2006 | OriginalPaper | Chapter
A GRAND CANONICAL MONTE CARLO SIMULATION STUDY OF CARBON STRUCTURAL AND ADSORPTION PROPERTIES OF INZEOLITE TEMPLATED CARBON NANOSTRUCTURES
Authors : TH. J. ROUSSEL, C. BICHARA, R. J. M. PELLENQ
Published in: Carbon Nanotubes
Publisher: Springer Netherlands
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We used the Grand-Canonical Monte-Carlo technique (GCMC) to simulate the vapor deposition of carbon in the porosity of various zeolitic nanopores (Silicalite, AlPO4-5, faujasite). The carbon-carbon interactions were described within a Tight-Binding formalism (TB) and the carbon-matrix interactions were assumed to be physisorption. Depending on the pore size and topology, various carbon structures can be obtained.