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When a hydrophilic solute in water is suddenly turned into a hydrophobicspecies, for instance, by photoionization, a layer of hydrated water moleculesforms around the solute on a time scale of a few picoseconds. We study thedynamic build-up of the hydration shell around a hydrophobic solute on thebasis of a time-dependent dielectric continuum model. Information about thesolvent is spectroscopically extracted from the relaxation dynamics of a testdipole inside a static Onsager sphere in the nonequilibrium solvent. The growthprocess is described phenomenologically within two approaches. First, weconsider a time-dependent thickness of the hydration layer which grows fromzero to a finite value over a finite time. Second, we assume a time-dependentcomplex permittivity within a finite layer region around the Onsager sphere.The layer is modeled as a continuous dielectric with a much slower fluctuationdynamics. We find a time-dependent frequency shift down to the blue of theresonant absorption of the dipole, together with a dynamically decreasing linewidth, as compared to bulk water. The blue shift reflects the work performedagainst the hydrogen bonded network of the bulk solvent and is a directlymeasurable quantity. Our results are in agreement with an experiment on thehydrophobic solvation of iodine in water.

Spectroscopic Signatures of the Dynamical Hydrophobic Solvation Shell Formation