CONICET | Buscador de Institutos y Recursos Humanos

We present results from computer simulations that shed light on structuraland dynamic characteristics of hydrogen bonding of aqueous phasesat ambient conditions, at the close vicinity of electrified metal interfaces.Our simulation strategy relied on the consideration of a Hamiltonian thatexplicitely incorporates effects from polarization fluctuationsat the metal surface, induced by the instantaneous local electric field promoted bythe partial charges at the solvent molecules.Compared to bulk environments, our results reveal important modifications in thehydrogen bond architectures that critically depend on theatomic arrangements of the interfaces exposed to the liquid phases andthe net charges allocated at the metal plates.These modifications have equally important consequences on the characteristictime scales describing the ruptures of hydrogen bonds which are operated bymechanisms which are absent in descriptions that omit atomic detail andpolarization fluctuations at the metal plates. We also analyze how the lattermodifications are translated into spectral shiftsin the stretching bands of infrared spectra of water adlayers.