A computational component analysis of dielectric relaxation and THz spectra of water/AOT reverse micelles with different water loading

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In this computational study, we present molecular dynamics simulations of water/aerosol-OT/isooctane reverse micelles with different water loading. We compare these systems in terms of a detailed analysis of dielectric relaxation spectra and water librations in the THz region. The spectra are decomposed into contributions by molecular species and contributions from individual water solvation shells. Additionally, micellar tumbling motion is shown to have a profound influence on the observed dielectric relaxation spectra, if relaxation by internal reorganization and micellar tumbling occurs within similar time scales. A formalism to directly quantify the effect of micellar tumbling motion on a recorded dielectric spectrum is developed. Since micellar rotational diffusion obeys the laws of hydrodynamics, this method is applicable in an experimental context as well, only knowing the viscosity of the outside medium and the average volume of the reverse micelle.