Molecular structural dynamics in water–ethanol mixtures: Spectroscopy with polarized neutrons simultaneously accessing collective and self-diffusion - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2023

Molecular structural dynamics in water–ethanol mixtures: Spectroscopy with polarized neutrons simultaneously accessing collective and self-diffusion

Riccardo Morbidini
Robert Edkins
Mark Devonport
Gøran Nilsen
Tilo Seydel
Katharina Edkins

Résumé

Binary mixtures of water with lower alcohols display non-linear phase behaviors upon mixing, which are attributed to potential cluster formation at the molecular level. Unravelling such elusive structures requires investigation of hydrogen-bonding sub-nanosecond dynamics. We employ high-resolution neutron time-of-flight spectroscopy with polarization analysis in combination with selective deuteration to study the concentration-dependent structural dynamics in the water rich part of the phase diagram of water–ethanol mixtures. This method enables simultaneous access to atomic correlations in space and time and allows us to separate spatially incoherent scattering probing self-diffusion of the ethanol fraction from the coherent scattering probing collective diffusion of the water network as a whole. Our observations indicate an enhanced rigidity of the hydrogen bond network at the mesoscopic length scale compared to the molecular scale as the ethanol fraction increases, which is consistent with the hypothesis of clusters.
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Dates et versions

hal-04347540 , version 1 (18-12-2023)

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Riccardo Morbidini, Robert Edkins, Mark Devonport, Gøran Nilsen, Tilo Seydel, et al.. Molecular structural dynamics in water–ethanol mixtures: Spectroscopy with polarized neutrons simultaneously accessing collective and self-diffusion. Journal of Chemical Physics, 2023, 159 (22), ⟨10.1063/5.0174448⟩. ⟨hal-04347540⟩
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