Nano Science and Technology Institute
Nanotech 2005 Vol. 3
Nanotech 2005 Vol. 3
Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 3
Chapter 10: Computational Methods, Numerics and Software Tools

An Atomistic Simulation Study of Carbon Nanostructure Growth in the Porosity of Different Zeolites

Authors:T. Roussel, C. Bichara and R.J.-M. Pellenq
Affilation:Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR
Pages:660 - 663
Keywords:carbon nanostructures, hydrogen storage, grand canonical Monte-Carlo
Abstract:In this work, we present Grand Canonical Monte-Carlo simulation results for the adsorption of carbon vapour in the pores of various zeolites: AlPO4-5, silicalite and Faujasite (both in its sodium and siliceous form). The carbon-carbon interactions are described within the frame of a Tight Binding approach (fourth momentum’s method) while the carbon-zeolite interactions are modelled using a PN-TrAZ physisorption potential. In the case of AlPO4-5, we demonstrate the possibility of producing the smallest single wall carbon nanotubes (0.4 nm in diameter) in agreement with experiment [Wang N., Tang Z. K., Li G.D., J.S. Li, ’Single-walled 4 Å nanotube arrays’, Nature, 408, 50-51 (2000)]. By contrast, the adsorption of carbon in the porosity of silicalite zeolite allows just the formation of a network of intercrossing carbon chains. The intrinsic stability of such carbon nanostructures was also investigated after removal of the inorganic phase by performing Molecular Dynamics relaxations using a bond order carbon-carbon potential (see for instance. The adsorption isotherm of molecular hydrogen was subsequently calculated at room temperature for each relaxed structure.
An Atomistic Simulation Study of Carbon Nanostructure Growth in the Porosity of Different ZeolitesView PDF of paper
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