Functionalized single walled carbon nanotubes as template for water storage device
作者： Sanjib Paul , Srabani Taraphder
DOI: 10.1016/J.CHEMPHYS.2016.09.013
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摘要: Abstract Single walled carbon nanotubes, endohedrally functionalized with a protonated/unprotonated carboxylic acid group, are examined as potential templates for water storage using classical molecular dynamics simulation studies. Following spontaneous entry of molecules into the core model nanotubes (FCNTs), large fraction found to be trapped inside FCNTs lengths 50 and 100 A. Only near two open ends nanotube exchanged bulk solvent. The residence times investigated by varying length tube, suspended functional group protonation state group. Favorable energetic interactions between water, assisted substantial gain in rotational entropy, compensate entropy loss resulting from restricted translational diffusion molecules.
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