How Can Protons Migrate in Extremely Compressed Liquid Water?

Compression of liquid water up to multi-kbar pressures is known to perturb dramatically its local structure required for charge defects to migrate as topological defects in the hydrogen-bonded network. Our ab initio simulations show that the migration of excess protons is not much affected at 10 kbar, whereas that of proton holes is significantly reduced. Non-Markovian analyses show that this is not due to modifying the free energy barriers of both charge transfer and migration. It is rather pressure-induced modifications of the population of activated states, depending on interstitial water, which rules charge migration at extreme compression.