MODELLING HYDROGEN STORAGE INSIDE FULLERENCES

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.