Modelling of aqueous solvation of eosin Y at the rutile TiO2(110)/water interface

Mol. dynamics simulations at 298 K are used to study an aq. dissolved dye (eosin Y) adsorbed at the TiO2(1 1 0) surface to ext. static and dynamic information of solvation. Differences in the phys. behavior of the dye at the surface and in bulk H2O are compared with recent transient absorption and photon echo expts. within the limits of linear response. The calcd. solvent dynamics features fast contributions, which change very little at the surface as well as a slow component, which slows down by a factor of 2 at the interface, in good agreement with exptl. data. [on SciFinder (R)]