Functionalized single walled carbon nanotubes as template for water storage device

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 a spontaneous entry of water molecules into the core of model functionalized carbon nanotubes (FCNTs), a large fraction of water molecules are found to be trapped inside FCNTs of lengths 50 and 100 Å. Only water molecules near the two open ends of the nanotube are exchanged with the bulk solvent. The residence times of water molecules inside FCNTs are investigated by varying the length of the tube, the length of suspended functional group and the protonation state of the carboxylic acid group. Favorable energetic interactions between the functional group and water, assisted by a substantial gain in rotational entropy, are found to compensate for the entropy loss resulting from restricted translational diffusion of trapped water molecules.

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