5000 W. Chandler Blvd, Chandler, AZ 85226.
† Westvaco, Laurel Technical Center, 1101 Johns Hopkins Rd, Laurel, MD 20723.
Get access

Abstract

Molecular simulation methods provide a means for carrying out systematic studies of the factors affecting adsorption phenomena. For selective adsorption, the selectivity is strongly affected by the interaction energy with the pore walls, molecular size and shape, site specific interactions, entropie effects, differences in diffusion rates, and networking effects. Two recent studies of site specific selectivity will be described. The first is an investigation of the effect of oxygenated surface sites on the adsorption of water vapor on activated carbons. Hydrogen-bonding sites are modeled using off-center square well interactions for both water and wall sites; wall sites are placed at the edges of the graphite micro-crystals. New experimental results for water adsorption at low pressures on carefully characterized activated carbons are reported, and are found to be in good agreement with the simulations. In the second application, we consider the separation of alkene/alkane mixtures using aluminas whose surfaces have been doped with metal ions, π-complexation between these metal ions and the alkenes can produce a highly selective separation. The simulations are found to be in good agreement with the available experimental data, and have been used to predict separations for other conditions not yet studied in the laboratory.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 497: Symposium Z – Recent Advances in Catalytic Materials , 1997 , 231
Copyright
Copyright © Materials Research Society 1998

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Sing, K.S.W., Everett, D.H., Haul, R.A.W., Moscou, L., Pierotti, R.A., Rouquerol, J., and Siemineiewska, T., Pure Appl. Chem. 57, 603 (1985).10.1351/pac198557040603Google Scholar
[2] Antonchenko, V.Y., Davidof, A.S., and Ilyin, V.V., Physics of Water, (Naukova Dumka, Kiev, 1991).Google Scholar
[3] Ulberg, D.E. and Gubbins, K.E., Molec. Sim. 13, 205 (1994).Google Scholar
[4] Ulberg, D.E. and Gubbins, K.E., Molec. Phys. 84, 1139 (1995).Google Scholar
[5] Maddox, M., Ulberg, D.E. and Gubbins, K.E., Fluid Phase Equil. 104, 145 (1995).10.1016/0378-3812(94)02645-HGoogle Scholar
[6] Müller, E.A., Ruil, L.F., Vega, L.F., and Gubbins, K.E., J. Phys. Chem. 100, 1189 (1996).Google Scholar
[7] Balbuena, P.B. and Gubbins, K.E., Langmuir 9, 1801 (1993).Google Scholar
[8] Segarra, E.I. and Glandt, E.D., Chem. Eng. Sci. 49, 2953 (1994).10.1016/0009-2509(94)E0113-5Google Scholar
[9] Steele, W.A., The Interaction of Gases with Solid Surfaces. (Pergamon, Oxford, 1974).Google Scholar
[10] Yang, R.T. and Kikkinides, E.S., AIChE Journal 41, 509 (1995).Google Scholar
[11] Yang, R.T. and Foldes, R., Ind. Eng. Chem. Res. 35, 1006 (1996).Google Scholar
[12] Blas, F.J., Vega, L.F., and Gubbins, K.E., Fluid Phase Equil. in press (1997).Google Scholar
[13] Bandosz, T.J., Jagiełło, J., and Schwarz, J.A., Anal. Chem. 64, 891 (1992).10.1021/ac00032a012Google Scholar
[14] Jagiełło, J., Bandosz, T.J., and Schwarz, J.A., Carbon 30, 63 (1992).Google Scholar
[15] Talu, O. and Meunier, F., AIChE Journal 42(3), 809 (1996).Google Scholar
[16] Bansal, R.C. and Donnet, J., in Carbon Black, edited by Donnet, J., Bansal, R.C., and Wang, M., (Marcel Dekker, New York, 1993).Google Scholar
[17] Soper, A.K. and Phillips, M.G.., Chem. Phys. 107, 47 (1986).Google Scholar
[18] McCallum, C.L., Bandosz, T.J., McGrother, S.C., Müller, E.A., and Gubbins, K.E., in preparation (1997).Google Scholar
[19] Jorgensen, W.L., Madura, J.D., and Swenson, C.J., J. Am. Chem. Soc. 106, 6638 (1984).10.1021/ja00334a030Google Scholar
[20] de la Torre, L.E. Cascarini, Flores, E.S., Llanos, J.L., and Bottani, E.J., Langmuir 11, 4742 (1995).Google Scholar
[21] Xie, Y.-C. and Tand, Y.-Q., Advances in Catalysis 37, 1 (1990).Google Scholar
[22] Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., and Teller, E., J. Chem. Phys. 21, 1087 (1953).Google Scholar