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dc.contributor.authorTahat, Amani
dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.identifier.citationTahat, A.; Marti, J. Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices. "Physical review E: statistical, nonlinear, and soft matter physics", 19 Maig 2014, vol. 89, núm. 5, p. 052130-1-052130-10.
dc.description.abstractThe microscopic dynamics of an excess proton in water and in low-density amorphous ices has been studied by means of a series of molecular dynamics simulations. Interaction of water with the proton species was modelled using a multistate empirical valence bond Hamiltonian model. The analysis of the effects of low temperatures on proton diffusion and transfer rates has been considered for a temperature range between 100 and 298 K at the constant density of 1 g cm -3 . We observed a marked slowdown of proton transfer rates at low temperatures, but some episodes are still seen at 100 K. In a similar fashion, mobility of the lone proton gets significantly reduced when temperature decreases below 273 K. The proton transfer in low-density amorphous ice is an activated process with energy barriers between 1–10 kJ/mol depending of the temperature range considered and eventually showing Arrhenius-like behavior. Spectroscopic data indicated the survival of both Zundel and Eigen structures along the whole temperature range, revealed by significant spectral frequency shifts.
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMolecular dynamics
dc.subject.lcshProton transfer reactions
dc.subject.othermicroscopic dynamics
dc.subject.otherexcess proton in water
dc.subject.otherlow-density amorphous ices
dc.subject.otherproton transfer
dc.titleDynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices
dc.subject.lemacDinàmica molecular
dc.subject.lemacProtons -- Reaccions de transferència
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.rights.accessOpen Access
dc.description.versionPostprint (published version)
local.citation.authorTahat, A.; Marti, J.
local.citation.publicationNamePhysical review E: statistical, nonlinear, and soft matter physics

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