Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta and Michele Casula ()
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Félix Mouhat: Saint Gobain Research Paris
Matteo Peria: IMPMC, Sorbonne Université, CNRS, MNHN, UMR 7590
Tommaso Morresi: ECT*-Fondazione Bruno Kessler*
Rodolphe Vuilleumier: PSL Research University, Sorbonne Université, CNRS
Antonino Marco Saitta: IMPMC, Sorbonne Université, CNRS, MNHN, UMR 7590
Michele Casula: IMPMC, Sorbonne Université, CNRS, MNHN, UMR 7590

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: Abstract Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself in a large variety of physical manifestations, including proton transfer, gives rise to unexpected phenomena whose description is still elusive. Here we study, by a combination of state-of-the-art quantum Monte Carlo methods and path-integral molecular dynamics, the structure and hydrogen-bond dynamics of the protonated water hexamer, the fundamental unit for the hydrated proton. We report a remarkably low thermal expansion of the hydrogen bond from zero temperature up to 300 K, owing to the presence of short-Zundel configurations, characterised by proton delocalisation and favoured by the synergy of nuclear quantum effects and thermal activation. The hydrogen bond strength progressively weakens above 300 K, when localised Eigen-like configurations become relevant. Our analysis, supported by the instanton statistics of shuttling protons, reveals that the near-room-temperature range from 250 K to 300 K is optimal for proton transfer in the protonated water hexamer.

Date: 2023
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DOI: 10.1038/s41467-023-42366-4

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