Carbon nanostructures were reported to be very promising materials for hydrogen storage, and a great deal of interest has been focused on adsorption of molecular hydrogen in carbon nanostructures. Although many experimental results for hydrogen storage in carbon nanostructures were reported, corresponding theoretical studies have not been developed and adsorption mechanisms have not been fully identified. Better understanding of molecular level phenomena provides clues to designing hydrogen storage that performs better. Atomic simulations are useful in the evaluation of hydrogen storage capacity of carbon nanotubes. In this paper, molecular simulations of hydrogen physisorption in carbon nanotubes were conducted. Hydrogen density distribution near carbon nanotubes was studied, and hydrogen storage capability is determined by computing hydrogen to carbon atom ratio. The peak hydrogen concentration around the nanostructures was simulated to be located relatively consistently around 3 angstroms away from each nanostructure.

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