Science.gov

Sample records for accelerator-based pulsed neutron-scattering

  1. Small-angle neutron scattering at pulsed spallation sources

    SciTech Connect

    Seeger, P.A.; Hjelm, R.P. Jr.

    1990-01-01

    The importance of small-angle neutron scattering (SANS) in biological, chemical, physical, and engineering research mandates that all intense neutron sources be equipped with SANS instruments. Four existing instruments are described, and the general differences between pulsed-source and reactor-based instrument designs are discussed. The basic geometries are identical, but dynamic range is achieved by using a broad band of wavelengths (with time-of-flight analysis) rather than by moving the detector. This allows a more optimized collimation system. Data acquisition requirements at a pulsed source are more severe, requiring large, fast histogramming memories. Data reduction is also more complex, as all wave length-dependent and angle-dependent backgrounds and non-linearities must be accounted for before data can be transformed to intensity vs Q. A comparison is shown between the Los Alamos pulsed instrument and D-11 (Institute Laue-Langevin), and examples from the four major topics of the conference are shown. The general conclusion is that reactor-based instruments remain superior at very low Q or if only a narrow range of Q is required, but that the current generation of pulsed-source instruments is competitive at moderate Q and may be faster when a wide range of Q is required. In principle, a user should choose which facility to use on the basis of optimizing the experiment; in practice the tradeoffs are not severe and the choice is usually made on the basis of availability.

  2. Pulsed Neutron Scattering Studies of Strongly Fluctuating solids, Final Report

    SciTech Connect

    Collin Broholm

    2006-06-22

    The conventional description of a solid is based on a static atomic structure with small amplitude so-called harmonic fluctuations about it. This is a final technical report for a project that has explored materials where fluctuations are sufficiently strong to severely challenge this approach and lead to unexpected and potentially useful materials properties. Fluctuations are enhanced when a large number of configurations share the same energy. We used pulsed spallation source neutron scattering to obtain detailed microscopic information about structure and fluctuations in such materials. The results enhance our understanding of strongly fluctuating solids and their potential for technical applications. Because new materials require new experimental techniques, the project has also developed new techniques for probing strongly fluctuating solids. Examples of material that were studied are ZrW2O8 with large amplitude molecular motion that leads to negative thermal expansion, NiGa2S4 where competing interactions lead to an anomalous short range ordered magnet, Pr1- xBixRu2O7 where a partially filled electron shell (Pr) in a weakly disordered environment produces anomalous metallic properties, and TbMnO3 where competing interactions lead to a magneto-electric phase. The experiments on TbMnO3 exemplify the relationship between research funded by this project and future applications. Magneto-electric materials may produce a magnetic field when an electric field is applied or vise versa. Our experiments have clarified the reason why electric and magnetic polarization is coupled in TbMnO3. While this knowledge does not render TbMnO3 useful for applications it will focus the search for a practical room temperature magneto-electric for applications.

  3. Data acquisition system for the neutron scattering instruments at the intense pulsed neutron source

    SciTech Connect

    Crawford, R.K.; Daly, R.T.; Haumann, J.R.; Hitterman, R.L.; Morgan, C.B.; Ostrowski, G.E.; Worlton, T.G.

    1981-01-01

    The Intense Pulsed Neutron Source (IPNS) at Argonne National Laboratory is a major new user-oriented facility which is now coming on line for basic research in neutron scattering and neutron radiation damage. This paper describes the data-acquisition system which will handle data acquisition and instrument control for the time-of-flight neutron-scattering instruments at IPNS. This discussion covers the scientific and operational requirements for this system, and the system architecture that was chosen to satisfy these requirements. It also provides an overview of the current system implementation including brief descriptions of the hardware and software which have been developed.

  4. Neutron scattering studies of the dynamics of biopolymer-water systems using pulsed-source spectrometers

    SciTech Connect

    Middendorf, H.D.; Miller, A.

    1994-12-31

    Energy-resolving neutron scattering techniques provide spatiotemporal data suitable for testing and refining analytical models or computer simulations of a variety of dynamical processes in biomolecular systems. This paper reviews experimental work on hydrated biopolymers at ISIS, the UK Pulsed Neutron Facility. Following an outline of basic concepts and a summary of the new instrumental capabilities, the progress made is illustrated by results from recent experiments in two areas: quasi- elastic scattering from highly hydrated polysaccharide gels (agarose and hyaluronate), and inelastic scattering from vibrational modes of slightly hydrated collagen fibers.

  5. The performance of neutron scattering spectrometers at a long-pulse spallation source

    SciTech Connect

    Pynn, R.

    1997-06-01

    In this document the author considers the performance of a long pulse spallation source for those neutron scattering experiments that are usually performed with a monochromatic beam at a continuous wave (CW) source such as a nuclear reactor. The first conclusion drawn is that comparison of the performance of neutron scattering spectrometers at CW and pulsed sources is simpler for long-pulsed sources than it is for the short-pulse variety. Even though detailed instrument design and assessment will require Monte Carlo simulations (which have already been performed at Los Alamos for SANS and reflectometry), simple arguments are sufficient to assess the approximate performance of spectrometers at an LPSS and to support the contention that a 1 MW long-pulse source can provide attractive performance, especially for instrumentation designed for soft-condensed-matter science. Because coupled moderators can be exploited at such a source, its time average cold flux is equivalent to that of a research reactor with a power of about 15 MW, so only a factor of 4 gain from source pulsing is necessary to obtain performance that is comparable with the ILL. In favorable cases, the gain from pulsing can be even more than this, approaching the limit set by the peak flux, giving about 4 times the performance of the ILL. Because of its low duty factor, an LPSS provides the greatest performance gains for relatively low resolution experiments with cold neutrons. It should thus be considered complementary to short pulse sources which are most effective for high resolution experiments using thermal or epithermal neutrons.

  6. High Field Pulsed Magnets for Neutron Scattering at the Spallation Neutron Source

    NASA Astrophysics Data System (ADS)

    Granroth, G. E.; Lee, J.; Fogh, E.; Christensen, N. B.; Toft-Petersen, R.; Nojiri, H.

    2015-03-01

    A High Field Pulsed Magnet (HFPM) setup, is in use at the Spallation Nuetron Source(SNS), Oak Ridge National Laboratory. With this device, we recently measured the high field magnetic spin structure of LiNiPO4. The results of this study will be highlighted as an example of possible measurements that can be performed with this device. To further extend the HFPM capabilities at SNS, we have learned to design and wind these coils in house. This contribution will summarize the magnet coil design optimization procedure. Specifically by varying the geometry of the multi-layer coil, we arrive at a design that balances the maximum field strength, neutron scattering angle, and the field homogeneity for a specific set of parameters. We will show that a 6.3kJ capacitor bank, can provide a magnetic field as high as 30T for a maximum scattering angle around 40° with homogeneity of +/- 4 % in a 2mm diameter spherical volume. We will also compare the calculations to measurements from a recently wound test coil. This work was supported in part by the Lab Directors' Research and Development Fund of ORNL.

  7. Analysis and simulation of a small-angle neutron scattering instrument on a 1 MW long pulse spallation source

    SciTech Connect

    Olah, G.A.; Hjelm, R.P.; Lujan, M. Jr.

    1996-12-31

    We studied the design and performance of a small-angle neutron scattering (SANS) instrument for a proposed 1 MW, 60 Hz long pulsed spallation source at the Los Alamos Neutron Science Center (LANSCE). An analysis of the effects of source characteristics and chopper performance combined with instrument simulations using the LANSCE Monte Carlo instrument simulations package shows that the T{sub 0} chopper should be no more than 5 m from the source with the frame overlap and frame definition choppers at 5.6 and greater than 7 m, respectively. The study showed that an optimal pulse structure has an exponential decaying tail with {tau} {approx} 750 {mu}s. The Monte Carlo simulations were used to optimize the LPSS SANS, showing that an optimal length is 18 m. The simulations show that an instrument with variable length is best to match the needs of a given measurement. The performance of the optimized LPSS instrument was found to be comparable with present world standard instruments.

  8. A neutron imaging device for sample alignment in a pulsed neutron scattering instrument

    SciTech Connect

    Grazzi, F.; Scherillo, A.; Zoppi, M.

    2009-09-15

    A neutron-imaging device for alignment purposes has been tested on the INES beamline at ISIS, the pulsed neutron source of Rutherford Appleton Laboratory (U.K.). Its use, in conjunction with a set of movable jaws, turns out extremely useful for scattering application to complex samples where a precise and well-defined determination of the scattering volume is needed.

  9. Monte Carlo code for neutron scattering instrumentation design and analysis

    SciTech Connect

    Daemen, L.; Fitzsimmons, M.; Hjelm, R.; Olah, G.; Roberts, J.; Seeger, P.; Smith, G.; Thelliez, T.

    1996-09-01

    This is the final report of a one-year, Laboratory-Directed Research and Development (LDRD) at the Los Alamos National Laboratory (LANL). The development of next generation, accelerator based neutron sources calls for the design of new instruments for neutron scattering studies of materials. It will be necessary, in the near future, to evaluate accurately and rapidly the performance of new and traditional neutron instruments at short- and long-pulse spallation neutron sources, as well as continuous sources. We have developed a code that is a design tool to assist the instrument designer model new or existing instruments, test their performance, and optimize their most important features.

  10. Neutron scattering in Australia

    SciTech Connect

    Knott, R.B.

    1994-12-31

    Neutron scattering techniques have been part of the Australian scientific research community for the past three decades. The High Flux Australian Reactor (HIFAR) is a multi-use facility of modest performance that provides the only neutron source in the country suitable for neutron scattering. The limitations of HIFAR have been recognized and recently a Government initiated inquiry sought to evaluate the future needs of a neutron source. In essence, the inquiry suggested that a delay of several years would enable a number of key issues to be resolved, and therefore a more appropriate decision made. In the meantime, use of the present source is being optimized, and where necessary research is being undertaken at major overseas neutron facilities either on a formal or informal basis. Australia has, at present, a formal agreement with the Rutherford Appleton Laboratory (UK) for access to the spallation source ISIS. Various aspects of neutron scattering have been implemented on HIFAR, including investigations of the structure of biological relevant molecules. One aspect of these investigations will be presented. Preliminary results from a study of the interaction of the immunosuppressant drug, cyclosporin-A, with reconstituted membranes suggest that the hydrophobic drug interdigitated with lipid chains.

  11. MAGNETIC NEUTRON SCATTERING

    SciTech Connect

    ZALIZNYAK,I.A.; LEE,S.H.

    2004-07-30

    Much of our understanding of the atomic-scale magnetic structure and the dynamical properties of solids and liquids was gained from neutron-scattering studies. Elastic and inelastic neutron spectroscopy provided physicists with an unprecedented, detailed access to spin structures, magnetic-excitation spectra, soft-modes and critical dynamics at magnetic-phase transitions, which is unrivaled by other experimental techniques. Because the neutron has no electric charge, it is an ideal weakly interacting and highly penetrating probe of matter's inner structure and dynamics. Unlike techniques using photon electric fields or charged particles (e.g., electrons, muons) that significantly modify the local electronic environment, neutron spectroscopy allows determination of a material's intrinsic, unperturbed physical properties. The method is not sensitive to extraneous charges, electric fields, and the imperfection of surface layers. Because the neutron is a highly penetrating and non-destructive probe, neutron spectroscopy can probe the microscopic properties of bulk materials (not just their surface layers) and study samples embedded in complex environments, such as cryostats, magnets, and pressure cells, which are essential for understanding the physical origins of magnetic phenomena. Neutron scattering is arguably the most powerful and versatile experimental tool for studying the microscopic properties of the magnetic materials. The magnitude of the cross-section of the neutron magnetic scattering is similar to the cross-section of nuclear scattering by short-range nuclear forces, and is large enough to provide measurable scattering by the ordered magnetic structures and electron spin fluctuations. In the half-a-century or so that has passed since neutron beams with sufficient intensity for scattering applications became available with the advent of the nuclear reactors, they have became indispensable tools for studying a variety of important areas of modern science

  12. Neutron Scattering Stiudies

    SciTech Connect

    Kegel, Gunter H.R.; Egan, James J

    2007-04-18

    This project covers four principal areas of research: Elastic and inelastic neutron scattering studies in odd-A terbium, thulium and other highly deformed nuclei near A=160 with special regard to interband transitions and to the investigation of the direct-interaction versus the compound-nucleus excitation process in these nuclei. Examination of new, fast photomultiplier tubes suitable for use in a miniaturized neutron-time-of-flight spectrometer. Measurement of certain inelastic cross sections of 238U. Determination of the multiplicity of prompt fission gamma rays in even-A fissile actinides. Energies and mean lives of fission isomers produced by fast fission of even-Z, even-A actinides. Study of the mean life of 7Be in different host matrices and its possible astro-physical significance.

