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cond-mat.mtrl-sci2012★ 140 cited
Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study
Brandon C. Wood, Shreyas Y. Bhide, Debosruti Dutta +5
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations t…
cond-mat.mtrl-sci2004
Diffusive and Superdiffusive Motion of sorbates in Carbon nanotubes
Shreyas Y. Bhide, Debashree Ghosh, S. Yashonath +1
Molecular dynamics simulations of sorbates of different sizes confined to the interior of carbon nanotubes are reported. The mean squared displacement shows gradual change from dif…