Abstract Submitted to the NANOTUBE-99 Workshop:

The adsorption of hydrogen gas into charged single-walled carbon nanotubes (SWNTs) is studied by GCMC computer simulation. The hydrogen molecule quadrupole moment and induced dipole interaction with charged nanotubes leads to an increase in adsorption relative to the uncharged tubes of ~10-20% for T=298K and 15-30% for 77K. Long range electrostatic interactions make second layer (exohedral) adsorption significantly higher. Hydrogen molecule orientation-ordering effects and adsorption anisotropy in nanotubes electrostatic field were observed. The geometry of nanotube arrays was optimized at fixed values of charge, temperature and pressure. In general negatively charged nanotubes leads to more adsorption because the quadrupole moment of hydrogen is positive. Calculated isotherms indicate that even charged nanotube arrays are not a suitable sorbents material for achieving DOE target for hydrogen transportation and storage at normal temperatures.

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