  13. Frontiers of neutron scattering in Japan

    NASA Astrophysics Data System (ADS)

    Ito, Yuji

    1986-03-01

    Current neutron works representing frontiers of neutron scattering in Japan are surveyed. Only those works which either become possible with or have contributed significantly to new techniques and new instrumentations originated in Japan are selected because of the limited space and by the author's choice. Those works performed in the reactor centers (JAERI and KUR) in Japan, as well as in the two high flux reactor centers in the U.S. (BNL and ORNL), which are two coordinating institutions under the U.S.-Japan cooperative neutron scattering research program, and in Japan's spallation pulsed neutron facilities (KENS) are equally stressed for their contributions. Brief accounts of the new projects to renovate neutron sources and neutron facilities in Japan are also included.

  14. Calculates Thermal Neutron Scattering Kernel.

    1989-11-10

    Version 00 THRUSH computes the thermal neutron scattering kernel by the phonon expansion method for both coherent and incoherent scattering processes. The calculation of the coherent part is suitable only for calculating the scattering kernel for heavy water.

  15. Small angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Cousin, Fabrice

    2015-10-01

    Small Angle Neutron Scattering (SANS) is a technique that enables to probe the 3-D structure of materials on a typical size range lying from ˜ 1 nm up to ˜ a few 100 nm, the obtained information being statistically averaged on a sample whose volume is ˜ 1 cm3. This very rich technique enables to make a full structural characterization of a given object of nanometric dimensions (radius of gyration, shape, volume or mass, fractal dimension, specific area…) through the determination of the form factor as well as the determination of the way objects are organized within in a continuous media, and therefore to describe interactions between them, through the determination of the structure factor. The specific properties of neutrons (possibility of tuning the scattering intensity by using the isotopic substitution, sensitivity to magnetism, negligible absorption, low energy of the incident neutrons) make it particularly interesting in the fields of soft matter, biophysics, magnetic materials and metallurgy. In particular, the contrast variation methods allow to extract some informations that cannot be obtained by any other experimental techniques. This course is divided in two parts. The first one is devoted to the description of the principle of SANS: basics (formalism, coherent scattering/incoherent scattering, notion of elementary scatterer), form factor analysis (I(q→0), Guinier regime, intermediate regime, Porod regime, polydisperse system), structure factor analysis (2nd Virial coefficient, integral equations, characterization of aggregates), and contrast variation methods (how to create contrast in an homogeneous system, matching in ternary systems, extrapolation to zero concentration, Zero Averaged Contrast). It is illustrated by some representative examples. The second one describes the experimental aspects of SANS to guide user in its future experiments: description of SANS spectrometer, resolution of the spectrometer, optimization of spectrometer

  16. Monte Carlo simulation of neutron scattering instruments

    SciTech Connect

    Seeger, P.A.

    1995-12-31

    A library of Monte Carlo subroutines has been developed for the purpose of design of neutron scattering instruments. Using small-angle scattering as an example, the philosophy and structure of the library are described and the programs are used to compare instruments at continuous wave (CW) and long-pulse spallation source (LPSS) neutron facilities. The Monte Carlo results give a count-rate gain of a factor between 2 and 4 using time-of-flight analysis. This is comparable to scaling arguments based on the ratio of wavelength bandwidth to resolution width.

  17. Neutron Scattering Studies of Cement

    NASA Astrophysics Data System (ADS)

    Allen, Andrew

    2010-03-01

    Despite more than a century of research, basic questions remain regarding both the internal structure and the role of water in Ordinary Portland cement (OPC) concrete, the world's most widely used manufactured material. Most such questions concern the primary hydration product and strength-building phase of OPC paste, the calcium silicate hydrate (C-S-H) gel. When cement and water are mixed, this phase precipitates as clusters of nanoscale (nearly amorphous) colloidal particles with an associated water-filled inter-particle pore system. Most attempts to characterize the C-S-H gel and the behavior of the associated water involve drying or other processes that, themselves, change the bound water content within and around the gel. Neutron scattering methods do not suffer from this disadvantage. Furthermore, the neutron isotope effect and the neutron's sensitivity to molecular motion have enabled considerable progress to be made in recent years by: (i) determining the C-S-H composition, density and gel structure in small-angle neutron scattering (SANS) H/D contrast variation studies; (ii) elucidating the changing state of water within cement as hydration progresses using quasielastic neutron scattering (QENS); and (iii) measuring the production and consumption of nanoscale calcium hydroxide (CH), a by-product of cement hydration that co-exists with the C-S-H gel, using inelastic neutron scattering (INS). These experiments have provided new insights into the physics and chemistry of cement hydration, and have implications for the design of new concretes with pozzolanic cement additions that are intended to address environmental concerns and sustainability issues.

  18. Neutron scattering: Progress and prospects

    SciTech Connect

    Axe, J.D. )

    1991-05-10

    Over the last decade the unique properties of neutrons have proven useful in a growing number of scientific disciplines. Neutron scattering, traditionally the probe of choice for many magnetic and spectroscopic studies, is now firmly established as an invaluable complement to x-ray scattering for structural and dynamic studies within many other areas of the material sciences, chemistry, and biology. In recent years the instruments and techniques have matured to the point where they are of increasing relevance to the understanding and design of improved practical, everyday materials.

  19. Neutron scattering from a ferrofluid

    SciTech Connect

    Lin, M.Y. |; Luo, W.; Lynn, J.

    1995-12-31

    Small angle neutron scattering experiments were performed on a eicosane-based ferrofluid. An average size of 88 {angstrom} can be extracted from the data, in agreement with results from electron microscopy. Below the frozen temperature of eicosane, however, the particles are seen to be in larger aggregates with a fractal dimension of 2.15, similar to those formed under reaction-limited cluster aggregation (RLCA) conditions. At high concentrations, particles form larger aggregates even in the liquid state. Applying a magnetic field introduces new structure and changes the density inside the aggregates.

  20. Cryogen-free cryostat for neutron scattering sample environment

    NASA Astrophysics Data System (ADS)

    Chapman, C. R.; Evans, B. E.; Dudman, M. P.; Keeping, J.; Down, R. B. E.; Kirichek, O.; Bowden, Z. A.

    2011-03-01

    Today all advanced neutron facilities maintain a fleet of Orange cryostats, or similar systems, to provide low temperature sample environment in neutron scattering experiments. However recent liquid helium cost increases, caused by global helium supply problems, have raised significant concern about the affordability of such cryostats. The ISIS facility is carrying out a development programme intended to substitute conventional cryostats with cryogen-free systems preferably based on pulse tube refrigerators. The main aim of the development is to create a cryogen-free system as a potential replacement for the conventional Orange cryostat. This paper describes the design and test results of a cryogen-free cryostat, based on a pulse tube refrigerator, with 50 mm diameter top-loading sample facilities for neutron scattering experiments. The sample temperature range is 1.45-300 K in the continuous flow regime. The cryostat may also be used with ultra-low temperature dilution refrigerator inserts.

  1. Neutron scattering in polymer physics

    NASA Astrophysics Data System (ADS)

    Richter, D.

    2000-03-01

    By example this short review presents recent scientific advances which were achieved by the application of neutron scattering to polymer systems, thereby, keeping in mind also practical applications. We first focus on experiments on the structure and morphology of polymer systems covering conformational studies, investigations on polymer-microemulsions systems and the observation of aggregation states in living polymerization. Thereafter, we present recent results in the field of polymer dynamics. We begin with local motions which are behind the classical relaxation processes in polymer melts. Then we relate to universal dynamics, we address the Rouse model and its limits, present new results on the dynamic miscibility in blends and display the latest investigations on entanglement dynamics. Finally, we report first observations of ripplon excitations of phase boundaries in diblock copolymer melts.

  2. Thermal neutron scattering in graphite

    NASA Astrophysics Data System (ADS)

    Al-Qasir, Iyad Ibrahim

    Generation IV Very High Temperature Reactor (VHTR) concepts, are graphite moderated and gas cooled thermal spectrum reactors. The characteristics of the low energy (E < 1 eV) neutron spectrum in these reactors will be dictated by the process of neutron slowing-down and thermalization in the graphite moderator. The ability to accurately predict this process in these reactors can have significant neutronic and safety implications. In reactor design calculations, thermal neutron scattering cross section libraries are needed for the prediction of the thermal neutron environment in the core. Currently used libraries (ENDF/B-VII) are a product of the 1960s and remain based on many physical approximations. In addition, these libraries show noticeable discrepancies with experimental data. In this work, investigation of thermal neutron scattering in graphite as a function of temperature was performed. The fundamental input for the calculation of thermal neutron scattering cross sections, i.e., the phonon frequency distribution and/or the dispersion relations, was generated using a modern approach that is based on quantum mechanical electronic structure (ab initio) simulations combined with a lattice dynamics direct method supercell approach. The calculations were performed using the VASP and PHONON codes. The VASP calculations used the local density approximation, and the projector augmented-wave pseudopotential. A supercell of 144 atoms was used; and the integration over the Brillouin zone was confined to a 3x3x4 k-mesh generated by the Monkhorst-Pack scheme. A plane-wave basis set with an energy cutoff of 500 eV was applied. The corresponding dispersion relations, heat capacity, and phonon frequency distribution show excellent agreement with experimental data. Despite the use of the above techniques to produce more accurate input data, the examination of the results indicated persistence of the inconsistencies between calculations and measurements at neutron energies

  3. Neutron Scattering Studies of Fluorite Compounds.

    NASA Astrophysics Data System (ADS)

    Hackett, Michael Andrew

    Available from UMI in association with The British Library. Requires signed TDF. The properties of some important compounds with the fluorite structure have been investigated using neutron scattering techniques. All of the compounds in this study have important technological applications, as well as being of intrinsic scientific interest. Inelastic neutron scattering and high temperature technology have been used to measure phonon energies in thorium dioxide at temperatures above 3000K. These phonon energies have been used to determine the elastic constants as a function of temperature. Thorium dioxide provides an interesting comparison with uranium dioxide which has been studied in order to try and establish the cause of the anomalously large enthalpy of this compound. Quasielastic neutron scattering has been used to demonstrate that the dynamic ionic-disorder which occurs in ThO_2 behaves in a similar way to that observed in UO _2 at high temperature. Whilst at only 12K, splittings have been measured in the crystal field excitations of UO_2 which have a significant effect on the theoretical analysis of its thermodynamic properties. This experiment was performed using neutrons scattered with a high energy transfer. Elastic and quasielastic diffuse scattering have both been used to investigate the vacancy-stabilised cubic structure of yttria doped zirconia. Computer modelling of the measured neutron scattering intensities has played a vital role in this part of the study. By the combination of neutron scattering measurements and computational techniques a three part model has been developed for the defect structure in yttria-stabilised zirconia which can explain the ionic conductivity in this compound. Ionic disorder has been observed in the anti-fluorite compounds lithium oxide and magnesium silicide at high temperature, using diffuse quasielastic neutron scattering. The full phonon energy dispersion relation and the elastic constants at high temperature have also

  4. Hierarchical optimization for neutron scattering problems

    DOE PAGES

    Bao, Feng; Archibald, Rick; Bansal, Dipanshu; Delaire, Olivier

    2016-03-14

    In this study, we present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

  5. American Conference on Neutron Scattering 2014

    SciTech Connect

    Dillen, J. Ardie

    2014-12-31

    Scientists from the around the world converged in Knoxville, TN to have share ideas, present technical information and contribute to the advancement of neutron scattering. Featuring over 400 oral/poster presentations, ACNS 2014 offered a strong program of plenary, invited and contributed talks and poster sessions covering topics in soft condensed matter, hard condensed matter, biology, chemistry, energy and engineering applications in neutron physics – confirming the great diversity of science that is enabled by neutron scattering.

  6. Immersive Visual Analytics for Transformative Neutron Scattering Science

    SciTech Connect

    Steed, Chad A; Daniel, Jamison R; Drouhard, Margaret; Hahn, Steven E; Proffen, Thomas E

    2016-01-01

    The ORNL Spallation Neutron Source (SNS) provides the most intense pulsed neutron beams in the world for scientific research and development across a broad range of disciplines. SNS experiments produce large volumes of complex data that are analyzed by scientists with varying degrees of experience using 3D visualization and analysis systems. However, it is notoriously difficult to achieve proficiency with 3D visualizations. Because 3D representations are key to understanding the neutron scattering data, scientists are unable to analyze their data in a timely fashion resulting in inefficient use of the limited and expensive SNS beam time. We believe a more intuitive interface for exploring neutron scattering data can be created by combining immersive virtual reality technology with high performance data analytics and human interaction. In this paper, we present our initial investigations of immersive visualization concepts as well as our vision for an immersive visual analytics framework that could lower the barriers to 3D exploratory data analysis of neutron scattering data at the SNS.

