20 research outputs found
Photodissociation of water in crystalline ice: a molecular dynamics study
Ultraviolet irradiation of ice is of great interest for understanding the
chemistry in both atmospheric and astrophysical environments. In interstellar
space, photodissociation of H2O molecules can be a driving force behind the
chemistry on icy dust grains in dense, cold molecular clouds even though the
flux of UV photons is extremely low. The mechanisms of such photoinduced
processes are poorly understood, however. In this work the photodissociation
dynamics of a water molecule in crystalline ice at 10 K is studied
computationally using classical molecular dynamics. Photodissociation in the
first bilayer leads mainly to H atoms desorbing (65%), while in the third
bilayer trapping of H and OH dominates (51%). The kinetic energy distribution
of the desorbing H atoms is much broader than that for the corresponding
gas-phase photodissociation. The H atoms on average move 11 Angstroms before
becoming trapped, while OH radicals typically move 2 Angstroms. In accordance
with experiments a blueshift of the absorption spectrum is obtained relative to
gas-phase water.Comment: 23 pages, 5 figure
INVESTIGATION OF THE PROTON-EXCHANGE PROCESSES AT THE ICE - METAL INTERFACE
La présence d'une atmosphère d'hydrogène exerce une grande influence sur les courants continus de volume et de surface dans le cas d'un échantillon de glace maintenu entre des électrodes de Pd et d'alliages de Pd. La charge automatique de Pd et de ses alliages est peut-être une possibilité pour produire une électrode ohmique protonique permanente.Strong influence of the hydrogen atmosphere on steady volume and surface currents has been observed in ice samples with Pd and Pd alloys electrodes. Possible mechanisms of this phenomenon have been discussed. Automatic charging of Pd and its alloy electrodes may be one of the ways of producing "eternal" ohmic proton electrodes