Molecular modeling study of hydrogen storage in carbon nanotubes

Molecular mechanics calculations and molecular dynamics simulations were carried out for the systems consisting of (5, 5)armchair, (9, O)zigzag, (7, 3)chiral nanotubes and for the nanotube bundle built of seven (5, 5)armchair nanotubes and hydrogen molecules with the aim to analyze the possibility of the use of nanotubes as hydrogen containers. Contrary to earlier calculations in which the condition of the nanotubes rigidity was imposed and hydrogen molecules were treated as spheres, the CVFF and ESFF force fields used do not imply such limitations. The results of the calculations seem to indicate that high hydrogen content in the nanotubes cannot be achieved through physisorption. (C) 2002 Published by Elsevier Science B.V.