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.
Ravikovitch
Peter I
PI
Center for Modeling and Characterization of Nanoporous Materials, TRI/Princeton, 601 Prospect Ave., Princeton, New Jersey 08540, USA. ravikovi@triprinceton.org
Vishnyakov
Aleksey
A
Neimark
Alexander V
AV
Ribeiro Carrott
Manuela M L
MM
Russo
Patrícia A
PA
Carrott
Peter J
PJ