Abstract
Car-Parrinello molecular dynamics simulations combined with an electrostatic point charge model reveal that quasi one-dimensional (1D) water chains break down and restore dynamically inside the carbon nanotube (6, 6). The models of finite water chains include a pair of hydronium and hydroxyl ions separated by several water molecules. Fluctuations of the hydrogen-bonded path interrupt the continuous proton transport along the 1D water chains considerably. Driven by electrostatics, protons can move either toward or away from the breaking point of the water chains depending on the dipole orientation of the end water. As a result, both the hydronium and the hydroxyl ions are repelled by the breaking point of the water chains.
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