Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 729, Issue 1-2, Pages 65-69Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2005.01.057
Keywords
grand canonical Monte Carlo; MCM-41; nitrogen adsorption
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Nitrogen adsorption isotherms in infinite hexagonal shaped silica nanopores were obtained by Grand Canonical Monte Carlo simulations and compared with experimental isotherms of this adsorptive on highly regular MCM-41 pure silica materials. The influence of surface irregularity and pore size was analysed. The results indicate that the nitrogen adsorption in MCM-41 is well described by a model using Lennard-Jones N-2 spheres and amorphous hexagonal shaped pores. (c) 2005 Elsevier B.V. All rights reserved.
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