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Ion dynamics

Wired-up water

Nature Chemistry volume 4, pages 245–247 (2012)Cite this article

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The splitting of water molecules into protons and hydroxide ions, and their recombination, occurs by proton transfer along hydrogen-bond wires. Now, first principle simulations of the recombination reaction reveal new atomic-scale details of the process showing that compression of the wire plays an important role.

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Figure 1: Four snapshots from a rendering of a 0.15 ps trajectory exhibiting auto-ionization in water, a → b → c → d (or its reverse, ion recombination).

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Authors and Affiliations

  1. David Chandler and Phillip Geissler are in the Department of Chemistry, University of California, Berkeley, California 94720 USA,

    David Chandler & Phillip Geissler

  2. Christoph Dellago is in the Faculty of Physics, University of Vienna, 1090 Vienna, Austria,

    Christoph Dellago

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  1. David Chandler
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  2. Christoph Dellago
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  3. Phillip Geissler
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Correspondence to David Chandler, Christoph Dellago or Phillip Geissler.

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Chandler, D., Dellago, C. & Geissler, P. Wired-up water. Nature Chem 4, 245–247 (2012). https://doi.org/10.1038/nchem.1300

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