  7. A workshop on enhanced national capability for neutron scattering

    SciTech Connect

    Hurd, Alan J; Rhyne, James J; Lewis, Paul S

    2009-01-01

    This two-day workshop will engage the international neutron scattering community to vet and improve the Lujan Center Strategic Plan 2007-2013 (SP07). Sponsored by the LANL SC Program Office and the University of California, the workshop will be hosted by LANSCE Professor Sunny Sinha (UCSD). Endorsement by the Spallation Neutron Source will be requested. The discussion will focus on the role that the Lujan Center will play in the national neutron scattering landscape assuming full utilization of beamlines, a refurbished LANSCE, and a 1.4-MW SNS. Because the Lujan Strategic Plan is intended to set the stage for the Signature Facility era at LANSCE, there will be some discussion of the long-pulse spallation source at Los Alamos. Breakout groups will cover several new instrument concepts, upgrades to present instruments, expanded sample environment capabilities, and a look to the future. The workshop is in keeping with a request by BES to update the Lujan strategic plan in coordination with the SNS and the broader neutron community. Workshop invitees will be drawn from the LANSCE User Group and a broad cross section of the US, European, and Pacific Rim neutron scattering research communities.

  8. Characteristic impedance and capacitance analysis of Blumlein type pulse forming line of accelerator based on tape helix

    SciTech Connect

    Zhang Yu; Liu Jinliang; Fan Xuliang; Zhang Hongbo; Wang Shiwen; Feng Jiahuai

    2011-10-15

    In this paper, the electromagnetic dispersion theory and the classic telegraph equations were combined to calculate the important parameters of the helical Blumlein pulse forming line (BPFL) of accelerator based on tape helix. In the work band of the BPFL at several hundred ns range, electromagnetic dispersion characteristics were almost determined by the zeroth harmonic. In order to testify the dispersion theory of BPFL in this paper, filling dielectrics, such as de-ionized water, transformer oil, and air were employed in the helical BPFL, respectively. Parameters such as capacitance, inductance, characteristic impedance, and pulse duration of the BPFL were calculated. Effects of dispersion on these parameters were analyzed. Circuit simulation and electromagnetic simulation were carried out to prove these parameters of BPFL filled with these three kinds of dielectrics, respectively. The accelerator system was set up, and experimental results also corresponded to the theoretical calculations. The average theoretical errors of impedances and pulse durations were 3.5% and 3.4%, respectively, which proved the electromagnetic dispersion analyses in this paper.

  9. Demonstration by pulsed neutron scattering that the arrangement of the Fab and Fc fragments in the overall structures of bovine IgG1 and IgG2 in solution is similar.

    PubMed Central

    Mayans, M O; Coadwell, W J; Beale, D; Symons, D B; Perkins, S J

    1995-01-01

    The bovine IgG1 and IgG2 isotypes exhibit large differences in effector functions. To examine the structural basis for this, the 12-domain structures of IgG1 and IgG2 were investigated by pulsed neutron scattering using a recently developed camera LOQ. This method reports on the average relative disposition in solution of the Fab and Fc fragments in IgG. The radii of gyration (RG) were found to be similar at 5.64 and 5.71 nm for IgG1 and IgG2 respectively in 100% 2H2O buffers. The two cross-sectional radii of gyration (RXS) were also similar at 2.38-2.41 and 0.98-1.02 nm. Similar values were obtained for porcine IgG. Both bovine IgG1 and IgG2 possess similar overall solution structures, despite sequence differences at the hinge region at the centre of their structures. An automated computer survey of possible IgG structures was developed, in which coordinates for the two Fab fragments were displaced in a two-dimensional plane relative to those of the Fc fragment in 0.25 nm steps. The scattering curves calculated from these structures were found to be sensitive to relative displacements of the three fragments, but not on their rotational orientation about their longest axes. Good agreement with the solution scattering data was obtained with a planar IgG model in which the C-terminus of the CH1 domain of Fab was 3.6 nm from the N-terminus of Fc in both IgG1 and IgG2, with a precision of 0.7 nm. Energy refinement showed that this spatial separation is compatible with the hinge sequences of bovine IgG1 and IgG2. The results show that multidomain protein structures can be modelled using LOQ data, and that a long hinge sequence does not necessarily reflect a large distance between Fab and Fc. The steric accessibility of Fc sites for interactions with cell-surface Fc receptors and C1q of complement is shown to be generally similar for IgG1 and IgG2, and the difference in effector function between IgG1 and IgG2 is probably based on deletions in the IgG2 hinge sequence

  10. BUILDING A NETWORK FOR NEUTRON SCATTERING EDUCATION

    SciTech Connect

    Pynn, Roger; Baker, Shenda Mary; Louca, Despo A; McGreevy, Robert L; Ekkebus, Allen E; Kszos, Lynn A; Anderson, Ian S

    2008-10-01

    In a concerted effort supported by the National Science Foundation, the Department of Commerce, and the Department of Energy, the United States is rebuilding its leadership in neutron scattering capability through a significant investment in U.S. neutron scattering user facilities and related instrumentation. These unique facilities provide opportunities in neutron scattering to a broad community of researchers from academic institutions, federal laboratories, and industry. However, neutron scattering is often considered to be a tool for 'experts only' and in order for the U.S. research community to take full advantage of these new and powerful tools, a comprehensive education and outreach program must be developed. The workshop described below is the first step in developing a national program that takes full advantage of modern education methods and leverages the existing educational capacity at universities and national facilities. During March 27-28, 2008, a workshop entitled 'Building a Network for Neutron Scattering Education' was held in Washington, D.C. The goal of the workshop was to define and design a roadmap for a comprehensive neutron scattering education program in the United States. Successful implementation of the roadmap will maximize the national intellectual capital in neutron sciences and will increase the sophistication of research questions addressed by neutron scattering at the nation's forefront facilities. (See Appendix A for the list of attendees, Appendix B for the workshop agenda, Appendix C for a list of references. Appendix D contains the results of a survey given at the workshop; Appendix E contains summaries of the contributed talks.) The workshop brought together U.S. academicians, representatives from neutron sources, scientists who have developed nontraditional educational programs, educational specialists, and managers from government agencies to create a national structure for providing ongoing neutron scattering education. A

  11. Direct Measurement of Neutron-Neutron Scattering

    SciTech Connect

    Sharapov, E.I.; Furman, W.I.; Lychagin, W.I.; Muzichka, G.V.; Nekhaev, G.V.; Safronov, Yu.V.; Shvetsov, V.N.; Strelkov, A.V.; Bowman, C.D.; Crawford, B.E.; Stephenson, S.L.; Howell, C.R.; Tornow, W.; Levakov, B.G.; Litvin, V.I.; Lyzhin, A.E.; Magda, E.P.; Mitchell, G.E.

    2003-08-26

    In order to resolve long-standing discrepancies in indirect measurements of the neutron-neutron scattering length ann and contribute to solving the problem of the charge symmetry of the nuclear force, the collaboration DIANNA (Direct Investigation of ann Association) plans to measure the neutron-neutron scattering cross section {sigma}nn. The key issue of our approach is the use of the through-channel in the Russia reactor YAGUAR with a peak neutron flux of 10{sup 18} /cm2/s. The proposed experimental setup is described. Results of calculations are presented to connect {sigma}nn with the nn-collision detector count rate and the neutron flux density in the reactor channel. Measurements of the thermal neutron fields inside polyethylene converters show excellent prospects for the realization of the direct nn-experiment.

  12. Quasielastic Neutron Scattering Study on Polymer Nanocomposites

    NASA Astrophysics Data System (ADS)

    Masui, T.; Kishimoto, H.; Kikuchi, T.; Ohira-Kawamura, S.; Inamura, Y.; Koga, T.; Nakajima, K.

    2014-04-01

    By using a quasielastic neutron scattering technique (disk-chopper-type spectrometer AMATERAS at J-PARC), we have investigated the microscopic dynamics of polybutadiene (PB) in which silica particles were embedded. The experimental results gave us both a damped vibration mode of PB and jumped diffusion motion of the segments. It was found that these dynamical features remain unaffected by the presence of the silica particle, while the residence time of the jumped diffusion motion becomes longer at the high filler loading.

  13. Neutron scattering studies in the actinide region

    SciTech Connect

    Beghian, L.E.; Kegel, G.H.R.

    1991-08-01

    During the report period we have investigated the following areas: Neutron elastic and inelastic scattering measurements on {sup 14}N, {sup 181}Ta, {sup 232}Th, {sup 238}U and {sup 239}Pu; Prompt fission spectra for {sup 232}Th, {sup 235}U, {sup 238}U and {sup 239}Pu; Theoretical studies of neutron scattering; Neutron filters; New detector systems; and Upgrading of neutron target assembly, data acquisition system, and accelerator/beam-line apparatus.

  14. Neutron scattering at the OPAL research reactor

    NASA Astrophysics Data System (ADS)

    McIntyre, Garry J.; Holden, Peter J.

    2016-09-01

    The current suite of 14 neutron scattering instruments at the multipurpose OPAL research reactor is described. All instruments have been constructed following best practice, using state-of-the-art components and in close consultation with the regional user base. First results from the most recently commissioned instruments match their design performance parameters. Selected recent scientific highlights illustrate some unique combinations of instrumentation and the regional flavour of topical applications.

  15. Neutron scattering in the ribosome structure

    NASA Astrophysics Data System (ADS)

    Serdyuk, Igor N.

    1997-02-01

    Thermal neutron scattering has become a powerful instrument for studying the ribosome and its components. The application of neutron scattering allowed to establish some principal features of the ribosome structure: non-homogeneous distribution of the RNA and protein within ribosomal particles, the RNA role as a framework in the arrangement and maintenance of the structure of ribosomal particles, and the globular character of ribosomal proteins. The use of selective deuteration of separate ribosomal proteins in combination with the triangulation method revealed mutual spatial arrangement (the 3D-map) of all the ribosomal proteins within the small particle and in the most part of the large ribosomal particle. An essential impact has been made in the structural studies of ribosomes with the development of novel experimental approaches: triple isotopic substitution and spin contrast variation. These approaches with direct interpretation of spherical harmonics provide new possibilities for constructing models of ribosomal particles, opening principally new perspectives for joint use of X-ray synchrotron diffraction in crystals and small-angle neutron scattering in solution.

  16. Neutron scattering study of dilute supercritical solutions

    NASA Astrophysics Data System (ADS)

    Cochran, H. D.; Wignall, G. D.; Shah, V. M.; Londono, J. D.; Bienkowski, P. R.

    Dilute solutions in supercritical solvents exhibit interesting microstructures that are related to their dramatic macroscopic behavior. In typical attractive solutions, solutes are believed to be surrounded by clusters of solvent molecules, and solute molecules are believed to congregate in the vicinity of one another. Repulsive solutions, on the other hand, exhibit a local region of reduced solvent density around the solute with solute-solute congregation. Such microstructures influence solubility, partial molar volume, reaction kinetics, and many other properties. We have undertaken to observe these interesting microstructures directly by neutron scattering experiments on dilute noble gas systems including Ar. The three partial structure factors for such systems and the corresponding pair correlation functions can be determined by using the isotope substitution technique. The systems studied are uniquely suited for our objectives because of the large coherent neutron scattering length of the isotope (sup 36)Ar and because of the accurate potential energy functions that are available for use in molecular simulations and theoretical calculations to be compared with the scattering results. We will describe our experiment, the unique apparatus we have built for it, and the neutron scattering results from our initial allocations of beam time. We will also describe planned scattering experiments to follow those with noble gases, including study of long-chain molecules in supercritical solvents. Such studies will involve hydrocarbon mixtures with and without deuteration to provide contrast.

  17. Neutron scattering study of dilute supercritical solutions

    SciTech Connect

    Cochran, H.D.; Wignall, G.D.; Shah, V.M.; Londono, J.D.; Bienkowski, P.R.

    1994-10-01

    Dilute solutions in supercritical solvents exhibit interesting microstructures that are related to their dramatic macroscopic behavior. In typical attractive solutions, solutes are believed to be surrounded by clusters of solvent molecules, and solute molecules are believed to congregate in the vicinity of one another. Repulsive solutions, on the other hand, exhibit a local region of reduced solvent density around the solute with solute-solute congregation. Such microstructures influence solubility, partial molar volume, reaction kinetics, and many other properties. We have undertaken to observe these interesting microstructures directly by neutron scattering experiments on dilute noble gas systems including Ar. The three partial structure factors for such systems and the corresponding pair correlation functions can be determined by using the isotope substitution technique. The systems studied are uniquely suited for our objectives because of the large coherent neutron scattering length of the isotope {sup 36}Ar and because of the accurate potential energy functions that are available for use in molecular simulations and theoretical calculations to be compared with the scattering results. We will describe our experiment, the unique apparatus we have built for it, and the neutron scattering results from our initial allocations of beam time. We will also describe planned scattering experiments to follow those with noble gases, including study of long-chain molecules in supercritical solvents. Such studies will involve hydrocarbon mixtures with and without deuteration to provide contrast.

