Molecular simulation of fluid adsorption in buckytubes and MCM-41

Autor: M. W. Maddox, Keith E. Gubbins
Rok vydání: 1994
Předmět:
Zdroj: International Journal of Thermophysics. 15:1115-1123
ISSN: 1572-9567
0195-928X
DOI: 10.1007/bf01458820
Popis: 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.
Databáze: OpenAIRE
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