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Proton transport (PT) in bulk liquid water and within a thin water-filledcarbon nanotube has been examined with ab initio pathintegral moleculardynamics (PIMD). Barrierless proton transfer is observed in each case whenquantum nuclear effects (QNEs) are accounted for. The key difference betweenthe two systems is that in the nanotube facile PT is facilitated by a favorableprealignment of water molecules, whereas in bulk liquid water solventreorganization is required prior to PT. Configurations where the quantum excessproton is delocalized over several adjacent water molecules along withcontinuous interconversion between different hydration states reveals that, asin liquid water, the hydrated proton under confinement is best described as afluxional defect, rather than any individual idealized hydration state such asZundel, Eigen, or the so-called linear H7O3+ complex along the water chain.These findings highlight the importance of QNEs in intermediate strengthhydrogen bonds (HBs) and explain why H+ diffusion through nanochannels isimpeded much less than other cations.

Nature of proton transport in a water-filled carbon nanotube and in liquid water