  18. Scientific opportunities with advanced facilities for neutron scattering

    SciTech Connect

    Lander, G.H.; Emery, V.J.

    1984-01-01

    The present report documents deliberations of a large group of experts in neutron scattering and fundamental physics on the need for new neutron sources of greater intensity and more sophisticated instrumentation than those currently available. An additional aspect of the Workshop was a comparison between steady-state (reactor) and pulsed (spallation) sources. The main conclusions were: (1) the case for a new higher flux neutron source is extremely strong and such a facility will lead to qualitatively new advances in condensed matter science and fundamental physics; (2) to a large extent the future needs of the scientific community could be met with either a 5 x 10/sup 15/ n cm/sup -2/s/sup -1/ steady state source or a 10/sup 17/ n cm/sup -2/s/sup -1/ peak flux spallation source; and (3) the findings of this Workshop are consistent with the recommendations of the Major Materials Facilities Committee.

  19. Neutron scattering study of frustrated magnets

    NASA Astrophysics Data System (ADS)

    Qiu, Yiming

    Geometrical frustration in magnets consisting of networks of triangles or tetrahedra of spins can lead to unusual cooperative paramagnetic phases extending to temperatures well below the Curie-Weiss temperature. In many cases, strong fluctuations prevent magnetic order in the absence of an external magnetic field. In this thesis, I study geometrically frustrated antiferromagnets La4Cu3MoO12 and UNi4B and spin ice pyrochlore Dy2Ti2O7 using neutron scattering technique. In La4Cu3MoO12, triangles of magnetic Cu2+ ions form a slightly distorted orthorhombic structure. Despite the large Curie-Weiss temperature (thetaCW = -558 K), antiferromagnetic Neel order develops only at T N = 2.6 K. At low temperatures, the copper spin-1/2 behave as strongly coupled spin-trimers. Inelastic neutron scattering shows excitations from the ground state at 7.5(3) meV and 132.5(5) meV. An additional peak in the neutron scattering spectrum, which appears at 125.0(5) meV on heating is ascribed to a transition between excited states. The wave-vector and temperature-dependence of the inelastic magnetic scattering cross section is consistent with inta-trimer transitions. Magnetic neutron diffraction reveals long range antiferromagnetic order below TN = 2.6 K, which doubles the unit cell along the a direction. The ordered magnetic structure is described as inter-trimer order where spin correlations within trimers are controlled by the strong intra-trimer interactions. UNi4B is a frustrated intermetallic heavy fermion metal exhibiting both geometrical frustration and strong electron correlation. Magnetic U ions occupy the hexagonal basal plane. Neutron scattering reveals that unusual Neel order develops below TN = 20 K with two incommensurate wave vectors and a mixture of commensurate and incommensurate magnetic structure. The commensurate structure can be described as three sublattices of next-nearest neighbors with moments 120° apart and perpendicular to c-axis. Dy2Ti2O7, in which magnetic Dy

  20. Neutron scattering gets short-changed

    NASA Astrophysics Data System (ADS)

    Skipper, Neal

    2009-10-01

    In your excellent coverage of the latest round of funding cuts by the UK's Science and Technology Facilities Council (STFC), you highlight the problems that will be caused by the severely reduced operations of the ISIS neutron source (August p7 and p15). As a frequent neutron scatterer, I can only echo your sentiment that it makes no sense at all for the UK to build a superb new facility like the £148m ISIS second target station if it can be switched on for only 120 days per year.

  1. Inelastic neutron scattering in valence fluctuation compounds

    SciTech Connect

    Jon M Lawrence

    2011-02-15

    The valence fluctuation compounds are rare earth intermetallics where hybridization of the nearly-localized 4f electrons with the conduction electrons leads to incorporation of the 4f's into the itinerant states. This hybridization slows down the conduction electrons and hence gives them a heavy effective mass, justifying application of the term 'heavy Fermion' (HF) to these materials. During the project period, we grew large single crystals of several such compounds and measured their properties using both standard thermodynamic probes and state-of-the-art inelastic neutron scattering. We obtained three main results. For the intermediate valence compounds CePd{sub 3} and YbAl{sub 3}, we showed that the scattering of neutrons by the fluctuations of the 4f magnetic moment does not have the momentum dependence expected for the itinerant heavy mass state; rather, the scattering is more typical of a localized spin fluctuation. We believe that incoherent scattering localizes the excitation. For the heavy Fermion compound Ce(Ni{sub 0.935}Pd{sub 0.065}){sub 2}Ge{sub 2}, which sits at a T = 0 critical point for transformation into an antiferromagnetic (AF) phase, we showed that the scattering from the AF fluctuations does not exhibit any of the divergences that are expected at a phase transition. We speculate that alloy disorder profoundly suppresses the growth of the fluctuating AF regions, leading to short range clusters rather than regions of infinite size. Finally, we explored the applicability of key concepts used to describe the behavior of rare earth heavy Fermions to uranium based HF compounds where the 5f electrons are itinerant as opposed to localized. We found that scaling laws relating the spin fluctuation energy measured in neutron scattering to the low temperature specific heat and susceptibility are valid for the uranium compounds, once corrections are made for AF fluctuations; however, the degeneracy of the high temperature moment is smaller than expected

  2. Benchmarking thermal neutron scattering in graphite

    NASA Astrophysics Data System (ADS)

    Zhou, Tong

    A Slowing-Down-Time experiment was designed and performed at the Oak Ridge National Laboratory (ORNL) by using the Oak Ridge Electron Linear Accelerator (ORELA) as a neutron source to study the neutron thermalization in graphite at room and higher temperatures. The MCNP5 code was utilized to simulate the detector responses and help optimize the experimental design including the size of the graphite assembly, furnace, shielding system and detector position. To facilitate such analysis, MCNP5 version 1.30 was modified to enable perturbation calculation using point detector type tallies. By using the modified MCNP5 code, the sensitivity of the experimental models to the graphite total thermal neutron cross-sections was studied to optimize the design of the experiment. Measurements of slowing-down-time spectrum in graphite were performed at room temperature for a 70x70x70 cm graphite pile by using a Li-6 scintillator and a U-235 fission counter at different locations. The measurements were directly compared to Monte Carlo simulations that use different graphite thermal neutron scattering cross-section libraries. Simulations based on the ENDF/B-VI graphite library were found to have a 30%-40% disagreement with the measurements. In addition to the graphite SDT experiment, which provided the data in the energy region above the graphite Bragg-cutoff energy, transmission experiments were performed for different types of graphite samples using the NIST 8.9 A beam (located at NG-6) to investigating the energy region below the Bragg-cutoff energy. Measurements confirmed that reactor grade graphite, which is a two phase material (crystalline graphite and binder (amorphous-like) carbon), has different thermal neutron scattering cross section from pyrolytic graphite (crystalline graphite). The experiments presented in this work compliment each other and provide an experimental data set which can be used to benchmark graphite thermal neutron scattering cross section libraries that

  3. Monte Carlo simulation of neutron scattering instruments

    SciTech Connect

    Seeger, P.A.; Daemen, L.L.; Hjelm, R.P. Jr.

    1998-12-01

    A code package consisting of the Monte Carlo Library MCLIB, the executing code MC{_}RUN, the web application MC{_}Web, and various ancillary codes is proposed as an open standard for simulation of neutron scattering instruments. The architecture of the package includes structures to define surfaces, regions, and optical elements contained in regions. A particle is defined by its vector position and velocity, its time of flight, its mass and charge, and a polarization vector. The MC{_}RUN code handles neutron transport and bookkeeping, while the action on the neutron within any region is computed using algorithms that may be deterministic, probabilistic, or a combination. Complete versatility is possible because the existing library may be supplemented by any procedures a user is able to code. Some examples are shown.

  4. Neutron scattering from elemental uranium and thorium

    SciTech Connect

    Smith, A.B. |; Chiba, S.

    1995-01-01

    Differential neutron-scattering cross sections of elemental uranium and thorium are measured from {approx} 4.5 to 10.0 MeV in steps of {approx} 0.5 MeV. Forty or more differential values are obtained at each incident energy, distributed between {approx} 17{degree} and 160{degree}. Scattered-neutron resolutions are carefully defined to encompass contributions from the first four members of the ground-state rotational band (0{sup 2} g.s., 2{sup +}, 4{sup +} and 6{sup +} states). The experimental results are interpreted in the context of coupled-channels rotational models, and comparisons made with the respective ENDF/B-VI evaluated files. These comparisons suggest some modifications of the ENDF/B-VI {sup 238}U and {sup 232}Th evaluations.

  5. Improving the output voltage waveform of an intense electron-beam accelerator based on helical type Blumlein pulse forming line

    NASA Astrophysics Data System (ADS)

    Cheng, Xin-Bing; Liu, Jin-Liang; Zhang, Hong-Bo; Feng, Jia-Huai; Qian, Bao-Liang

    2010-07-01

    The Blumlein pulse forming line (BPFL) consisting of an inner coaxial pulse forming line (PFL) and an outer coaxial PFL is widely used in the field of pulsed power, especially for intense electron-beam accelerators (IEBA). The output voltage waveform determines the quality and characteristics of the output beam current of the IEBA. Comparing with the conventional BPFL, an IEBA based on a helical type BPFL can increase the duration of the output voltage in the same geometrical volume. However, for the helical type BPFL, the voltage waveform on a matched load may be distorted which influences the electron-beam quality. In this paper, an IEBA based on helical type BPFL is studied theoretically. Based on telegrapher equations of the BPFL, a formula for the output voltage of IEBA is obtained when the transition section is taken into account, where the transition section is between the middle cylinder of BPFL and the load. From the theoretical analysis, it is found that the wave impedance and transit time of the transition section influence considerably the main pulse voltage waveform at the load, a step is formed in front of the main pulse, and a sharp spike is also formed at the end of the main pulse. In order to get a well-shaped square waveform at the load and to improve the electron-beam quality of such an accelerator, the wave impedance of the transition section should be equal to that of the inner PFL of helical type BPFL and the transit time of the transition section should be designed as short as possible. Experiments performed on an IEBA with the helical type BPFL show reasonable agreement with theoretical analysis.

  6. Neutron scattering of iron-based superconductors

    SciTech Connect

    Shamoto, S; Wakimoto, S; Kodama, K.; Ishikado, Motoyuki; Christianson, Andrew D; Lumsden, Mark D; Kajimoto, Ryoichi; Nakamura, Mitsutaka; Inamura, Yasuhiro; Arai, Masatoshi; Kakurai, K.; Esaka, Fumitaka; Iyo, Akira; Kito, Hijiri; Eisaki, Hiroshi

    2011-01-01

    Low-energy spin excitations have been studied on polycrystalline LaFeAsO{sub 1-x}F{sub x} samples by inelastic neutron scattering. The Q-integrated dynamical spin susceptibility {chi}{double_prime}({omega}) of the superconducting samples is found to be comparable to that of the magnetically ordered parent sample. On the other hand, {chi}{double_prime}({omega}) almost vanishes at x = 0.158, where the superconducting transition temperature T{sub c} is suppressed to 7 K. In addition, {chi}{double_prime}({omega}) in optimally doped LaFeAsO{sub 0.918}F{sub 0.082} with T{sub c} = 29 K exhibits a spin resonance mode. The peak energy, E{sub res}, when scaled by k{sub B}T{sub c} is similar to the value of about 4.7 reported in other high-T{sub c} iron-based superconductors. This result suggests that there is intimate relationship between the dynamical spin susceptibility and high-T{sub c} superconductivity in iron-based superconductors, and is consistent with a nesting condition between Fermi surfaces at the {Gamma} and M points.

  7. Probing fine magnetic particles with neutron scattering

    SciTech Connect

    Pynn, R.

    1991-12-31

    Because thermal neutrons are scattered both by nuclei and by unpaired electrons, they provide an ideal probe for studying the atomic and magnetic structures of fine-grained magnetic materials, including nanocrystalline solids, thin epitaxial layers, and colloidal suspensions of magnetic particles, known as ferrofluids. Diffraction, surface reflection, and small angle neutron scattering (SANS) are the techniques used. With the exception of surface reflection, these methods are described in this article. The combination of SANS with refractive-index matching and neutron polarisation analysis is particularly powerful because it allows the magnetic and atomic structures to be determined independently. This technique has been used to study both dilute and concentrated ferrofluid suspensions of relatively monodisperse cobalt particles, subjected to a series of applied magnetic fields. The size of the cobalt particle core and the surrounding surfactant layer were determined. The measured interparticle structure factor agrees well with a recent theory that allows correlations in binary mixtures of magnetic particles to be calculated in the case of complete magnetic alignment. When one of the species in such a binary mixture is a nonmagnetic, cyclindrical macromolecule, application of a magnetic field leads to some degree of alignment of the nonmagnetic species. This result has been demonstrated with tobacco mosaic virus suspended in a water-based ferrofluid.

