Characterization of micro-mesoporous materials from nitrogen and toluene adsorption: experiment and modeling.

Universal mechanisms of adsorption and capillary condensation of toluene and nitrogen on ordered MCM-41 and PHTS materials are studied by means of high-resolution experiments and Monte Carlo molecular simulations. A molecular simulation model of toluene adsorption in silica nanopores, which accounts for surface heterogeneity, and a hybrid molecular-macsroscopic method for pore size distribution (PSD) calculations have been developed. For a range of reference materials, the PSD results obtained from toluene isotherms are consistent with the results of nitrogen adsorption using the nonlocal density functional theory method.