Molecular simulation of fluid adsorption in buckytubes and MCM-41 |
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Authors: | M W Maddox K E Gubbins |
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Affiliation: | (1) School of Chemical Engineering, Cornell University, 14850 Ithaca, New York, USA |
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Abstract: | We report grand canonical Monte Carlo (GCMC) molecular-simulation studies of argon and nitrogen in models of two novel adsorbents, buckytubes and MCM-41. Buckytubes are monodisperse carbon tubes with internal diameters of 1–5 nm and a regular pore structure. MCM-41 is one member of a new family of highly uniform mesoporous aluminosilicates produced by Mobil. The pore size of MCM-41 can be accurately controlled within the range 1.5-I.0 nm. The adsorption of argon in a buckytube and the adsorption of nitrogen in two different MCM-41 pores are studied at 77 K. Both fluids are modeled as Lennard-Jones spheres. and an averaged fluid-wall potential, dependent only on the distance of the adsorbed molecule from the center of the tube or pore is used. Isotherms and isosteric heats are calculated. Layering transitions and a hysteresis loop are observed for the buckytube and good agreement is found between simulated and experimental isotherms for the MCM-41 systems.Paper presented at the Twelfth Symposium on Thermophysical Properties, June 19–24, 1994, Boulder, Colorado, U.S.A. |
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Keywords: | adsorption aluminosilicates buckytubes grand canonical Monte Carlo isotherms MCM-41 mesoporous |
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