  8. Probing fine magnetic particles with neutron scattering

    SciTech Connect

    Pynn, R.

    1991-01-01

    Because thermal neutrons are scattered both by nuclei and by unpaired electrons, they provide an ideal probe for studying the atomic and magnetic structures of fine-grained magnetic materials, including nanocrystalline solids, thin epitaxial layers, and colloidal suspensions of magnetic particles, known as ferrofluids. Diffraction, surface reflection, and small angle neutron scattering (SANS) are the techniques used. With the exception of surface reflection, these methods are described in this article. The combination of SANS with refractive-index matching and neutron polarisation analysis is particularly powerful because it allows the magnetic and atomic structures to be determined independently. This technique has been used to study both dilute and concentrated ferrofluid suspensions of relatively monodisperse cobalt particles, subjected to a series of applied magnetic fields. The size of the cobalt particle core and the surrounding surfactant layer were determined. The measured interparticle structure factor agrees well with a recent theory that allows correlations in binary mixtures of magnetic particles to be calculated in the case of complete magnetic alignment. When one of the species in such a binary mixture is a nonmagnetic, cyclindrical macromolecule, application of a magnetic field leads to some degree of alignment of the nonmagnetic species. This result has been demonstrated with tobacco mosaic virus suspended in a water-based ferrofluid.

  9. Neutron Scattering from Magnetically Frustrated Ruthenium Pyrochlores

    NASA Astrophysics Data System (ADS)

    Broholm, Collin

    2008-03-01

    Spin-1 ruthenium pyrochlores feature strong exchange interactions and deeply suppressed N'eel ordering. In addition a doping induced metallic phase has been demonstrated. I discuss neutron scattering experiments that explore the strongly frustrated quantum magnetism of Y2Ru2O7 [1] and Pr2-xBixRu2O7 [2]. In Y2Ru2O7 (θCW= --1100 K, TN=77 K) much of the magnetic spectral weight is concentrated in a 20 meV spectral peak above an 11 meV low temperature gap in the excitation spectrum. In Pr2-xBixRu2O7 magnetic order which occurs for T

  10. Cryogen free high magnetic field sample environment for neutron scattering

    NASA Astrophysics Data System (ADS)

    Down, R. B. E.; Kouzmenko, G.; Kirichek, O.; Wotherspoon, R.; Brown, J.; Bowden, Z. A.

    2010-11-01

    Cryogenic equipment can be found in the majority of neutron scattering experiments. Recent increases in liquid helium cost caused by global helium supply problems lead to significant concern about affordability of conventional cryogenic equipment. However the latest progress in cryo-cooler technology offers a new generation of cryogenic systems in which the cryogen consumption can be significantly reduced and in some cases completely eliminated. These systems also offer the advantage of operational simplicity, require less space than conventional cryogen-cooled systems and can significantly improve user safety. At the ISIS facility it is possible to substitute conventional cryostats with cryogen free systems. Such systems are based on the pulse tube refrigerator (PTR) which possesses no cold moving parts. Oxford Instruments in collaboration with ISIS have developed new high magnetic field sample environment equipment based on re-condensing technology. This project includes 9T wide angle chopper magnet for spectrometry and 14T magnet for diffraction. The main advantage of these systems is that all magnet operating procedures, for example cooling, running up to the field and quenching remain the same as for a standard magnet in a bath cryostat. This approach also provides a homogeneous temperature distribution, which is crucial for optimum magnet performance.

  11. Enhanced reaction rates in NDP analysis with neutron scattering

    SciTech Connect

    Downing, R. Gregory

    2014-04-15

    Neutron depth profiling (NDP) makes accessible quantitative information on a few isotopic concentration profiles ranging from the surface into the sample a few micrometers. Because the candidate analytes for NDP are few, there is little interference encountered. Furthermore, neutrons have no charge so mixed chemical states in the sample are of no direct concern. There are a few nuclides that exhibit large probabilities for neutron scattering. The effect of neutron scattering on NDP measurements has not previously been evaluated as a basis for either enhancing the reaction rates or as a source of measurement error. Hydrogen is a common element exhibiting large neutron scattering probability found in or around sample volumes being analyzed by NDP. A systematic study was conducted to determine the degree of signal change when neutron scattering occurs during analysis. The relative signal perturbation was evaluated for materials of varied neutron scattering probability, concentration, total mass, and geometry. Signal enhancements up to 50% are observed when the hydrogen density is high and in close proximity to the region of analysis with neutron beams of sub thermal energies. Greater signal enhancements for the same neutron number density are reported for thermal neutron beams. Even adhesive tape used to position the sample produces a measureable signal enhancement. Because of the shallow volume, negligible distortion of the NDP measured profile shape is encountered from neutron scattering.

  12. Neutron scattering investigations of frustated magnets

    NASA Astrophysics Data System (ADS)

    Fennell, Tom

    This thesis describes the experimental investigation of frustrated magnetic systems based on the pyrochlore lattice of corner-sharing tetrahedra. Ho2Ti207 and Dy2Ti207 are examples of spin ices, in which the manifold of disordered magnetic groundstates maps onto that of the proton positions in ice. Using single crystal neutron scattering to measure Bragg and diffuse scattering, the effect of applying magnetic fields along different directions in the crystal was investigated. Different schemes of degeneracy removal were observed for different directions. Long and short range order, and the coexistence of both could be observed by this technique.The field and temperature dependence of magnetic ordering was studied in Ho2Ti207 and Dy2Ti207. Ho2Ti2()7 has been more extensively investigated. The field was applied on [00l], [hh0], [hhh] and [hh2h]. Dy2Ti207 was studied with the field applied on [00l] and [hho] but more detailed information about the evolution of the scattering pattern across a large area of reciprocal space was obtained.With the field applied on [00l] both materials showed complete degeneracy removal. A long range ordered structure was formed. Any magnetic diffuse scattering vanished and was entirely replaced by strong magnetic Bragg scattering. At T =0.05 K both materials show unusual magnetization curves, with a prominent step and hysteresis. This was attributed to the extremely slow dynamics of spin ice materials at this temperature.Both materials were studied in greatest detail with the field applied on [hh0]. The coexistence of long and short range order was observed when the field was raised at T = 0.05 K. The application of a field in this direction separated the spin system into two populations. One could be ordered by the field, and one remained disordered. However, via spin-spin interactions, the field restricted the degeneracy of the disordered spin population. The neutron scattering pattern of Dy2Ti207 shows that the spin system was separated

  13. Solutions for implementing time-of-flight techniques in low-angle neutron scattering, as realized on the Low-Q Diffractometer at Los Alamos

    SciTech Connect

    Hjelm, R.P. Jr.; Seeger, P.A.

    1992-12-01

    The implementation of small-angle (Low-momentum transfer) neutron scattering at pulsed spallation sources, using time of flight methods, has meant the introduction of some new ideas in instrument design, data acquisition, data reduction and computer management of the experiment and the data. Here we recount some of the salient aspects of solutions for implementing time of fight small-angle neutron scattering instruments at pulsed sources, as realized on the Low-Q Diffractometer, LQD, at Los Alamos. We consider, fortlier, some of the problems that are yet to be solved, and take a short excursion into the future of SANS instrumentation at pulsed sources.

  14. Solutions for implementing time-of-flight techniques in low-angle neutron scattering, as realized on the Low-Q Diffractometer at Los Alamos

    SciTech Connect

    Hjelm, R.P. Jr.; Seeger, P.A.

    1992-01-01

    The implementation of small-angle (Low-momentum transfer) neutron scattering at pulsed spallation sources, using time of flight methods, has meant the introduction of some new ideas in instrument design, data acquisition, data reduction and computer management of the experiment and the data. Here we recount some of the salient aspects of solutions for implementing time of fight small-angle neutron scattering instruments at pulsed sources, as realized on the Low-Q Diffractometer, LQD, at Los Alamos. We consider, fortlier, some of the problems that are yet to be solved, and take a short excursion into the future of SANS instrumentation at pulsed sources.

  15. Complex Protein Structures by Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Glusker, Jenny

    2008-03-01

    Neutron scattering by an atom, unlike X-ray scattering, does not depend on the atomic number of that atom. Deuterium atoms scatter neutrons to the same extent as carbon or oxygen atoms and give positive peaks in a nuclear density map, while its isotope, hydrogen, gives a negative peak. Therefore neutron diffraction provides two results that are difficult to obtain from macromolecular X-ray diffraction studies: (1) the locations of hydrogen atoms, including the more mobile ones, and (2) the extent to which a hydrogen atom can be replaced by deuterium. The method shows whether an amino acid side chain (at a given pH value) is ionized or not. For example, one can ascertain whether histidine residues are singly or doubly protonated at the pH of study. Neutron diffraction studies can also be used to determine the absolute configuration of the course of a biochemical reaction by anomalous scattering and enzymatic deuteration of the substrate. Neutron diffraction experiments, however, require large crystals and these are often impossible to obtain for many macromolecules. Examples of reports of the use of neutron diffraction to provide information on enzymatic mechanism will be presented. This includes descriptions of our work on the enzyme D-xylose isomerase for which the orientation of a metal ion-bound water molecule in the active site was found. This water, thought to be involved in the isomerization step, was shown to be water (rather than hydroxyl) at pH 8.0. This analysis also revealed that one lysine has two rather than three attached hydrogen atoms and therefore lacks a positive charge. High-resolution X-ray studies (at 0.94 å) indicate how some side chains might move during catalysis. This combination of neutron and X-ray diffraction can contribute greatly to the elucidation of enzyme mechanisms. I thank Amy Katz, Xinmin Li, H. L. Carrell, Leighton Coates, Leif Hanson, Joel Harp, Paul Langan, and Benno Schoenborn who were involved in many of the described

  16. Electron acceleration based on a laser pulse propagating through a plasma in the simultaneous presence of a helical wiggler and an obliquely applied external magnetic field

    NASA Astrophysics Data System (ADS)

    Gashti, M. A.; Jafari, S.

    2016-06-01

    Electron acceleration based on a laser pulse propagating through plasma channel has been studied in the simultaneous presence of a helical magnetic wiggler and an obliquely applied external magnetic field. A numerical study of electron energy and electron trajectory has been made using the fourth-order Runge-kutta method. Numerical results indicate that electron energy increases with decreasing θ -angle of the obliquely external magnetic field. Besides, it increases with increasing the amplitude of the obliquely magnetic field. It is also found that the electron attains a higher energy at shorter distances for higher amplitude of the wiggler field Ωw . Therefore, employing a magnetic wiggler field is very beneficial for electron acceleration in short distances. Further new results reveal that in the absence of the wiggler field (Ωw=0) , the electron energy increases with increasing the laser intensity, whereas in the presence of the wiggler field (Ωwneq0) , the electron energy increases with decreasing the laser intensity. As a result, employing a wiggler magnetic field in the laser-based electron accelerators can be worthwhile in the design of table top accelerators and it can enhance the electron energy at lower laser intensities.

  17. Distributed data processing and analysis environment for neutron scattering experiments at CSNS

    NASA Astrophysics Data System (ADS)

    Tian, H. L.; Zhang, J. R.; Yan, L. L.; Tang, M.; Hu, L.; Zhao, D. X.; Qiu, Y. X.; Zhang, H. Y.; Zhuang, J.; Du, R.

    2016-10-01

    China Spallation Neutron Source (CSNS) is the first high-performance pulsed neutron source in China, which will meet the increasing fundamental research and technique applications demands domestically and overseas. A new distributed data processing and analysis environment has been developed, which has generic functionalities for neutron scattering experiments. The environment consists of three parts, an object-oriented data processing framework adopting a data centered architecture, a communication and data caching system based on the C/S paradigm, and data analysis and visualization software providing the 2D/3D experimental data display. This environment will be widely applied in CSNS for live data processing.

  18. Fragility of complexity biophysical systems by neutron scattering

    NASA Astrophysics Data System (ADS)

    Magazù, Salvatore; Migliardo, Federica; Bellocco, Ersilia; Laganà, Giuseppina; Mondelli, Claudia

    2006-11-01

    Neutron scattering is an exceptional tool to investigate structural and dynamical properties of systems of biophysical interest, such as proteins, enzymes, lipids and sugars. Moreover, elastic neutron scattering enhances the investigation of atomic motions in hydrated proteins in a wide temperature range and on the picosecond timescale. Homologous disaccharides, such as trehalose, maltose and sucrose, are cryptobiotic substances, since they allow to many organisms to undergo in a “suspended life” state, known as cryptobiosis in extreme environmental conditions. The present paper is aimed to discuss the fragility degree of disaccharides, as evaluated of the temperature dependence of the mean square displacement by elastic neutron scattering, in order to link this feature with their bioprotective functions.

