Abstract
We report a Grand Canonical Monte Carlo study of the temperature dependence of adsorption/desorption hysteresis for porous matrices having different morphologies and topologies. We aim at gaining some insights on the concept of critical hysteresis temperature, T cc , defined as the temperature at which the hysteresis loop disappears. Simulated T cc for cylindrical, ellipsoidal, and constricted pores follow the experimental scaling law established for MCM-41 silica materials. In contrast, T cc for Vycor samples with a largest pore size ~2.5 nm and 5.0 nm obey a different relationship, in qualitative agreement with experiments.
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Brovchenko, I., A., Geiger, and A. Oleinikova, “Water in Nanopores. I. Coexistence Curves From Gibbs Ensemble Monte Carlo Simulations” J. Chem. Phys., 120, 1958–1972 (2004).
Coasne, B., “Adsorption et Condensation de Fluides Simples dans le Silicium Mèsoporeux:Une Approche Expèrimentale et par Simulation Monte Carlo” Ph.D. Thesis, University, Paris 7, France, 2003.
Coasne, B., K.E., Gubbins, and R.J.-M. Pellenq, “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. Char. Syst., 21, 149–160 (2004).
Coasne, B. and R.J.-M., Pellenq, “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. and R.J.-M., Pellenq, “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).
Detcheverry, F. et al., “Hysteresis in Capillary Condensation of Gases in Disordered Porous Solids” Physica B, 343, 303–307 (2004).
Evans, R., “Fluids Adsorbed in Narrow Pores:Phase Equilibria and Structure” J. Phys.:Condens. Matter., 2, 8989–9007(1990).
Frenkel, D. and B. Smit, Understanding Molecular Simulation, 2nd ed., New York, Academic, New York, 2002.
Gelb, L.D., “The Ins and Outs of Capillary Condensation in Cylindrical Pores” Mol. Phys., 100, 2049–2057 (2002).
Gelb, L.D. and K.E., Gubbins, “Pore Size Distribution in Porous Glasses:A Computer Simulation Study” Langmuir, 15, 305–308 (1999).
Gelb, L.D. and K.E., Gubbins, “Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses” Fundamentals of Adsorption 7, 333–340 (2002).
Gelb, L.D., K.E. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkowiak, “Phase Separation in Confined Systems” Rev. Prog. Phys., 62, 1573–1659 (1999).
Kierlik, E., P.A. Monson, M.L. Rosinberg, L. Sarkisov, and G. Tarjus, “Capillary Condensation in Disordered Porous Materials:Hysteresis versus Equilibrium Behavior” Phys. Rev. Lett., 87, 055701 (2001).
Kofke, D.A., “Direct Evaluation of Phase Coexistence by Molecular Simulation via Integration Along the Saturation Line” J. Chem. Phys., 98, 4149–4162 (1993).
Morishige, K., H., Fujii, M. Uga, and D. Kinukawa, “Capillary Critical Point of Argon, Nitrogen, Oxygen, Ethylene and Carbon Dioxide in MCM-41” Langmuir, 13, 3494–3498 (1997).
Neimark, A.V., P.I., Ravikovitch, and A. Vishnyakov, “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. and P.E., Levitz, “Capillary Condensation in a Disordered Mesoporous Medium:A Grand Canonical Monte Carlo Study” Mol. Phys., 100, 2059–2077 (2002).
Pellenq, R.J.-M. and D., Nicholson, “Intermolecular Potential Function for the Physical Adsorption of Rare Gases in Zeolite” J. Phys. Chem., 98, 13339–13349 (1994).
Pellenq, R.J.-M., B., Rousseau, and P.E. Levitz, “A Grand Canonical Monte Carlo Study of Argon Adsorption/Condensation in Mesoporous Silica Glasses” Phys. Chem. Chem. Phys., 3, 1207–1212 (2001).
Puibasset, J. and R.J.-M., Pellenq, “Grand Canonical Monte Carlo Study of Water Structure on Hydrophilic Mesoporous and Plane Silica Substrates” J. Chem. Phys., 119, 9226–9232 (2003).
Woo, H.J., L. Sarkisov, and P.A. Monson, “Mean Field Theory of Fluid Adsorption in a Porous Glass” Langmuir, 17, 7472–7475 (2001).
Woo, H.J. and Monson P.A., “Phase Behavior and Dynamics of Fluids in Mesoporous Glasses” Phys. Rev. E, 67, 041207, 1–17 (2003).
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Coasne, B., Gubbins, K.E. & Pellenq, R.JM. Temperature Effect on Adsorption/Desorption Isotherms for a Simple Fluid Confined within Various Nanopores. Adsorption 11 (Suppl 1), 289–294 (2005). https://doi.org/10.1007/s10450-005-5939-y
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DOI: https://doi.org/10.1007/s10450-005-5939-y