Comparative analysis of ethanol dynamics in aqueous and non-aqueous solutions.

摘要: In this study, we compare the results for vibrational, reorientational and hydrogen bond dynamics of ethanol in water hexane across whole concentration range. Water are both commonly used as solvents, but so far, it has been unclear to what extent they modify solute dynamics. Ethanol is chosen because an aliphatic molecule that miscibile with solvents. It known forms micelle-like domains cyclic clusters resembling loops hexane. This structural micro-heterogeneity well experiments simulations. The main question raise here is: there a signature dynamical quantities ethanol? We focus on such vibrational spectra, correlation functions, self-diffusion coefficients, ethanol-ethanol functions corresponding histograms. For first time ever, compute van Hove reveal variations spatial correlations these systems. All complement each other provide unifying description binary mixtures.