  19. Early history of neutron scattering at Oak Ridge

    SciTech Connect

    Wilkinson, M.K.

    1985-07-01

    Most of the early development of neutron scattering techniques utilizing reactor neutrons occurred at the Oak Ridge National Laboratory during the years immediately following World War II. C.G. Shull, E.O. Wollan, and their associates systematically established neutron diffraction as a quantitative research tool and then applied this technique to important problems in nuclear physics, chemical crystallography, and magnetism. This article briefly summarizes the very important research at ORNL during this period, which laid the foundation for the establishment of neutron scattering programs throughout the world. 47 refs., 10 figs.

  20. Monte-Carlo simulation of an ultra small-angle neutron scattering instrument based on Soller slits

    SciTech Connect

    Rieker, T.; Hubbard, P.

    1997-09-01

    Monte Carlo simulations are used to investigate an ultra small-angle neutron scattering instrument for use at a pulsed source based on a Soller slit collimator and analyzer. The simulations show that for a q{sub min} of {approximately}le-4 {angstrom}{sup -1} (15 {angstrom} neutrons) a few tenths of a percent of the incident flux is transmitted through both collimators at q=0.

  1. Dynamics of a hydrogenated silica xerogel: A neutron scattering study

    SciTech Connect

    Fontana, A.; Orsingher, L.; Rossi, F.

    2006-11-01

    Neutron scattering measurements of a hydrogenated vitreous silica (or xerogel) sample reveal an unexpectedly high mean-square displacement of the silanol hydrogen atoms at 150 and 300 K. At 150 K, the spectrum mimics the boson peak of vitreous silica. The finding suggests a large local displacement of the boson peak modes at the breaking points of the continuous random network.

  2. X-ray and Neutron Scattering of Water.

    PubMed

    Amann-Winkel, Katrin; Bellissent-Funel, Marie-Claire; Bove, Livia E; Loerting, Thomas; Nilsson, Anders; Paciaroni, Alessandro; Schlesinger, Daniel; Skinner, Lawrie

    2016-07-13

    This review article focuses on the most recent advances in X-ray and neutron scattering studies of water structure, from ambient temperature to the deeply supercooled and amorphous states, and of water diffusive and collective dynamics, in disparate thermodynamic conditions and environments. In particular, the ability to measure X-ray and neutron diffraction of water with unprecedented high accuracy in an extended range of momentum transfers has allowed the derivation of detailed O-O pair correlation functions. A panorama of the diffusive dynamics of water in a wide range of temperatures (from 400 K down to supercooled water) and pressures (from ambient up to multiple gigapascals) is presented. The recent results obtained by quasi-elastic neutron scattering under high pressure are compared with the existing data from nuclear magnetic resonance, dielectric and infrared measurements, and modeling. A detailed description of the vibrational dynamics of water as measured by inelastic neutron scattering is presented. The dependence of the water vibrational density of states on temperature and pressure, and in the presence of biological molecules, is discussed. Results about the collective dynamics of water and its dispersion curves as measured by coherent inelastic neutron scattering and inelastic X-ray scattering in different thermodynamic conditions are reported. PMID:27195477

  3. Ultra Small-Angle Neutron Scattering Study of Porous Glass

    SciTech Connect

    Desai, Reshma R.; Desa, J. A. Erwin; Sen, D.; Mazumder, S.

    2011-07-15

    Compacts of silica micro-spheres prepared for different times at sintering temperatures of 640 deg. C and 740 deg. C have been studied by Ultra Small-Angle Neutron Scattering (USANS) and Scanning Electron Microscopy (SEM). Stress versus strain measurements display several breakage points related to a range of nearest neighbour coordination around each microsphere.

  4. Benchmarking the inelastic neutron scattering soil carbon method

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The herein described inelastic neutron scattering (INS) method of measuring soil carbon was based on a new procedure for extracting the net carbon signal (NCS) from the measured gamma spectra and determination of the average carbon weight percent (AvgCw%) in the upper soil layer (~8 cm). The NCS ext...

  5. Small angle neutron scattering from nanometer grain sized materials

    SciTech Connect

    Epperson, J.E.; Siegel, R.W.

    1991-11-01

    Small angie neutron scattering has been utilized, along with a number of complementary characterization methods suitable to the nanometer size scale, to investigate the structures of cluster-assembled nanophase materials. Results of these investigations are described and problems and opportunities in using small angle scattering for elucidating nanostructures are discussed.

  6. Modern Techniques for Inelastic Thermal Neutron Scattering Analysis

    NASA Astrophysics Data System (ADS)

    Hawari, A. I.

    2014-04-01

    A predictive approach based on ab initio quantum mechanics and/or classical molecular dynamics simulations has been formulated to calculate the scattering law, S(κ⇀,ω), and the thermal neutron scattering cross sections of materials. In principle, these atomistic methods make it possible to generate the inelastic thermal neutron scattering cross sections of any material and to accurately reflect the physical conditions of the medium (i.e, temperature, pressure, etc.). In addition, the generated cross sections are free from assumptions such as the incoherent approximation of scattering theory and, in the case of solids, crystalline perfection. As a result, new and improved thermal neutron scattering data libraries have been generated for a variety of materials. Among these are materials used for reactor moderators and reflectors such as reactor-grade graphite and beryllium (including the coherent inelastic scattering component), silicon carbide, cold neutron media such as solid methane, and neutron beam filters such as sapphire and bismuth. Consequently, it is anticipated that the above approach will play a major role in providing the nuclear science and engineering community with its needs of thermal neutron scattering data especially when considering new materials where experimental information may be scarce or nonexistent.

  7. Magnetism in the actinides: the role of neutron scattering

    SciTech Connect

    Lander, G.H.

    1982-01-01

    Neutron scattering has played a crucial and unique role of elucidating the magnetism in actinide compounds. Examples are given of elastic scattering to determine magnetic structures, measure spatial correlations in the critical regime, and magnetic form factors, and of inelastic scattering to measure the (often elusive) spin excitations. Some future directions will be discussed.

  8. In-situ soil carbon analysis using inelastic neutron scattering

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In situ soil carbon analysis using inelastic neutron scattering (INS) is based on the emission of 4.43 MeV gamma rays from carbon nuclei excited by fast neutrons. This in-situ method has excellent potential for easily measuring soil carbon since it does not require soil core sampling and processing ...

  9. A more informative approach for characterization of polymer monolithic phases: small angle neutron scattering/ultrasmall angle neutron scattering.

    PubMed

    Ford, Kathleen M; Konzman, Brian G; Rubinson, Judith F

    2011-12-15

    Neutron scattering techniques have been used frequently to characterize geological specimens and to determine the structures of glasses and of polymers as solutions, suspensions, or melts. Little work has been reported on their application in determining polymers' structural properties relevant to separations. Here, we present a comparison of characterization results from nitrogen porosimetry and from combined small angle neutron scattering (SANS) and ultrasmall angle neutron scattering (USANS) experiments. We show that SANS is extremely sensitive to the pore characteristics. Both approaches can provide information about porosity and pore characteristics, but the neutron scattering techniques provide additional information in the form of the surface characteristics of the pores and their length scales. Fits of the scattering data show that cylindrical pores are present with diameters down to 0.6 μm and that, for length scales down to approxmately 20 Å, the material shows self-similar (fractal) slopes of -3.4 to -3.6. Comparison of these characteristics with other examples from the scattering literature indicate that further investigation of their meaning for chromatographic media is required. PMID:22066706

  10. Soller collimators for small angle neutron scattering

    SciTech Connect

    Crawford, R.K.; Epperson, J.E.; Thiyagarajan, P.

    1988-09-30

    Small angle diffractometers at pulsed sources need to have fairly short flight paths if they are to make use of the long-wavelength portion of the spectrum without encountering problems from frame overlap or sacrificing intensity with band-limiting or pulse-removing choppers. With such short flight paths, achieving the necessary angular collimation in the incident beam while utilizing the full source size (/approximately/10 cm diameter) and a reasonable sample size (/approximately/1 cm diameter) requires the use of converging multiple-aperture collimation. If the collimation channels are all focused to the same point on the detector then the large sample size will not affect Q/sub min/ or the Q-resolution, even if the sample-to-detector distance is short. The Small Angle Diffractometer (SAD) at IPNS uses crossed converging soller collimators to provide focusing multiple-aperture collimation having /approximately/400 converging beam channels with essentially no ''dead'' space between them. This entire collimator system occupies a distance of only /approximately/60 cm along the incident flight path, while providing angular collimation of 0.003 radians FWHM. The dimensions for the SAD upstream collimator are L/sub c/ = 32.8 cm, d/sub 1/ = 0.974 mm, d/sub 2/ = 0.851 mm, while for the SAD downstream collimator L/sub c/ = 25.0 cm, d/sub 1/ - 0.844 mm, d/sub 2/ = 0.750 mm. Each of these collimators has 20 blades defining 21 horizontal or vertical channels. 4 refs., 6 figs.

  11. Wavelength-independent constant period spin-echo modulated small angle neutron scattering.

    PubMed

    Sales, Morten; Plomp, Jeroen; Habicht, Klaus; Tremsin, Anton; Bouwman, Wim; Strobl, Markus

    2016-06-01

    Spin-Echo Modulated Small Angle Neutron Scattering (SEMSANS) in Time-of-Flight (ToF) mode has been shown to be a promising technique for measuring (very) small angle neutron scattering (SANS) signals and performing quantitative Dark-Field Imaging (DFI), i.e., SANS with 2D spatial resolution. However, the wavelength dependence of the modulation period in the ToF spin-echo mode has so far limited the useful modulation periods to those resolvable with the limited spatial resolution of the detectors available. Here we present our results of an approach to keep the period of the induced modulation constant for the wavelengths utilised in ToF. This is achieved by ramping the magnetic fields in the coils responsible for creating the spatially modulated beam in synchronisation with the neutron pulse, thus keeping the modulation period constant for all wavelengths. Such a setup enables the decoupling of the spatial detector resolution from the resolution of the modulation period by the use of slits or gratings in analogy to the approach in grating-based neutron DFI.

  12. Review of the Lujan neutron scattering center: basic energy sciences prereport February 2009

    SciTech Connect

    Hurd, Alan J; Rhyne, James J; Lewis, Paul S

    2009-01-01

    The Lujan Neutron Scattering Center (Lujan Center) at LANSCE is a designated National User Facility for neutron scattering and nuclear physics studies with pulsed beams of moderated neutrons (cold, thermal, and epithermal). As one of five experimental areas at the Los Alamos Neutron Science Center (LANSCE), the Lujan Center hosts engineers, scientists, and students from around the world. The Lujan Center consists of Experimental Room (ER) 1 (ERl) built by the Laboratory in 1977, ER2 built by the Office of Basic Energy Sciences (BES) in 1989, and the Office Building (622) also built by BES in 1989, along with a chem-bio lab, a shop, and other out-buildings. According to a 1996 Memorandum of Agreement (MOA) between the Defense Programs (DP) Office of the National Nuclear Security Agency (NNSA) and the Office of Science (SC, then the Office of Energy Research), the Lujan Center flight paths were transferred from DP to SC, including those in ERI. That MOA was updated in 2001. Under the MOA, NNSA-DP delivers neutron beam to the windows of the target crypt, outside of which BES becomes the 'landlord.' The leveraging nature of the Lujan Center on the LANSCE accelerator is a substantial annual leverage to the $11 M BES operating fund worth approximately $56 M operating cost of the linear accelerator (LINAC)-in beam delivery.

  13. New generation of cryogen free advanced superconducting magnets for neutron scattering experiments

    NASA Astrophysics Data System (ADS)

    Kirichek, O.; Brown, J.; Adroja, D. T.; Manuel, P.; Kouzmenko, G.; Bewley, R. I.; Wotherspoon, R.

    2012-12-01

    Recent advances in superconducting technology and cryocooler refrigeration have resulted in a new generation of advanced superconducting magnets for neutron beam applications. These magnets have outstanding parameters such as high homogeneity and stability at highest magnetic fields possible, a reasonably small stray field, low neutron scattering background and larger exposure to neutron detectors. At the same time the pulse tube refrigeration technology provides a complete re-condensing regime which allows to minimise the requirements for cryogens without introducing additional noise and mechanical vibrations. The magnets can be used with dilution refrigerator insert which expands the temperature range from 20mK to 300K. Here we are going to present design, test results and the operational data of the 14T magnet for neutron diffraction and the 9T wide angle chopper magnet for neutron spectroscopy developed by Oxford Instruments in collaboration with ISIS neutron source. First scientific results obtained from the neutron scattering experiments with these magnets are also going to be discussed.

