Abstract
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 capillary-condensation 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.
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X. S. Zhao, G. Q. Lu and G. J. Millar, Ind. Eng. Chem. Res., 35, 2075 (1996).
P. Selvam, S. K. Bhatia and C.G. Sonwane, Ind. Eng. Chem. Res., 40, 3237 (2001).
A. Z. Panagiotopoulos, Mol. Simulation, 9, 1 (1992).
B. Smit and J. I. Siepmann, J. Phys. Chem., 98, 8442 (1994).
K. Chihara, C. F. Mellot, A. K. Cheetham, S. Harms, H. Mangyo, M. Omote and R. Kamiyama, Korean J. Chem. Eng., 17, 649 (2000).
B.-H. Kim, G.-H. Kum and Y.-G. Seo, Korean J. Chem. Eng., 20, 104 (2003).
A. J. P. Carvalho, T. Ferreira, A. J. E. Candeias and J. P. P. Ramalho, J. Mol. Struct. (Theochem), 729, 65 (2005).
J. P. Fox and S. P. Bates, Langmuir, 21, 4746 (2005).
M. W. Maddox, J. P. Olivier and K. E. Gubbins, Langmuir, 13, 1737 (1997).
C. A. Koh, T. Montanari, R. I. Nooney, S. F. Tahir and R. E. Westacott, Langmuir, 15, 6043 (1999).
J.-H. Yun, T. Duren, F. J. Keil and N. A. Seaton, Langmuir, 18, 2693 (2002).
Y. He and N. A. Seaton, Langmuir, 19, 10132 (2003).
D. Cao, Z. Shen, J. Chen and X. Zhang, Microporous and Mesoporous Mater., 67, 159 (2004).
B. Kuchta, P. Llewellyn, R. Denoyel and L. Firlej, Colloids Surf. A, 241, 137 (2004).
B. Kuchta, R. Denoyel and L. Firlej, Colloids Surf. A, 241, 143 (2004).
X. Yang and X. Yue, Colloids Surf. A, 301, 166 (2007).
B. Coasne and R. J.-M. Pellenq, J. Chem. Phys., 120, 2913 (2004).
B. Coasne, F. R. Hung, R. J.-M. Pellenq, F. R. Siperstein and K. E. Gubbins, Langmuir, 22, 194 (2006).
B. W. H. van Beest, G. J. Kramer and R. A. van Santen, Phy. Rev. Lett., 64, 1955 (1990).
J. J. de Pablo, M. Bonnin and J. M. Prausnitz, Fluid Phase Equilibria, 73, 187 (1992).
R. Rey, L. C. Pardo, E. Llanta, K. Ando, D. O. Lopez, J. L. Tamarit and M. Barrio, J. Chem. Phys., 112, 7505 (2000).
A. Gupta, L. A. Clark and R. Q. Snurr, Langmuir, 16, 3910 (2000).
B. Smit, Mol. Phys., 85, 153 (1995).
J. R. Errington and A. Z. Panagiotopoulos, J. Chem. Phys., 111, 9731 (1999).
M. G. Martin and J. I. Siepmann, J. Phys. Chem. B, 103, 4508 (1999).
M. D. Macedonia and E. J. Maginn, Mol. Phys., 96, 1375 (1999).
D. R. Lide and H. V. Kehiaian, CRC handbook of thermophysical and thermochemical data, CRC Press, Boca Raton (1994).
M. Hakuman and H. Naono, J. Colloid Interface Sci., 241, 127 (2001).
M. M. L. R. Carrott, A. J. E. Candeias, P. J. M. Carrott, P. I. Ravikovitch, A.V. Neimark and A. D. Sequeira, Microporous and Mesoporous Mater., 47, 323 (2001).
E. A. Muller, F. R. Hung and K. E. Gubbins, Langmuir, 16, 5418 (2000).
D. R. Lide, CRC handbook of chemistry and physics, CRC Press, Boca Raton (1999).
P. I. Ravikovitch, A. Vishnyakov, A. V. Neimark, M. M. L. R. Carrott, P. A. Russo and P. J. Carrott, Langmuir, 22, 513 (2006).
A. Striolo, A. A. Chialvo, K. E. Gubbins and P. T. Cummings, J. Chem. Phys., 122, 234712 (2005).
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Moon, S.D., Choi, D.W. Monte Carlo simulation on the adsorption properties of carbon tetrachloride, neopentane, and cyclohexane in MCM-41. Korean J. Chem. Eng. 26, 1098–1105 (2009). https://doi.org/10.1007/s11814-009-0183-x
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DOI: https://doi.org/10.1007/s11814-009-0183-x