About the dissociation of nanoconfined water

DAMIAN A SCHERLIS

Londres

Seminario; Invited Seminar - Thomas Young Centre, Imperial College London.; 2019

Imperial College London, UK

The effect of extreme confinement on chemical equilibrium is an open question whose elucidation poses a major challenge to modern laboratory techniques. In particular, no experimental information is available on the equilibrium constant for water dissociation in nanoenvironments, despite speculations suggesting that it may change by orders of magnitude. In the present talk we showresults from first principles free-energy simulations indicating that the pKw remains unaltered all the way down to subnanometer confinement, when it is strongly affected by dimensionality and size. All in all, we find the dependence of pKw with pore size is not a monotonical function with a foreseeable trend, but may vary in sharp and unexpected ways in severely confined environments.