  14. Wavelength-independent constant period spin-echo modulated small angle neutron scattering.

    PubMed

    Sales, Morten; Plomp, Jeroen; Habicht, Klaus; Tremsin, Anton; Bouwman, Wim; Strobl, Markus

    2016-06-01

    Spin-Echo Modulated Small Angle Neutron Scattering (SEMSANS) in Time-of-Flight (ToF) mode has been shown to be a promising technique for measuring (very) small angle neutron scattering (SANS) signals and performing quantitative Dark-Field Imaging (DFI), i.e., SANS with 2D spatial resolution. However, the wavelength dependence of the modulation period in the ToF spin-echo mode has so far limited the useful modulation periods to those resolvable with the limited spatial resolution of the detectors available. Here we present our results of an approach to keep the period of the induced modulation constant for the wavelengths utilised in ToF. This is achieved by ramping the magnetic fields in the coils responsible for creating the spatially modulated beam in synchronisation with the neutron pulse, thus keeping the modulation period constant for all wavelengths. Such a setup enables the decoupling of the spatial detector resolution from the resolution of the modulation period by the use of slits or gratings in analogy to the approach in grating-based neutron DFI. PMID:27370470

  15. Wavelength-independent constant period spin-echo modulated small angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Sales, Morten; Plomp, Jeroen; Habicht, Klaus; Tremsin, Anton; Bouwman, Wim; Strobl, Markus

    2016-06-01

    Spin-Echo Modulated Small Angle Neutron Scattering (SEMSANS) in Time-of-Flight (ToF) mode has been shown to be a promising technique for measuring (very) small angle neutron scattering (SANS) signals and performing quantitative Dark-Field Imaging (DFI), i.e., SANS with 2D spatial resolution. However, the wavelength dependence of the modulation period in the ToF spin-echo mode has so far limited the useful modulation periods to those resolvable with the limited spatial resolution of the detectors available. Here we present our results of an approach to keep the period of the induced modulation constant for the wavelengths utilised in ToF. This is achieved by ramping the magnetic fields in the coils responsible for creating the spatially modulated beam in synchronisation with the neutron pulse, thus keeping the modulation period constant for all wavelengths. Such a setup enables the decoupling of the spatial detector resolution from the resolution of the modulation period by the use of slits or gratings in analogy to the approach in grating-based neutron DFI.

  16. Ultrathin aluminum sample cans for single crystal inelastic neutron scattering

    SciTech Connect

    Stone, Matthew B; Loguillo, Mark; Abernathy, Douglas L

    2011-01-01

    Single crystal inelastic neutron scattering measurements are often performed using a sample environment for controlling sample temperature. One difficulty associated with this is establishing appropriate thermal coupling from the sample to the temperature controlled portion of the sample environment. This is usually accomplished via a sample can which thermally couples the sample environment to the sample can and the sample can to the sample via an exchange gas. Unfortunately, this can will contribute additional background signal to ones measurement. We present here the design of an ultrathin aluminum sample can based upon established technology for producing aluminum beverage cans. This design minimizes parasitic sample can scattering. Neutron scattering measurements comparing a machined sample can to our beverage can design clearly indicate a large reduction in scattering intensity and texture when using the ultrathin sample can design. We also examine the possibility of using standard commercial beverage cans as sample cans.

  17. Ultrathin aluminum sample cans for single crystal inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Stone, M. B.; Loguillo, M. J.; Abernathy, D. L.

    2011-05-01

    Single crystal inelastic neutron scattering measurements are often performed using a sample environment for controlling sample temperature. One difficulty associated with this is establishing appropriate thermal coupling from the sample to the temperature controlled portion of the sample environment. This is usually accomplished via a sample can which thermally couples the sample environment to the sample can and the sample can to the sample via an exchange gas. Unfortunately, this can will contribute additional background signal to one's measurement. We present here the design of an ultrathin aluminum sample can based upon established technology for producing aluminum beverage cans. This design minimizes parasitic sample can scattering. Neutron scattering measurements comparing a machined sample can to our beverage can design clearly indicate a large reduction in scattering intensity and texture when using the ultrathin sample can design. We also examine the possibility of using standard commercial beverage cans as sample cans.

  18. A compact neutron scatter camera for field deployment.

    PubMed

    Goldsmith, John E M; Gerling, Mark D; Brennan, James S

    2016-08-01

    We describe a very compact (0.9 m high, 0.4 m diameter, 40 kg) battery operable neutron scatter camera designed for field deployment. Unlike most other systems, the configuration of the sixteen liquid-scintillator detection cells are arranged to provide omnidirectional (4π) imaging with sensitivity comparable to a conventional two-plane system. Although designed primarily to operate as a neutron scatter camera for localizing energetic neutron sources, it also functions as a Compton camera for localizing gamma sources. In addition to describing the radionuclide source localization capabilities of this system, we demonstrate how it provides neutron spectra that can distinguish plutonium metal from plutonium oxide sources, in addition to the easier task of distinguishing AmBe from fission sources. PMID:27587113

  19. Accurate Development of Thermal Neutron Scattering Cross Section Libraries

    SciTech Connect

    Hawari, Ayman; Dunn, Michael

    2014-06-10

    The objective of this project is to develop a holistic (fundamental and accurate) approach for generating thermal neutron scattering cross section libraries for a collection of important enutron moderators and reflectors. The primary components of this approach are the physcial accuracy and completeness of the generated data libraries. Consequently, for the first time, thermal neutron scattering cross section data libraries will be generated that are based on accurate theoretical models, that are carefully benchmarked against experimental and computational data, and that contain complete covariance information that can be used in propagating the data uncertainties through the various components of the nuclear design and execution process. To achieve this objective, computational and experimental investigations will be performed on a carefully selected subset of materials that play a key role in all stages of the nuclear fuel cycle.

  20. Incoherent neutron scattering in acetanilide and three deuterated derivatives

    NASA Astrophysics Data System (ADS)

    Barthes, Mariette; Almairac, Robert; Sauvajol, Jean-Louis; Moret, Jacques; Currat, Roland; Dianoux, José

    1991-03-01

    Incoherent-neutron-scattering measurements of the vibrational density of states of acetanilide and three deuterated derivatives are presented. These data allow one to identify an intense maximum, assigned to the N-H out-of-plane bending mode. The data display the specific behavior of the methyl torsional modes: large isotopic shift and strong low-temperature intensity; confirm our previous inelastic-neutron-scattering studies, indicating no obvious anomalies in the range of frequency of the acoustic phonons. In addition, the data show the existence of thermally activated quasielastic scattering above 100 K, assigned to the random diffusive motion of the methyl protons. These results are discussed in the light of recent theoretical models proposed to explain the anomalous optical properties of this crystal.

  1. Neutron-scattering characterization of nanostructured materials relevant to biotechnology

    NASA Astrophysics Data System (ADS)

    Loong, C.-K.; Thiyagarajan, P.; Kolesnikov, A. I.

    2004-10-01

    Biomedical nanotechnology is a rapidly emerging field that encompasses many disciplines including medicine, molecular biology, materials physics and chemistry, engineering, etc. The complexity of the targeted systems demands cross-disciplinary research and international collaboration. In the materials front, understanding the fundamental properties at molecular level is important to the realization of the full potential of substances and the fruition of eventual technological applications. Neutron-scattering characterization of biomolecular systems can in principle provide unique information pertinent to nanotechnological applications. But the method is not widely utilized because neutron facilities are not normally located at industrial laboratories and university campuses. We introduce the techniques of neutron scattering for studying the organization of nanoscale structural units and their dynamic response to physical-chemical conditions. Examples are given to illustrate neutron characterization of nanostructured biomaterials and the implications for biotechnology.

  2. A compact neutron scatter camera for field deployment

    NASA Astrophysics Data System (ADS)

    Goldsmith, John E. M.; Gerling, Mark D.; Brennan, James S.

    2016-08-01

    We describe a very compact (0.9 m high, 0.4 m diameter, 40 kg) battery operable neutron scatter camera designed for field deployment. Unlike most other systems, the configuration of the sixteen liquid-scintillator detection cells are arranged to provide omnidirectional (4π) imaging with sensitivity comparable to a conventional two-plane system. Although designed primarily to operate as a neutron scatter camera for localizing energetic neutron sources, it also functions as a Compton camera for localizing gamma sources. In addition to describing the radionuclide source localization capabilities of this system, we demonstrate how it provides neutron spectra that can distinguish plutonium metal from plutonium oxide sources, in addition to the easier task of distinguishing AmBe from fission sources.

  3. Topography of neutron scattering from diblock copolymer film

    SciTech Connect

    Cai, Z.; Russell, T.P.

    1994-10-01

    The surface structure of a multilayered film of symmetric perdeuterated diblock copolymers of polystyrene and polymethylmethacrylate, denoted P(d-S-b-d-MMA), was investigated by neutron scattering at grazing incidence. The film surfaces were covered by islands or holes of uniform height with a lateral size of several micrometers. With the angle of incidence fixed, the off-specular neutron scattering was measured as function of scattering angle and neutron wavelength. The off-specular scattering intensity shows ridges at constant q{sub z}, the momentum transfer along the surface normal. The scattering arises from the surface domains. It was found that the off-specular ridges developed from minima in the oscillations in the specular profile corresponding to domain height. The characteristic of the off-specular scattering, which is different from that of the off-specular scattering due to the conformal roughness in a multilayered film, is interpreted in terms of the correlations of the surface domains.

  4. UB Matrix Implementation for Inelastic Neutron Scattering Experiments

    SciTech Connect

    Lumsden, Mark D; Robertson, Lee; Yethiraj, Mohana

    2005-01-01

    The UB matrix approach has been extended to handle inelastic neutron scattering experiments with differing k{sub i} and k{sub f}. We have considered the typical goniometer employed on triple-axis and time-of-flight spectrometers. Expressions are derived to allow for calculation of the UB matrix and for converting from observables to Q-energy space. In addition, we have developed appropriate modes for calculation of angles for a specified Q-energy position.

  5. Quasielastic neutron scattering study of POSS ligand dynamics

    SciTech Connect

    Jalarvo, Niina H; Tyagi, Madhusudan; Crawford, Michael

    2015-01-01

    Polyoligosilsesquioxanes are molecules having cage-like structures composed of silicon and oxygen. These molecules can have a wide variety of functional ligands attached to them. Depending on the nature of the ligand, interesting properties and applications are found. In this work we present results from quasielastic neutron scattering measurements of four different POSS molecules that illustrate the presence of strong coupling between the ligand dynamics and the POSS crystal structures.

  6. SANS (small-angle neutron scattering) from polymers and colloids

    SciTech Connect

    Hayter, J.B.

    1987-01-01

    Small-angle neutron scattering (SANS) has been remarkably successful in providing detailed quantitative structural information on complex everyday materials, such as polymers and colloids, which are often of considerable industrial as well as academic interest. This paper reviews some recent SANS experiments on polymers and colloids, including ferrofluids, and discusses the use of these apparently complex systems as general physical models of the liquid or solid state.

  7. US-Japan Cooperative Program on neutron scattering

    SciTech Connect

    Wilkinson, M.K.; Blume, M.; Stevens, D.K.; Iizumi, M.; Yamada, Y.

    1987-01-01

    The US-Japan Cooperative Program on Neutron Scattering was implemented through arrangements by the United States Department of Energy with the Science and Technology Agency (STA) and the Ministry of Science, Education, and Culture (Monbusho) of Japan. It involves research collaboration in neutron scattering by Japanese scientists with scientists at Oak Ridge National Laboratory (ORNL) and Brookhaven National Laboratory (BNL) and the construction of new neutron scattering equipment at both laboratories with funds provided by the Japanese government. The United States provides neutrons in exchange for the new equipment, and other costs of the program are equally shared by the two countries. The assignments of Japanese scientists to ORNL and BNL vary in length, but they correspond to about two person years annually at each laboratory. An equal number of US scientists also participate in the research program. The main research collaboration is centered around the new equipment provided by the Japanese, but other facilities are utilized when they are needed. The new equipment includes a new type of wide-angle diffractometer and equipment for maintaining extreme sample environments at ORNL and a sophisticated polarized-beam triple-axis spectrometer at BNL. 13 refs., 3 figs.

  8. Polarised neutron scattering from dynamic polarised targets in biology

    NASA Astrophysics Data System (ADS)

    Knop, W.; Hirai, M.; Olah, G.; Meerwinck, W.; Schink, H.-J.; Stuhrman, H. B.; Wagner, R.; Wenkow-EsSouni, M.; Zhao, J.; Schärpf, O.; Crichton, R. R.; Krumpolc, M.; Nierhaus, K. H.; Niinikoski, T. O.; Rijllart, A.

