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| - Molecular Dynamics Simulations on the Effects of Diameter and Chirality on HydrogenAdsorption in Single Walled Carbon Nanotubes
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| - We present systematic molecular dynamics simulation studies of hydrogen storage in single walled carbonnanotubes of various diameters and chiralities using a recently developed curvature-dependent force field.Our main objective is to address the following fundamental issues: 1. For a given H2 loading and nanotubetype, what is the H2 distribution in the nanotube bundle? 2. For a given nanotube type, what is the maximalloading (H2 coverage)? 3. What is the diameter range and chirality for which H2 adsorption is most energeticallyfavorable? Our simulation results suggest strong dependence of H2 adsorption energies on the nanotube diameterbut less dependence on the chirality. Substantial lattice expansion upon H2 adsorption was found. The averageadsorption energy increases with the lowering of nanotube diameter (higher curvature) and decreases withhigher H2 loading. The calculated H2 vibrational power spectra and radial distribution functions indicate astrong attractive interaction between H2 and nanotube walls. The calculated diffusion coefficients are muchhigher than what has been reported for H2 in microporous materials such as zeolites, indicating that diffusivitydoes not present a problem for hydrogen storage in carbon nanotubes.
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