EQUILIBRIUM AND STRUCTURAL PROPERTIES OF GAS MOLECULES ADSORBED IN ZEOLITE A

Suh SH; Kim BH; Kim SC

Korean Journal of Chemical Engineering, Vol.13, No.1, 30-34, January, 1996

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.

[References]

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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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Nicholson D, Parsonage NG, "Computer Simulation and the Statistical Mechanics of Adsorption," Academic Press, New York (1982)
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Soto JL, Myers AL, Mol. Phys., 42, 971 (1981)
Suh SH, Kim JS, Park CY, HWAHAK KONGHAK, 29(6), 742 (1991)
Suh SH, Park HK, Korean J. Chem. Eng., 11(3), 198 (1994)
Szostak R, "Handbook of Molecular Sieves," Van Nostrand Reinhold, New York (1992)
Titiloye JO, Tschaufeser P, Parker SC, "Spectroscopic and Computational Studies of Supramolecular Systems," Davies, J.E.D. ed., Kluwer Academic Publishers, Netherlands, p. 137 (1992)
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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)

[Referenced By]

[1] Adams DJ, Mol. Phys., 29, 307 (1975)

[2] Allen MP, Tildesley DJ, "Computer Simulationof Liquids," Clarendon Press, Oxford (1987)

[3] Catlow CRA, Freeman CM, Vessal B, Tomlinson SM, Leslie M, J. Chem. Soc.-Faraday Trans., 87, 1947 (1991)

[4] Cheetham AK, Gale JD, "Modelling of Structure and Reactivitiy in Zeolites," Catlow, C.R.A. ed., Academic Press, New York, p. 63 (1992)

[5] deLara EC, Kahn R, Goulay AM, J. Chem. Phys., 90, 7482 (1989)

[6] Cracknell RF, Gubbins KE, Langmuir, 9, 824 (1993)

[7] June RL, Bell AT, Theodorou DN, J. Phys. Chem., 94, 8232 (1990)

[8] Lee IL, "Molecular Thermodynamics of Nonideal Fluids," Butterworth Publishers, London (1988)

[9] MacElroy JMD, Suh SH, AIChE Symp. Ser., 82, 133 (1986)

[10] MacElroy JMD, Suh SH, Mol. Phys., 60, 475 (1987)

[11] MacElroy JMD, Suh SH, Mol. Simul., 2, 313 (1989)

[12] MacElroy JMD, Raghavan K, J. Chem. Phys., 93, 2068 (1990)

[13] McCormick AV, Chmelka BF, Mol. Phys., 73, 603 (1991)

[14] Miller GW, Knaebel KS, Ikels KG, AIChE J., 33, 194 (1987)

[15] Nicholson D, Parsonage NG, "Computer Simulation and the Statistical Mechanics of Adsorption," Academic Press, New York (1982)

[16] Ramdas S, "Computer-Aided Molecular Design," Richards, W.G. ed., VCH Publishers, New York, p. 221 (1989)

[17] Razmus DM, Hall CK, AIChE J., 37, 769 (1991)

[18] Soto JL, Myers AL, Mol. Phys., 42, 971 (1981)

[19] Suh SH, Kim JS, Park CY, HWAHAK KONGHAK, 29(6), 742 (1991)

[20] Suh SH, Park HK, Korean J. Chem. Eng., 11(3), 198 (1994)

[21] Szostak R, "Handbook of Molecular Sieves," Van Nostrand Reinhold, New York (1992)

[22] Titiloye JO, Tschaufeser P, Parker SC, "Spectroscopic and Computational Studies of Supramolecular Systems," Davies, J.E.D. ed., Kluwer Academic Publishers, Netherlands, p. 137 (1992)

[23] Van Tassel PR, Davis HT, McCormick AV, Mol. Phys., 73, 1107 (1991)

[24] Van Tassel PR, Davis HT, McCormick AV, Mol. Phys., 76, 411 (1992)

[25] Van Tassel PR, Davis HT, McCormick AV, J. Chem. Phys., 98, 8919 (1993)

[26] Woods GB, Panagiotopoulos AZ, Rowlinson JS, Mol. Phys., 63, 49 (1988)

[27] Woods GB, Rowlinson JS, J. Chem. Soc.-Faraday Trans., 85, 765 (1989)

[28] Yang RT, "Gas Separation by Adsorption Processes," Butter-worth Publishers, London (1987)

[29] Yashonath S, Demontis P, Klein ML, Chem. Phys. Lett., 153, 551 (1988)