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Uranyl fluoride is a three-layer, hexagonal structure with significant stacking disorder in thec-direction. It supports a range of unsolved ‘thermodynamic’ hydrates with 0–2.5 water molecules per uranium atom, and perhaps more. However, the relationship between water, hydrate crystal structures, and thermodynamic results, collectively representing the chemical pathway through these hydrate structures, has not been sufficiently elucidated. We used high-resolution quasielastic neutron scattering to study the dynamics of water in partially hydrated uranyl fluoride powder over the course of 4 weeks under closed conditions. The spectra are composed of two quasielastic components: one is associated with translational diffusive motion of water that is approximately five to six times slower than bulk water, and the other is a slow (on the order of 2–300 ps), spatially bounded water motion. The translational component represents water diffusing between the weakly bonded layers in the crystal, while the bounded component may represent water trapped in subnanometre ‘pockets’ formed by the space between uranium-centred polymerisation units. Complementary neutron and X-ray diffraction measurements do not show any significant structural changes, suggesting that a chemical conversion of the material does not occur in the thermodynamically isolated system on this timescale. [ABSTRACT FROM AUTHOR]

The article discusses a systematic study of the single-particle small-angle scattering functions (SF) of the five Platonic solids namely, tetrahedron, hexahedron, octahedron, dodecahedron and icosahedron. The authors derived the Debye spatial autocorrelation function, pair distance distribution function and intraparticle structure factor for each solid. They found an empirical relationship between the dodecahedral and icosahedral structural characteristics. They also compared the SF of icosahedral and spherical shells with identical volume.

As continuously shaped super-mirrors are becoming available, the conceptual design of focusing guides should explore a wider range of possibilities to accomplish an efficient neutron beam extraction. Starting from a desired phase-space volume at the sample position and using an upstream ray-tracing approach, the acceptance diagram of any focusing guide can be calculated at the moderator position. To ensure high brilliance transfer and homogeneous coverage, the acceptance diagram should be fully included in the neutron source emission phase-space volume. Following this idea, the guide system can be scaled into dimensionless geometric figures that convey performance limits for a desired cross-section reduction. Moreover, if we impose a monotonic increase of the reflection angle with divergence angle at the sample position, the shape of the mirror is analytically determined. This approach was applied in the design of a focusing guide for SNAP instrument at SNS, at ORNL, USA. The results of McStas simulations are presented with different options included. Our approach facilitates finding an optimal solution for connecting multiple guide pieces to avoid excessive losses and ensure a homogeneous phase space coverage. [ABSTRACT FROM AUTHOR]

Rotating objects, such as choppers, are common components of a neutron beamline, and the motion of these components is not described in the static geometry of an MCNPX model. The special case of non-static surfaces for rotation about a stationary point in space has been developed for MCNPX. In addition, velocity dependent kinematics due to the motion of the medium have been implemented. This implementation allows for the simulation of rotating objects at speeds comparable to the velocity of cold neutrons. Applications of the chopper extension will be discussed, including the direct simulation of a bandwidth chopper system, the thermalization of neutrons inside a spinning material, and the discussion of the implementation of a spinning single crystal. [ABSTRACT FROM AUTHOR]

That incoherent scattering from protiated molecular liquids adds a constant background to the measured scattering intensity is well-known, but less appreciated is the fact that coherent scattering is also induced by the presence of hydrogen in a deuterated liquid. In fact, the scattering intensity can be very sensitive, in the small-q region, with respect to the amounts and distribution of residual H in the system. We used 1,4-dioxane liquid to demonstrate that the partial structure factors of the HD and DD atom pairs contribute significantly to intermolecular scattering and that uncertainty in the extent of deuteration account for discrepancies between simulations and measurements. Both contributions to uncertainty have similar magnitudes: scattering interference of the hydrogen-deuterium pair, and complementary interference from the deuterium-deuterium pair by virtue of chemical inhomogeneity. This situation arises in practice since deuteration of liquids is often 99% or less. A combined experimental and extensive computational study of static thermal neutron scattering of 1,4-dioxane demonstrates the foregoing. We show, through simulations, that the reason for the differences is the content of protiated dioxane (vendors quote 1%). We estimate that up to 5% (at 298 K and at 343 K) protiated molar fraction may be involved in generating the scattering differences. Finally, we find that the particular distribution of hydrogen in the protiated molecules affects the results significantly; here, we considered molecules to be either fully protiated or fully deuterated. This scenario best reconciles the computational and experimental results, and leads us to speculate that the deuteration synthesis process tends to leave a molecule either fully deuterated or fully protiated. Although we have used 1,4-dioxane as a model liquid, the effects described in this study extend to similar liquids, and similar systematic experimental/computational studies can be performed to either understand measurements or calibrate/validate molecular dynamics models.

The high power target station at the Spallation Neutron Source (SNS) currently has about 20 completed neutron scattering instruments. With a broad coverage of the momentum transfer (Q)-energy (E) space, these instruments serve an extensive user community. In an effort to further expand the scientific capabilities of the SNS instrument suites, we propose a low background, inverse geometry Brillouin inelastic spectrometer for the SNS which will expand the Q-E coverage of the current instrument suite and facilitate the study of inelastic and quasi-elastic scatterings at low Q values. The possible location for the proposed instrument is either beamline 8 which views the decoupled water moderator, or beamline 14A, which views a cold, coupled super critical hydrogen moderator. The instrument parameters, optimizations, and performances at these two beamline locations are discussed.

This work reports neutron diffraction and incoherent neutron scattering experiments on N-methylacetamide (NMA), which can be considered the model building block for the peptide linkage of polypeptides and proteins. Using the neutron data, we have been able to associate the onset of a striking negative thermal expansion (NTE) along the a-axis with a dynamical transition around 230 K, consistent with our calorimetric experiments. Observation of the NTE raises the question of possible proton transfer in NMA, which, from our data alone, still cannot be settled. We can only speculate that intermolecular repulsive forces increase as the O...H distance decreases upon cooling, and that around 230 K the lattice relaxes without observation of an actual proton transfer. However, the existence of a nonharmonic potential, reflected by the behavior of the phonon vibrations together with the observation of NTE, could be justified by the "vibrational" polaron theory in which a dynamic localization of the vibrational energy is created by coupling an internal molecular mode to a lattice phonon. More generally, this work shows that neutron powder diffraction techniques can be very powerful for investigating structural deformations in small peptide systems.