title: Crossover in structure and dynamics of a primary alcohol induced by hydrogen-bonds dilution.
abstract: Primary alcohols show a prominent Debye process in the dielectric relaxation located at a timescale longer than the main structural relaxation. Böhmer and co-workers studied dilution effects of the hydrogen bonding network of n-butanol (BuOH) with n-bromobutane (BuBr) to better understand the origin of this process. Interestingly, this work has evidenced a crossover in Debye relaxation time (τD) for a critical concentration in BuBr xc = 0.5. By using molecular dynamics simulations and NMR experiments we propose here to explore further dilution effects on the dipolar and translational dynamics. Moreover, we discuss the relation between structural and dynamical properties in the context of a detailed study of the microstructure and the H-bond network. The overall results are consistent with the existence of a topological change in the liquid structure occurring at about xc = 0.5 from a hypernetted percolating network to independent nanodomains of n-butanol molecules embedded in the n-bromobutane phase.
authors.affiliation: Institut de Physique de Rennes, IPR, CNRS-University of Rennes 1, UMR CNRS 6251, 35042 Rennes, France.
authors.forename: Leila
authors.initials: L
authors.lastname: Hennous
authors.affiliation: Institut de Physique de Rennes, IPR, CNRS-University of Rennes 1, UMR CNRS 6251, 35042 Rennes, France.
authors.forename: Abdel Razzak Abdel
authors.initials: AR
authors.lastname: Hamid
authors.affiliation: Institut de Physique de Rennes, IPR, CNRS-University of Rennes 1, UMR CNRS 6251, 35042 Rennes, France.
authors.forename: Ronan
authors.initials: R
authors.lastname: Lefort
authors.affiliation: Institut de Physique de Rennes, IPR, CNRS-University of Rennes 1, UMR CNRS 6251, 35042 Rennes, France.
authors.forename: Denis
authors.initials: D
authors.lastname: Morineau
authors.affiliation: Institut de Chimie de Clermont-Ferrand, ICCF, UMR CNRS 6296, BP 10448, F-63000 Clermont-Ferrand, France.
authors.forename: Patrice
authors.initials: P
authors.lastname: Malfreyt
authors.affiliation: Institut de Physique de Rennes, IPR, CNRS-University of Rennes 1, UMR CNRS 6251, 35042 Rennes, France.
authors.forename: Aziz
authors.initials: A
authors.lastname: Ghoufi