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Title: Modelling hydrogen storage inside fullerenes
Authors: Duangkamon Baowan
Kittisak Chayantrakom
Pairote Satiracoo
Keywords: hydrogen storage;fullerenes;Lennard-Jones potential;an equation of state;mathematical model
Issue Date: 2013
Publisher: International Society for Southeast Asian Agricultural Sciences
Citation: Satiracoo P, Chayantrakom K, Baowan D. Modelling hydrogen storage inside fullerenes. Journal of Nanotechnology in Engineering and Medicine. 2013;2:11-8.
Abstract: Carbon-based nanomaterials such as fullerenes and nanotubes have been intensively studied due to the potential application for hydrogen storage materials. However, those recent studies have been carried out through experiments and computationally intensive molecular simulations. In this study, the storage of hydrogen molecules inside fullerenes has been investigated based on applied mathematical modelling using the basic principles of mechanics. The Lennard-Jones potential is employed to determine the total potential energy of the system. The encapsulation of hydrogen molecules inside fullerenes have been examined using the continuous approximation and an equation of state. The model is validated against the existing experimental data and molecular dynamics simulations. Furthermore, the effects of pressure and temperature on the encapsulation process have been studied. The main advantage of the approaches used in this study is that it provides analytical formulae which can generate important insights into encapsulation process and reveal optimal parameters or situations that might be otherwise almost impossible through experimentation.
ISSN: 1949-2944
Appears in Collections:Mathematics: International Proceedings

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