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Biological small‐angle neutron scattering (SANS) instruments facilitate critical analysis of the structure and dynamics of complex biological systems. However, with the growth of experimental demands and the advances in optical systems design, a new neutron optical concept is necessary to overcome the limitations of current instruments. This work presents an approach to include experimental objectives (i.e. the science to be supported by a specific neutron scattering instrument) in the optimization of the neutron optical concept. The approach for a proposed SANS instrument at the Second Target Station of the Spallation Neutron Source at Oak Ridge National Laboratory, USA, is presented here. The instrument is simulated with the McStas software package. The optimization process is driven by an evolutionary algorithm using McStas output data, which are processed to calculate an objective function designed to quantify the expected performance of the simulated neutron optical configuration for the intended purpose. Each McStas simulation covers the complete instrument, from source to detector, including realistic sample scattering functions. This approach effectively navigates a high‐dimensional parameter space that is otherwise intractable; it allows the design of next‐generation SANS instruments to address specific scientific cases and has the potential to increase instrument performance compared with traditional design approaches. [ABSTRACT FROM AUTHOR]

We have used quasielastic and inelastic neutron scattering to investigate the structure, dynamics, and phase transitions of water interacting with superhydrophilic CuO surfaces that not only possess a strong affinity for water but also a "grass-like" topography that is rough on both micro- and nanoscales. Here, we report quasielastic neutron scattering (QENS) measurements on two samples differing in water content at five temperatures below 280 K. The QENS spectra show water undergoing two different types of diffusive motion near the CuO surfaces: a "slow" translational diffusion occurring on a nanosecond time scale and a faster rotational motion. Further from the surfaces, there is "fast" translational diffusion comparable in rate to that of bulk supercooled water and the rotational motion occurring in the interfacial water. Analysis of the QENS spectra supports wetting of water to the CuO blades as seen in electron microscopy images. In addition, we observe an anomalous temperature dependence of the QENS spectra on cooling from 270 to 230 K with features consistent with a liquid–liquid phase transition. We suggest that the solvent-like properties of the coexisting bulk-like water in our CuO samples are a significant factor in determining the temperature dependence of the interfacial water's dynamics. Our results are compared with those obtained from two well-studied substrate classes: (1) silicas that contain ordered cylindrical nanopores but have weaker hydrophilicity and (2) nanoparticles of other transition-metal oxides, such as TiO2, which share the strong hydrophilicity of our samples but lack their porosity. [ABSTRACT FROM AUTHOR]

Modified boron-coated straw (BCS) detector configurations are introduced, in order to improve detection efficiency, and reduce the number of layers required to match the response of high-pressure 3He tubes, in large-scale neutron science instruments. A new 7-straw design employing thin-walled aluminum tubes facilitates operation in vacuum, and substantially reduces the scattering material by a factor of 5 compared with the flow-through design of the Multi-Grid detector. Another design introduces 18 radial walls inside each straw, coated on both sides with enriched boron carbide, to increase the coated wall perimeter 4.3 times. The so-called Pie straw offers a significant benefit in detection efficiency compared with round straws used in LoKI. An example of such a straw having 18 septa is explored in modeling and experimental studies, that can potentially reduce the number of layers needed in large-scale instruments like LoKI by a factor of 2.8. In a parallel development, a totally new configuration of boron-coated detectors is introduced, aimed to address the need for high spatial resolution, and high-rate capability in single crystal diffractometers, like MaNDi and TOPAZ at the SNS, and in neutron reflectometers. The proposed structure is a close-packed array of rectangular cells, each fabricated by wrapping copper foil having a coating of 10B4C on one side and electroplated tin on the other side, around precisely machined rectangular bars. The array is pressed together and then vacuum brazed together. The resulting structure is quite strong and precise in geometry. This so-called Microcell Straw Array can be configured with channel dimensions as small as 0.5 mm × 2.5 mm. Due to its ultra thin walls (25 μm) secondary scattering of neutrons is minimized. It is sealed inside a fully welded thin aluminum containment vessel that allows convenient operation in vacuum. A mature low power readout system capable of an estimated count rate of 22 MHz in a 15 × 15 cm2 detector is also proposed. The improvements are the result of recent advances in BCS design, spurred by the development of compact, high-sensitivity monitors for homeland security and military applications. [ABSTRACT FROM AUTHOR]

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]

