Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas

Adsorption

Volumn 13, Issue 5-6, 2007, Pages 485-490

  Coasne, Benoit ^a   Alba Simionesco, Christiane ^b   Audonnet, Fabrice ^b   Dosseh, Gilberte ^b   Gubbins, Keith E ^c  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b UNIVERSITÉ PARIS SUD   (France)

^c North Carolina State University   (United States)

Author keywords

Benzene; Capillary condensation; Monte Carlo simulation; Nanoporous material

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; MESOPOROUS MATERIALS; MONTE CARLO METHODS; SILICA;

CAPILLARY CONDENSATION; NANOPOROUS MATERIAL; PORE CONFIGURATION;

BENZENE;

EID: 36649005522     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-007-9051-3     Document Type: Article

References (27)

1. 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)
2. 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)
3. 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)
4. 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)
5. 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)
6. 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)
7. 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)
8. 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)
9. 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)
10. Evans, R.: Fluids adsorbed in narrow pores: phase equilibria and structure. J. Phys. Condens. Matter 2, 8989-9007 (1990)
11. Frenkel, D., Smit, B.: Understanding Molecular Simulation, 2nd edn. Academic, New York (2002)
12. 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)
13. Gelb, L.D.: The ins and outs of capillary condensation in cylindrical pores. Mol. Phys. 100, 2049-2057 (2002)
14. Gelb, L.D., Gubbins, K.E., Radhakrishnan, R., Sliwinska-Bartkowiak, M.: Phase separation in confined systems. Rep. Prog. Phys. 62, 1573-1659 (1999)
15. 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)
16. 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)
17. Maddox, M.W., Olivier, J.P., Gubbins, K.E.: Characterization of MCM-41 using molecular simulation: heterogeneity effects. Langmuir 13, 1737-1745 (1997)
18. 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)
19. 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)
20. 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)
21. 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)
22. 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)
23. 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)
24. 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)
25. 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)
26. 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)
27. 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)