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Korean Journal of Chemical Engineering, Vol.26, No.4, 1098-1105, 2009
Monte Carlo simulation on the adsorption properties of carbon tetrachloride, neopentane, and cyclohexane in MCM-41
The adsorption properties of carbon tetrachloride, neopentane, and cyclohexane in MCM-41 with heterogeneous and cylindrical pores have been studied by using grand canonical ensemble Monte Carlo simulation. The adsorption isotherm, average potential of adsorbate, isosteric heat of adsorption, and number density of molecules in MCM-41 were calculated. The simulated isotherms were compared with experimental ones. Also, different adsorption behaviors in MCM-41 with pore diameter of 2.2 and 3.2 nm were discussed. The capillary-condensation pressure increased for a given adsorbate with an increase in pore diameter. The average densities of carbon tetrachloride, neopentane, and cyclohexane in the two different pores above the capillary-condensation pressure were smaller than the corresponding liquid densities by about 12%. The adsorbate molecules did not form the multilayer in pore below the capillarycondensation
pressure. The number of adsorption layers of molecules was constant in a given pore for the three adsorbates above the capillary-condensation pressure. Carbon tetrachloride molecules in pore were also ordered along the pore axis.
[References]
- Zhao XS, Lu GQ, Millar GJ, Ind. Eng. Chem. Res., 35(7), 2075, 1996
- Selvam P, Bhatia SK, Sonwane CG, Ind. Eng. Chem. Res., 40(15), 3237, 2001
- Panagiotopoulos AZ, Mol. Simulation, 9, 1, 1992
- Smit B, Siepmann JI, J. Phys. Chem., 98(34), 8442, 1994
- Chihara K, Mellot CF, Cheetham AK, Harms S, Mangyo H, Omote M, Kamiyama R, Korean J. Chem. Eng., 17(6), 649, 2000
- Kim BH, Kum GH, Seo YG, Korean J. Chem. Eng., 20(1), 104, 2003
- Carvalho AJP, Ferreira T, Candeias AJE, Ramalho JPP, J. Mol. Struct. (Theochem), 729, 65, 2005
- Fox JP, Bates SP, Langmuir, 21(10), 4746, 2005
- Maddox MW, Olivier JP, Gubbins KE, Langmuir, 13(6), 1737, 1997
- Koh CA, Montanari T, Nooney RI, Tahir SF, Westacott RE, Langmuir, 15(18), 6043, 1999
- Yun JH, Duren T, Keil FJ, Sexton NA, Langmuir, 18(7), 2693, 2002
- He YF, Seaton NA, Langmuir, 19(24), 10132, 2003
- Cao D, Shen Z, Chen J, Zhang X, Microporous and Mesoporous Mater., 67, 159, 2004
- Kuchta B, Llewellyn P, Denoyel R, Firlej L, Colloids Surf. A, 241, 137, 2004
- Kuchta B, Denoyel R, Firlej L, Colloids Surf. A, 241, 143, 2004
- Yang X, Yue X, Colloids Surf. A, 301, 166, 2007
- Coasne B, Pellenq RJM, J. Chem. Phys., 120(6), 2913, 2004
- Coasne B, Hung FR, Pellenq RJM, Siperstein FR, Gubbins KE, Langmuir, 22(1), 194, 2006
- van Beest BWH, Kramer GJ, van Santen RA, Phy. Rev. Lett., 64, 1955, 1990
- de Pablo JJ, Bonnin M, Prausnitz JM, Fluid Phase Equilibria, 73, 187, 1992
- Rey R, Pardo LC, Llanta E, Ando K, Lopez DO, Tamarit JL, Barrio M, J. Chem. Phys., 112(17), 7505, 2000
- Gupta A, Clark LA, Snurr RQ, Langmuir, 16(8), 3910, 2000
- Smit B, Mol. Phys., 85, 153, 1995
- Errington JR, Panagiotopoulos AZ, J. Chem. Phys., 111(21), 9731, 1999
- Martin MG, Siepmann JI, J. Phys. Chem. B, 103(21), 4508, 1999
- Macedonia MD, Maginn EJ, Mol. Phys., 96, 1375, 1999
- Lide DR, Kehiaian HV, CRC handbook of thermophysical and thermochemical data, CRC Press, Boca Raton, 1994
- Hakuman M, Naono H, J. Colloid Interface Sci., 241(1), 127, 2001
- Carrott MMLR, Candeias AJE, Carrott PJM, Ravikovitch PI, Neimark AV, Sequeira AD, Microporous and Mesoporous Mater., 47, 323, 2001
- Muller EA, Hung FR, Gubbins KE, Langmuir, 16(12), 5418, 2000
- Lide DR, CRC handbook of chemistry and physics, CRC Press, Boca Raton, 1999
- Ravikovitch PI, Vishnyakov A, Neimark AV, Carrott MMLR, Russo PA, Carrott PJ, Langmuir, 22(2), 513, 2006
- Striolo A, Chialvo AA, Gubbins KE, Cummings PT, J. Chem. Phys., 122, 234712, 2005
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