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Hydrated proton (yellow/green) with six water molecules (blue/grey): Quantum simulations of an extended Zundel complex provide new insight into how protons move through water. © David Mendive-Tapia

Complex simulations: new findings on proton transport in water

Nature Chemistry: International research team including RESOLV member Prof. Dominik Mark simulates motions of a hydrated proton in full quantum detail.

Complex simulations – the most intricate of their kind to date – reveal how water governs the way protons move through it. They were carried out by an international research team led by scientists of Heidelberg University’s Institute for Physical Chemistry.

Using their modeling, the researchers from Cambridge (UK), Bochum, Dijon (France) and Heidelberg were able to trace in full quantum detail the movements of a proton shared among six water molecules. At its core, the work addresses how a proton moves through water: not as a single particle drifting along, but by “hopping” from one molecule to the next.

The results were published today in the journal “Nature Chemistry”.

RUB press release

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