Extended Data Fig. 3: Proton transfer free energy profiles normalized by the thermal energy. | Nature Chemistry

Extended Data Fig. 3: Proton transfer free energy profiles normalized by the thermal energy.

From: Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange

Extended Data Fig. 3

One-dimensional free energy profile along the reaction coordinate calculated with the revPBE0-D3 NNP in simulations of H2O with nuclear quantum effects at 300 K (orange), 250 K (green) and 350 K (blue). The very small temperature dependence of the central barrier in kBT units suggests that it is mostly of entropic origin. Shaded regions show the 95% confidence interval derived from 20 independent trajectories.

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