Abstract
We present results of grand canonical Monte Carlo simulations of adsorption in cylindrical pores with rough surface modeled by a parametric lattice-site approach. The sites are randomly distributed over the pore walls. They could be attractive, neutral or repulsive with respect to the smooth pore model. Each site is characterized by two amplitudes (structural and energetic) which modify locally the structure and energetic properties of the surface. The results presented here show how different parameters of the model affect the mechanism of adsorption and, consequently, the form of the isotherm.
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References
Bakaev, V.A., Steele, W.A.: Grand canonical ensemble computer simulations of adsorption of argon on a heterogeneous surface. Langmuir 8, 148–154 (1992a)
Bakaev, V.A., Steele, W.A.: Computer simulation of the adsorption of argon on the surface of titanium dioxide. 2. Amorphous surface. Langmuir 8, 1379–1384 (1992b)
Bojan, M.J., Steele, W.A.: Computer simulation of physisorption on a heterogeneous surface. Surf. Sci. Lett. 199, L395–L402 (1988)
Bojan, M.J., Vernov, A.V., Steele, W.A.: Simulation studies of adsorption in rough-walled cylindrical pores. Langmuir 8, 901–908 (1992)
Cao, D., Shen, Z., Chen, J., Zhang, X.: Experiment, molecular simulation and density functional theory for investigation of fluid confined in MCM-41. Microporous Mesoporous Mater. 67, 159–166 (2004)
Coasne, B., Galerneau, A., Di Renzo, F., Pellenq, R.J.M.: Gas adsorption in mesoporous micelle-templated silicas: MCM-41. MCM-48, and SBA-15. Langmuir 22, 11097–11105 (2006)
Feuston, B.P., Higgins, J.B.: Model structures for MCM-41 materials: A molecular dynamics simulation. J. Phys. Chem. 98, 4459–4462 (1994)
Fox, J.P., Bates, S.P.: Adsorption and Structure of Hydrocarbons in MCM-41: a computational study. Langmuir 21, 4746–4754 (2005)
He, Y.F., Seaton, N.A.: Experimental and computer simulation studies of the adsorption of ethane, carbon dioxide, and their binary mixtures in MCM-41. Langmuir 19, 10132–10138 (2003)
Hung, F.R., Coasne, B., Gubbins, K.E., Siperstein, F.R., Thommes, M., Sliwinska-Bartkowiak, M.: A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials. In: Llewellyn, P.L., Rodrigues-Reinoso, F., Rouquerol, J., Seaton, N.A. (eds.) Studies in Surface Science and Catalysis, vol. 160, pp. 153–160. Amsterdam (2007)
Kuchta, B., Llewellyn, P., Denoyel, R., Firlej, L.: Modeling of pore wall amorphous structures: influence of wall heterogeneity on the mechanism of adsorption. Krypton and argon adsorption in MCM-41 pore model. Colloids Surf. A Physicochem. Eng. Aspects 241, 137–142 (2004)
Kuchta, B., Firlej, L., Boulet, P., Marzec, M.: Adsorption in cylindrical pores: Mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure. App. Surf. Sci. 253, 5596–5600 (2007)
Maddox, M.W., Olivier, J.P., Gubbins, K.E.: Characterization of MCM-41 using molecular simulation: heterogeneity effect. Langmuir 13, 1737–1745 (1997)
Mischler, C., Kob, W., Binder, K.: Classical and ab-initio molecular dynamic simulation of an amorphous silica surface. Comp. Phys. Commun. 147, 222–225 (2002)
Nicholson, D., Silvester, R.G.: Investigation of step formation in multilayer adsorption-isotherms using a lattice model. J. Colloid Interface Sci. 62, 447–453 (1977)
O’Brien, J.A., Myers, A.L.: Physical adsorption of gases on heterogeneous surfaces–model study of the effects of simultaneous vertical and lateral interactions by Monte–Carlo methods. J. Chem. Soc. Faraday Trans I 81, 355–373 (1985)
Patrikar, R.M.: Modeling and simulation of surface roughness. Appl. Surf. Sci. 228, 213–220 (2004)
Puibasset, J.: Grand canonical, Helmholtz free energy, and entropy calculation in heterogeneous cylindrical pores by the grand canonical Monte Carlo simulation method. J. Phys. Chem. 109, 480–487 (2005)
Ravikovitch, P.I., Neimark, A.V.: Density functional theory model of adsorption on amorphous and microporous silica materials. Langmuir 22, 11171–11176 (2006)
Ravikovitch, P.I., Vishnyakov, A., Neimark, A.V., Ribero Carrott, M.M.L., Russo, P.A., Carrot, P.J.: Characterization of micro-porous materials from nitrogen and toluene adsorption: experiment and modeling. Langmuir 22, 513–516 (2006)
Rudzinski, W., Everett, D.H.: Adsorption of Gases on Heterogeneous Surfaces. Academic Press, London (1992)
Sonwane, C.G., Jones, C.W., Ludovice, P.J.: A model of the structure of MCM-41 incorporating surface roughness. J. Phys. Chem. B 109, 23395–23404 (2005)
Stallons, J.M., Iglesia, E.: Simulations of the structure and properties of amorphous silica surfaces. Chem. Eng. Sci. 56, 4205–4216 (2001)
Vuong, T.Y.F., Monson, P.A.: Surface roughness effects in molecular models of adsorption in heterogeneous porous solids. Langmuir 14, 4880–4886 (1998)
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Kuchta, B., Firlej, L., Marzec, M. et al. Modeling of adsorption in pores with strongly heterogeneous walls: parametric lattice-site wall model. Adsorption 14, 201–205 (2008). https://doi.org/10.1007/s10450-007-9078-5
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DOI: https://doi.org/10.1007/s10450-007-9078-5