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EQUILIBRIUM AND STRUCTURAL PROPERTIES OF GAS MOLECULES ADSORBED IN ZEOLITE A
Korean Journal of Chemical Engineering, January 1996, 13(1), 30-34(5), 10.1007/BF02705885
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Abstract
The equilibrium and structural properties of gas molecules confined within zeolite pore cavities were investigated via grand canonical ensemble Monte Carlo simulations. The Lennard-Jones 6-12 potential was chosen to be a representative model for the system of adsorbed argon gases inside 5A zeolites. The adsorption isotherm, the isosteric heat of adsorption, the energy distribution curve and the mass density profile were computed for the temperature of 203 K and 297 K over the bulk pressure range varying from 50 kPa to 400kPa. The simulation results were compared with the experimental measurement, and, in the range of temperature and pressure considered here, the Monte Carlo data were shown to be in reasonable agreement with the available experimental values. It was observed that, at the higher surface coverage, adsorbate molecules formed the monolayer structure near the zeolite pore wall and promoted the second layer close to the cavity center under the influence of both argon-argon and argon-zeolite potential minima.
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deLara EC, Kahn R, Goulay AM, J. Chem. Phys., 90, 7482 (1989)
Cracknell RF, Gubbins KE, Langmuir, 9, 824 (1993)
June RL, Bell AT, Theodorou DN, J. Phys. Chem., 94, 8232 (1990)
Lee IL, "Molecular Thermodynamics of Nonideal Fluids," Butterworth Publishers, London (1988)
MacElroy JMD, Suh SH, AIChE Symp. Ser., 82, 133 (1986)
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MacElroy JMD, Suh SH, Mol. Simul., 2, 313 (1989)
MacElroy JMD, Raghavan K, J. Chem. Phys., 93, 2068 (1990)
McCormick AV, Chmelka BF, Mol. Phys., 73, 603 (1991)
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Soto JL, Myers AL, Mol. Phys., 42, 971 (1981)
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Szostak R, "Handbook of Molecular Sieves," Van Nostrand Reinhold, New York (1992)
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Van Tassel PR, Davis HT, McCormick AV, Mol. Phys., 73, 1107 (1991)
Van Tassel PR, Davis HT, McCormick AV, Mol. Phys., 76, 411 (1992)
Van Tassel PR, Davis HT, McCormick AV, J. Chem. Phys., 98, 8919 (1993)
Woods GB, Panagiotopoulos AZ, Rowlinson JS, Mol. Phys., 63, 49 (1988)
Woods GB, Rowlinson JS, J. Chem. Soc.-Faraday Trans., 85, 765 (1989)
Yang RT, "Gas Separation by Adsorption Processes," Butter-worth Publishers, London (1987)
Yashonath S, Demontis P, Klein ML, Chem. Phys. Lett., 153, 551 (1988)
