Abstract:Free energy barriers associated to the transfer of an excess proton in water and related to the potentials of mean force in proton transfer episodes have been computed in a wide range of thermodynamic states, from low density amorphous ices to high temperature liquids under the critical point for unconstrained and constrained systems. The latter were represented by setups placed inside hydrophobic graphene slabs at the nanometric scale allocating a few water layers, namely one or two in the narrowest case. Wat… Show more
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