Simulation of Sorption and Dynamic Behaviors of Cyclohexane in Silicalite

Jong Myung Lee; Byoung Joon Ahn

Journal of Industrial and Engineering Chemistry, Vol.3, No.4, 335-338, December, 1997

Department of Chemistry, Chonbuk Natioanl University, Chonju 561-756, Korea
¹Department of Chemistry Education, Chonbuk National University, Chonju 561-756, Korea

Simulation of sorption and transport of cyclohexane in the silicalite zeolite have been carried out using CERIUS² package. The result shows that four cyclohexane molecules can be adsorbed in every unit cell of the zeolite and all cyclohexanes are located in channel intersections of the zeolite, as compared this results to the experimental results determined by volumetric method. Diffusional transport of cyclohexane is found to strongly depend on the shape as well as the size of the zeolite pore.

[References]

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[1] Young LB, Butter SA, Kaeding W, J. Catal., 76, 418 (1992)

[2] Meisel SL, McCullough JP, Lechthaler CH, Weisz PB, Chemtech, 6, 86 (1976)

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

[4] Pickett SD, Nowak AK, Thomas JM, Peterson BK, Swift JFP, Cheetham AK, DenOuden CJJ, Smit B, Post MFM, J. Phys. Chem., 94, 1233 (1990)

[5] Maeder V, Auroux AJ, J. Phys. Chem., 94, 316 (1990)

[6] Inui T, Nakazaki Y, Zeolites, 11, 434 (1991)

[7] Wu P, Debebe A, Ma YH, Zeolites, 3, 118 (1983)

[8] Caravias F, Myers AL, Mol. Simul., 8, 23 (1991)

[9] Stapleton MR, Tildesley DJ, Quirke N, J. Chem. Phys., 92, 4456 (1990)

[10] Mayo SL, Olafson BD, Goddard WA, J. Phys. Chem., 94, 8897 (1990)

[11] Olson DH, Kokotailo GT, Lawton SL, Meier WM, J. Chem. Phys., 85, 2238 (1981)

[12] Chon H, Ahn BJ, Park SE, Proc. 8th Int. Cong. on Catal., p. 555, DECHEMA, Berlin (West) (1984)

[13] Nicholas JB, Trouw FR, Mertz JE, Iton LE, Hopfinger AJ, J. Phys. Chem., 97, 4149 (1993)

[14] Topso NY, Pederson EK, Derouane EG, J. Catal., 70, 4 (1981)

[15] Satterfield CN, Heterogeneous Catalysis in Practice, Chap. 7, pp. 170-173, McGraw-Hill, New York (1980)

[16] Seo G, Jeong HS, Lee JM, Ahn BJ, Stud. Surf. Sci. Catal., 105, 1431 (1997)