Abstract
Grand Canonical Monte Carlo simulations are used to study the adsorption of benzene at 298 K in an atomistic cylindrical silica nanopore of a diameter 3.6 nm. The adsorption involves a transition from a partially filled pore (a two layers thick film at the pore surface) to a completely filled pore configuration. Strong layering of the benzene molecules at the pore surface is observed. It is found that the layering decays as the distance to the pore surface increases. The position of the peaks for the density of the C, H atoms and the center of mass of the molecules shows that benzene molecules prefer an orientation in which their ring is perpendicular to the pore surface. This result is corroborated by calculating orientational order parameters and examining the distribution of the distances between the H and C atoms of the benzene molecules and the H and O atoms of the silica substrate.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Alba-Simionesco, C., Dosseh, G., Dumont, E., Frick, B., Geil, B., Morineau, D., Teboul, V., Xia, Y.: Confinement of molecular liquids: consequences on thermodynamics, static and dynamical properties of benzene and toluene. Eur. Phys. J. E 12, 19–28 (2003)
Alba-Simionesco, C., Coasne, B., Dosseh, G., Dudziak, G., Gubbins, K.E., Radhakrishnan, R., Sliwinska-Bartkowiak, M.: Effects of confinement on freezing and melting. J. Phys. Condens. Matter 18, R15–R68 (2006)
Coasne, B., Pellenq, R.J.-M.: Grand Canonical Monte Carlo simulation of argon adsorption at the surface of silica nanopores: effect of pore size, pore morphology, and surface roughness. J. Chem. Phys. 120, 2913–2922 (2004a)
Coasne, B., Pellenq, R.J.-M.: A Grand Canonical Monte Carlo study of capillary condensation in mesoporous media: effect of the pore morphology and topology. J. Chem. Phys. 121, 3767–3774 (2004b)
Coasne, B., Gubbins, K.E., Pellenq, R.J.-M.: A Grand Canonical Monte Carlo study of adsorption and capillary phenomena in nanopores of various morphologies and topologies: testing the BET and BJH characterization methods. Part. Part. Charact. Syst. 21, 149–160 (2004)
Coasne, B., Hung, F.R., Pellenq, R.J.M., Siperstein, F.R., Gubbins, K.E.: Adsorption of simple gases in MCM-41 materials: the role of surface roughness. Langmuir 22, 194–202 (2006a)
Coasne, B., Galarneau, A., Di Renzo, F., Pellenq, R.J.M.: Gas adsorption in mesoporous micelle-templated silicas: MCM-41, MCM-48, and SBA-15. Langmuir 22, 11197–11105 (2006b)
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., Gubbins, K.E.: Adsorption and structure of benzene on silica surfaces and nanopores. Langmuir (2007, to be submitted)
Dosseh, G., Xia, Y., Alba-Simionesco, C.: Cyclohexane and benzene confined in MCM-41 and SBA-15: confinement effects on freezing and melting. J. Phys. Chem. B 107, 6445–6453 (2003)
Evans, R.: Fluids adsorbed in narrow pores: phase equilibria and structure. J. Phys. Condens. Matter 2, 8989–9007 (1990)
Frenkel, D., Smit, B.: Understanding Molecular Simulation, 2nd edn. Academic, New York (2002)
Gallo, P., Ricci, M.A., Rovere, M.: Layer analysis of the structure of water confined in Vycor glass. J. Chem. Phys. 116, 342–346 (2002)
Gelb, L.D.: The ins and outs of capillary condensation in cylindrical pores. Mol. Phys. 100, 2049–2057 (2002)
Gelb, L.D., Gubbins, K.E., Radhakrishnan, R., Sliwinska-Bartkowiak, M.: Phase separation in confined systems. Rep. Prog. Phys. 62, 1573–1659 (1999)
He, Y., 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)
Jorgensen, W.L., Severance, D.L.: Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene. J. Am. Chem. Soc. 112, 4768–4774 (1990)
Maddox, M.W., Olivier, J.P., Gubbins, K.E.: Characterization of MCM-41 using molecular simulation: heterogeneity effects. Langmuir 13, 1737–1745 (1997)
Morineau, D., Alba-Simionesco, C.: Liquids in confined geometry: how to connect changes in the structure factor to modifications of local order. J. Chem. Phys. 118, 9389–9400 (2003)
Morineau, D., Xia, Y., Alba-Simionesco, C.: Finite size and surface effects on the glass transition of liquid toluene confined in cylindrical mesopores. J. Chem. Phys. 117, 8966–8972 (2002)
Neimark, A.V., Ravikovitch, P.I., Vishnyakov, A.: Bridging scales from molecular simulations to classical thermodynamics: density functional theory of capillary condensation in nanopores. J. Phys. Condens. Matter 15, 347–365 (2003)
Pellenq, R.J.-M., Nicholson, D.: Intermolecular potential function for the physical adsorption of rare gases in zeolite. J. Phys. Chem. 98, 13339–13349 (1994)
Pellenq, R.J.-M., Levitz, P.E.: Capillary condensation in a disordered mesoporous medium: a Grand Canonical Monte Carlo study. Mol. Phys. 100, 2059–2077 (2002)
Puibasset, J., Pellenq, R.J.M.: A Grand Canonical Monte Carlo simulation study of water adsorption on Vycor-like hydrophilic mesoporous silica at different temperatures. J. Phys. Condens. Matter 16, S5329–S5343 (2004)
Ravikovitch, P.I., Vishnyakov, A., Neimark, A.V.: Density functional theories and molecular simulations of adsorption and phase transitions in nanopores. Phys. Rev. E 64, 011602 (2004)
Ribeiro Carrott, M.M.L., Candeias, A.J.E., Carrott, P.J.M., Ravikovitch, P.I., Neimark, A.V., Sequeira, A.D.: Adsorption of nitrogen, neopentane, n-hexane, benzene and methanol for the evaluation of pore sizes in silica grades of MCM-41. Microporous Mesoporous Mater. 47, 323–337 (2001)
Schumacher, C., Gonzalez, J., Wright, P.A., Seaton, N.A.: Generation of atomistic models of periodic mesoporous silica by kinetic Monte Carlo simulation of the synthesis of the material. J. Phys. Chem. B 110, 319–333 (2006)
Soler-Illia, G.J. de A.A., Sanchez, C., Lebeau, B., Patarin, J.: Chemical strategies to design textured materials: from microporous and mesoporous oxides to nanonetworks and hierarchical structures. Chem. Rev. 102, 4093–4138 (2002)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Coasne, B., Alba-Simionesco, C., Audonnet, F. et al. Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas. Adsorption 13, 485–490 (2007). https://doi.org/10.1007/s10450-007-9051-3
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10450-007-9051-3