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We present the results of the modeling of proton translocation in finiteH-bonded chains in the framework of two-stage proton transport model. Weexplore the influence of reorientation motion of protons, as well as the effectof electric field and proton correlations on system dynamics. An increase ofthe reorientation energy results in the transition of proton charge from thesurrounding to the inner water molecules in the chain. Proton migration alongthe chain in an external electric field has a step-like character, proceedingwith the occurrence of electric field threshold-type effects and drasticredistribution of proton charge. Electric field applied to correlated chainsinduces first a formation of ordered dipole structures for lower fieldstrength, and than, with a further field strength increase, a stabilization ofstates with Bjerrum D-defects. We analyze the main factors responsible for theformation/annihilation of Bjerrum defects showing the strong influence of thecomplex interplay between reorientation energy, electric field and temperaturein the dynamics of proton wire.Comment: 28 pages, 9 figure

Proton wires in an electric field: the impact of the Grotthuss mechanism on charge translocation