Infrared spectroscopy measurements have been completed over a wide range of frequencies allowing to measure the evolution of both intramolecular and intermolecular vibrational modes in water as a function of temperature. Emphasis is made on the high frequency OH stretching band and the so-called connectivity band that lies in the far infrared region. The substructures of the two infrared bands are analyzed in terms of different levels of connectivity of the water molecules, along the statements of the percolation model. Both band profiles appear to be related to the different degrees of connectivity of water molecules. Comparison of the data with the predictions of the percolation model shows good agreement as for the temperature evolution of liquid water. This work provides additional support to the interpretation of water bands substructures as signatures of its very specific connectivity pattern.
Water confined in nonionic fluorocarbon reverse micelles was investigated through mid-infrared spectroscopy (OH stretching and bending modes), in combination with quasielastic light scattering data. The characteristic OH stretching band is seen to exhibit significant changes upon decreasing water core size. An analysis in terms of three different levels of water connectivity has allowed the estimation of the extent of perturbation of water dynamics as a function of confining size.
Deep Inelastic Neutron Scattering (DINS) measurements have been performed on a liquid water sample at two different temperatures and pressures. The experiments were carried out using the VESUVIO spectrometer at the ISIS spallation neutron source. This experiment represents the first DINS measurement from water using the Resonance Detector configuration, employing yttrium-aluminum-perovskite scintillator and a 238 U analyzer foil. The maximum energy of the scattered neutrons was about 70 eV, allowing to access an extended kinematic space with energy and wave vector transfers at the proton recoil peak in the range 1 eV ≤hω ≤ 20 eV and 25 Å −1 ≤ q ≤ 90 Å −1 , respectively. Comparison with DINS measurements on water performed in the standard Resonance Filter configuration indicates the potential advantages offered by the use of Resonance Detector approach for DINS measurements at forward scattering angles.
The principles of the Double Difference (DD) method, applied to the neutron spectrometer VESUVIO, are discussed. VESUVIO, an inverse geometry spectrometer operating at the ISIS pulsed neutron source in the eV energy region, has been specifically designed to measure the single particle dynamical properties in condensed matter. The width of the nuclear resonance of the absorbing filter, used for the neutron energy analysis, provides the most important contribution to the energy resolution of the inverse geometry instruments. In this paper, the DD method, which is based on a linear combination of two measurements recorded with filter foils of the same resonance material but of different thickness, is shown to improve significantly the instrumental energy resolution, as compared with the Single Difference (SD) method. The asymptotic response functions, derived through Monte-Carlo simulations for polycrystalline Pb and ZrH 2 samples, are analysed in both DD and SD methods, and compared with the experimental ones for Pb sample. The response functions have been modelled for two distinct experimental configurations of the VESUVIO spectrometer, employing 6 Li-glass neutron detectors and NaI g detectors revealing the g-ray cascade from the ðn; gÞ reaction, respectively. The DD method appears to be an effective experimental procedure for Deep Inelastic Neutron Scattering measurements on VESUVIO spectrometer, since it reduces the experimental resolution of the instrument in both 6 Li-glass neutron detector and g detector configurations.
The low energy dynamic of the enzyme Cu,Zn superoxide dismutase have been investigated by means of quasielastic neutron scattering in the temperature range 4-320 K. Below 200 K the scattering is purely elastic, while above this temperature a pronounced decrease in the elastic intensity is observed, together with the onset of a small quasielastic component. This behavior is similar to that previously observed in other more flexible globular proteins, and can be attributed to transitions between slightly different conformational substates of the protein tertiary structure. The presence of only a small quasielastic component, whose intensity is < or = 25% of the total spectrum, is related to the high structural rigidity of this protein.
Inelastic-neutron-scattering measurements at high exchanged momentum have been performed in fluid He along a supercritical isochore in the 4.2 -50 K temperature range. The data have been analyzed in the plane-wave impulse approximation to obtain the root-mean-square values of the particle momentum. Deviations from classical behavior have been interpreted as arising from the quantum nature of the particle oscillations in the framework of a cell model for the fluid.
New experimental neutron scattering data from fluid and solid molecular hydrogen at high momentum transfer are interpreted by means of a theoretical calculation able to describe the data both for parahydrogen and for an ortho-parahydrogen mixture over a wide momentum transfer range. Our approach, valid for any diatomic molecule, reveals the occurrence of final state effects in the scaling function and their q dependence. It appears that at high momentum transfer the dominant final state effects are those coming from the intramolecular interaction.
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