Spin-echo small angle neutron scattering (SESANS) provides a new experimental tool for structural investigation. Due to the action of spin-echo encoding, SESANS measures a spatial correlation function in real space, as opposed to the structure factor S(Q), I(Q), in momentum (Q) space measured by conventional small angle neutron scattering. To establish the usefulness of SESANS in structural characterization, particularly for interacting colloidal suspensions, we have previously conducted a theoretical study of the SESANS correlation functions for model systems consisting of particles with uniform density profiles [X. Li, C.-Y. Shew, Y. Liu, R. Pynn, E. Liu, K. W. Herwig, G. S. Smith, J. L. Robertson, and W.-R. Chen J. Chem. Phys. 132, 174509 (2010)]. Within the same framework, we explore in the present paper the prospect of using SESANS to investigate the structural characteristics of colloidal systems consisting of particles with nonuniform intraparticle mass distribution. As an example, a Gaussian model of interacting soft colloids is used to investigate the manifestation of structural softness in a SESANS measurement. The exploration shows a characteristically different SESANS correlation function for interacting soft colloids, in comparison to that of a uniform hard sphere system. The difference arises from the Abel transform imbedded in the mathematical formalism bridging the SESANS spectra and the spatial autocorrelation function. [ABSTRACT FROM AUTHOR]

In this work, we investigate the effect of neutron moderator dimensions on the performance of neutron scattering instruments at the Spallation Neutron Source (SNS). In a recent study of the planned second target station at the SNS facility, we have found that the dimensions of a moderator play a significant role in determining its surface brightness. A smaller moderator may be significantly brighter over a smaller viewing area. One of the immediate implications of this finding is that for modern neutron scattering instrument designs, moderator dimensions and brightness have to be incorporated as an integrated optimization parameter. Here, we establish a strategy of matching neutron scattering instruments with moderators using analytical and Monte Carlo techniques. In order to simplify our treatment, we group the instruments into two broad categories: those with natural collimation and those that use neutron guide systems. For instruments using natural collimation, the optimal moderator selection depends on the size of the moderator, the sample, and the moderator brightness. The desired beam divergence only plays a role in determining the distance between sample and moderator. For instruments using neutron optical systems, the smallest moderator available that is larger than the entrance dimension of the closest optical element will perform the best (assuming, as is the case here that smaller moderators are brighter). [ABSTRACT FROM AUTHOR]

The Spallation Neutron Source (SNS) facility at the Oak Ridge National Laboratory is designed with an upgrade option for a future low repetition rate, long wavelength second target station. This second target station is intended to complement the scientific capabilities of the 1.4 MW, 60 Hz high power first target station. Two upgrade possibilities have been considered, the short and the long pulse options. In the short pulse mode, proton extraction occurs after the pulse compression in the accumulator ring. The proton pulse structure is thus the same as that for the first target station with a pulse width of ∼0.7 μs. In the long pulse mode, protons are extracted as they are produced by the linac, with no compression in the accumulator ring. The time width of the uncompressed proton pulse is ∼1 ms. This difference in proton pulse structure means that neutron pulses will also be different. Neutron scattering instruments thus have to be designed and optimized very differently for these two source options which will directly impact the overall scientific capabilities of the SNS facility. In order to assess the merits of the short and long pulse target stations, we investigated a representative suit of neutron scattering instruments and evaluated their performance under each option. Our results indicate that the short pulse option will offer significantly better performance for the instruments and is the preferred choice for the SNS facility. [ABSTRACT FROM AUTHOR]

The design of a suite of sample cells and sample preparation facilities to investigate the structure and dynamics of chemically reactive molecular fluorides, using high-energy x-ray and neutron scattering, is reported. A detailed discussion of both the neutronic and chemical considerations is provided, in support of the choice of the material of cell construction for both structural and dynamical experiments. The discussion of this suite of equipment also includes a detailed design of a hybrid high-vacuum Schlenk line for sample preparation. These cells were specifically designed to study hydrogen fluoride but may be used for other species that exhibit similar chemical reactivity. Background considerations for liquid diffraction experiments are also discussed and show that in designing cells for liquid samples, or samples that contain a large structurally amorphous fraction, crystalline sample containment affords far more tractable data analysis. © 2003 American Institute of Physics. [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. [ABSTRACT FROM AUTHOR]

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]

Proteins are dynamic objects, constantly undergoing conformational fluctuations, yet the linkage between internal protein motion and function is widely debated. This study reports on the characterization of temperature-activated collective and individual atomic motions of oxidized rubredoxin, a small 53 residue protein from thermophilic Pyrococcus furiosus(RdPf). Computational modeling allows detailed investigations of protein motions as a function of temperature, and neutron scattering experiments are used to compare to computational results. Just above the dynamical transition temperature which marks the onset of significant anharmonic motions of the protein, the computational simulations show both a significant reorientation of the average electrostatic force experienced by the coordinated Fe3誉 and a dramatic rise in its strength. At higher temperatures, additional anharmonic modes become activated and dominate the electrostatic fluctuations experienced by the ion. At 360 K, close to the optimal growth temperature of P. furiosus, simulations show that three anharmonic modes including motions of two conserved residues located at the protein active site (Ile7 and Ile40) give rise to the majority of the electrostatic fluctuations experienced by the Fe3誉. The motions of these residues undergo displacements which may facilitate solvent access to the ion. [ABSTRACT FROM AUTHOR]