    1991-10-01

    The contrast giving rise to neutron small-angle scattering can be enhanced considerably by polarisation of the hydrogen nuclei [J. des Coizeaux and G. Jannink, Les Polymères en Solution, Les Editions de Physique, F-91944 Les Ulis, France (1987)]. Using polarised neutrons the scattering from protonated labels in a deuterated matrix will increase by an order of magnitude. This is the basis of nuclear spin contrast variation, a method which is of particular interest for the in situ structure determination of macromolecular components. A new polarised target for neutron scattering has been designed by CERN and tested successfully at FRG-1 of the GKSS research centre. For the purpose of thermal-neutron scattering the frozen solutions of biomolecules are immersed in liquid helium 4, which is thermally coupled to the cooling mixture of helium 3/helium 4 of the dilution refrigerator. The nuclear spins are aligned with respect to the external magnetic field-parallel or antiparallel-by dynamic nuclear polarisation (DNP). The gain in neutron scattering compared to earlier experiments using direct cooling of the sample by helium 3 is a factor of 30. Another factor of 30 arises from the installation of the cold source and the beryllium reflector in FRG-1 [W. Knop et al., J. Appl. Cryst. 22 (1989) 352]. Pure nuclear spin targets are produced from dynamic polarised targets by selective depolarisation. In biological material only the hydrogen isotopes contribute significantly to polarised neutron scattering. Thus, saturation of the proton NMR yields a deuteron target, provided the target material has been enriched by the latter isotope. A proton target is obtained from the dynamic polarised target by saturation of deuteron NMR. This leads to six additional scattering functions reflecting the proton and deuteron spin densities and the correlations between the polarised isotopes. Polarised neutron scattering from nuclear spin targets of apoferritin and various derivatives of the

  9. Neutron scattering facility for the calibration of the response to nuclear recoils

    NASA Astrophysics Data System (ADS)

    Jochum, J.; Chambon, B.; Drain, D.; von Feilitzsch, F.; Gascon, J.; Huber, M.; Jagemann, T.; de Jésus, M.; Lachenmaier, T.; Lanfranchi, J.-C.; Martineau, O.; Potzel, W.; Rüdig, A.; Schnagl, J.; Simon, E.; Stark, M.; Stern, M.; Wulandari, H.

    2002-02-01

    A possibility to search for elementary particles as dark matter candidates is to detect elastic scattering with cryogenic detectors. For the interpretation of the data one has to determine the detector response to nuclear recoils, the so-called quenching factors. They can differ for the heat-, for the scintillation- and for the ionization-signal and can be measured by scattering of neutrons. The CRESST- and the EDELWEISS-collaborations have set up a neutron scattering facility for cryogenic detectors at the tandem-accelerator of the Munich `Maier-Leibniz-Labor.' The scattering angle and the time-of-flight of the neutrons are measured by an array of liquid scintillator cells. The pulsed high energy (11 MeV) neutron beam is created by nuclear reaction of a 11B on a H2-gas target. The set-up and the results of first tests are presented. .

  10. Inelastic neutron scattering study of water in hydrated LTA-type zeolites.

    PubMed

    Corsaro, Carmelo; Crupi, Vincenza; Majolino, Domenico; Parker, Stewart F; Venuti, Valentina; Wanderlingh, Ulderico

    2006-01-26

    The vibrational dynamics of water molecules encapsulated in synthetic Na-A and Mg-exchanged A zeolites were studied versus temperature by inelastic neutron scattering (INS) measurements (30-1200 cm(-1)) as a function of the induced ion-exchange percentage by using the indirect geometry tof spectrometer TOSCA at the ISIS pulse neutron facility (RAL, UK). The experimental INS spectra were compared with those of ice Ih to characterize the structural changes induced by confinement on the H2O hydrogen-bonded network. We observed, after increasing the Mg2+ content, a tendency of water molecules to restore the bulklike arrangements together with more hindered dynamics. These results are confirmed by the analysis of the evaluated one-phonon amplitude-weighted proton vibrational density of states aimed, in particular, to follow the evolution of the water molecules librational mode region.

  11. PREFACE: 5th European Conference on Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Mikula, Pavel; Hlinka, Jiří; Prokeš, Karel; Dohnálek, Jan; Šittner, Petr; Javorský, Pavel

    2012-02-01

    This volume contains proceedings of ECNS 2011, held in Prague, Czech Republic, 17-22 July 2011. ECNS 2011 was the fifth Conference in a series of meetings organized in various European cities under patronage of the European Neutron Scattering Association, and was preceded by the European Neutron Scattering Conferences in Interlaken (1996), Budapest (1999), Montpellier (2003) and Lund (2007). The positive atmosphere of the Prague meeting of the neutron community can certainly be attributed to recent progress in the extension of the European neutron experimental base, in particular the completion of the ISIS second target station and considerable progress in the European Spallation Source project in Lund. The success of ECNS 2011 has been manifested by the participation of 698 scientists from 36 countries, who presented 231 talks and 534 posters. This proceedings contains 112 papers from authors who wished to have the written versions of their contributions published. The contributions illustrate the broad scale of scientific problems investigated by neutron scattering methods and give a picture of growing activities in the field. The conference chairmen wish to express their thanks to all colleagues who contributed to the organization and preparation of ECNS 2011, in particular the members of the International Advisory Committee, the International Program Committee and the Local Organizing Committee. We very much appreciate the role of Professor Michael Steiner, the President of ENSA, and all ENSA representatives who contributed valuable conceptual input and advice in the preparatory phase of the conference organization. Special thanks go to the editors and all the referees who helped us to publish the ECNS 2011 Proceedings in such a short time. Vladimír SechovskýPetr Lukáš Conference chairmen The PDF contains photographs from the conference and a full list of participants.

  12. Fractal Approach in Petrology: Combining Ultra-Small Angle (USANA) and Small Angle Neutron Scattering (SANS)

    SciTech Connect

    LoCelso, F.; Triolo, F.; Triolo, A.; Lin, J.S.; Lucido, G.; Triolo, R.

    1999-10-14

    Ultra small angle neutron scattering instruments have recently covered the gap between the size resolution available with conventional intermediate angle neutron scattering and small angle neutron scattering instruments on one side and optical microscopy on the other side. Rocks showing fractal behavior in over two decades of momentum transfer and seven orders of magnitude of intensity are examined and fractal parameters are extracted from the combined USANS and SANS curves.

  13. Event-based processing of neutron scattering data

    NASA Astrophysics Data System (ADS)

    Peterson, Peter F.; Campbell, Stuart I.; Reuter, Michael A.; Taylor, Russell J.; Zikovsky, Janik

    2015-12-01

    Many of the world's time-of-flight spallation neutrons sources are migrating to recording individual neutron events. This provides for new opportunities in data processing, the least of which is to filter the events based on correlating them with logs of sample environment and other ancillary equipment. This paper will describe techniques for processing neutron scattering data acquired in event mode which preserve event information all the way to a final spectrum, including any necessary corrections or normalizations. This results in smaller final uncertainties compared to traditional methods, while significantly reducing processing time and memory requirements in typical experiments. Results with traditional histogramming techniques will be shown for comparison.

  14. 2010 American Conference on Neutron Scattering (ACNS 2010)

    SciTech Connect

    Billinge, Simon

    2011-06-17

    The ACNS provides a focal point for the national neutron user community to strengthen ties within this diverse group, while at the same time promoting neutron research among colleagues in related disciplines identified as “would-be” neutron users. The American Conference on Neutron Scattering thus serves a dual role as a national user meeting and a scientific meeting. As a venue for scientific exchange, the ACNS showcases recent results and provides forums for scientific discussion of neutron research in diverse fields such as hard and soft condensed matter, liquids, biology, magnetism, engineering materials, chemical spectroscopy, crystal structure, and elementary excitations, fundamental physics and development of neutron instrumentation through a combination of invited talks, contributed talks and poster sessions. As a “super-user” meeting, the ACNS fulfills the main objectives of users' meetings previously held periodically at individual national neutron facilities, with the advantage of a larger and more diverse audience. To this end, each of the major national neutron facilities (NIST, LANSCE, HFIR and SNS) have an opportunity to exchange information and update users, and potential users, of their facility. This is also an appropriate forum for users to raise issues that relate to the facilities. For many of the national facilities, this super-user meeting should obviate the need for separate user meetings that tax the time, energy and budgets of facility staff and the users alike, at least in years when the ACNS is held. We rely upon strong participation from the national facilities. The NSSA intends that the American Conference on Neutron Scattering (ACNS) will occur approximately every two years, but not in years that coincide with the International or European Conferences on Neutron Scattering. The ACNS is to be held in association with one of the national neutron centers in a rotating sequence, with the host facility providing local organization

  15. A molecular beam epitaxy facility for in situ neutron scattering

    SciTech Connect

    Dura, J. A.; LaRock, J.

    2009-07-15

    A molecular beam epitaxy (MBE) facility has been built to enable in situ neutron scattering measurements during growth of epitaxial layers. While retaining the full capabilities of a research MBE chamber, this facility has been optimized for polarized neutron reflectometry measurements. Optimization includes a compact lightweight portable design, a neutron window, controllable magnetic field, deposition across a large 76 mm diameter sample with exceptional flux uniformity, and sample temperatures continuously controllable from 38 to 1375 K. A load lock chamber allows for sample insertion, storage of up to 4 samples, and docking with other facilities. The design and performance of this chamber are described here.

  16. Event-Based Processing of Neutron Scattering Data

    SciTech Connect

    Peterson, Peter F.; Campbell, Stuart I.; Reuter, Michael A.; Taylor, Russell J.; Zikovsky, Janik L.

    2015-09-16

    Many of the world's time-of-flight spallation neutrons sources are migrating to the recording of individual neutron events. This provides for new opportunities in data processing, the least of which is to filter the events based on correlating them with logs of sample environment and other ancillary equipment. This paper will describe techniques for processing neutron scattering data acquired in event mode that preserve event information all the way to a final spectrum, including any necessary corrections or normalizations. This results in smaller final errors, while significantly reducing processing time and memory requirements in typical experiments. Results with traditional histogramming techniques will be shown for comparison.

  17. Thermal Denaturation of DNA Studied with Neutron Scattering

    SciTech Connect

    Wildes, Andrew; Theodorakopoulos, Nikos; Valle-Orero, Jessica; Cuesta-Lopez, Santiago; Peyrard, Michel; Garden, Jean-Luc

    2011-01-28

    The melting transition of DNA, whereby the strands of the double-helix structure completely separate at a certain temperature, has been characterized using neutron scattering. A Bragg peak from B-form fiber DNA has been measured as a function of temperature, and its widths and integrated intensities have been interpreted using the Peyrard-Bishop-Dauxois model with only one free parameter. The experiment is unique, as it gives spatial correlation along the molecule through the melting transition where other techniques cannot.

  18. Quantifying the information measured by neutron scattering instruments

    SciTech Connect

    Johnson, M.W.

    1997-09-01

    The concept of the information content of a scientific measurement is introduced, and a theory is presented which enables the information that may be obtained by a neutron scattering instrument to be calculated. When combined with the time taken to perform the measurement the bandwidth of the instrument is obtained. This bandwidth is effectively a figure of merit which is of use in three respects: in the design of neutron instrumentation, the optimisation of measurements, and in the comparison of one instrument with another.

  19. Neutron scatter studies of chromatin structure related to functions

    SciTech Connect

    Bradbury, E.M.

    1989-01-01

    Neutron scatter studies have been performed at LANSCE, LANL and at the Institute Laue Langevin, Grenoble, France. In the previous progress report (April 1, 1988--July 1, 1988) the following objectives were listed: shape of the histone octamer; location of the N-terminal domains of histone in the nucleosome core particle (specific aim 1 of original grant proposal); effect of acetylation on nucleosome structure (specific aim 2); location of the globular domain of histone H1 (specific aim 6); and complexes of the transcription factor 3A with its DNA binding site. Progress is briefly discussed.

  20. Fast-neutron scattering cross sections of elemental zirconium

    SciTech Connect

    Smith, A.B.; Guenther, P.T.

    1982-12-01

    Differential neturon-elastic-scattering cross sections of elemental zirconium are measured from 1.5 to 4.0 MeV at intervals of less than or equal to 200 keV. Inelastic-neutron-scattering cross sections corresponding to the excitation of levels at observed energies of: 914 +- 25, 1476 +- 37, 1787 +- 23, 2101 +- 26, 2221 +- 17, 2363 +- 14, 2791 +- 15 and 3101 +- 25 keV are determined. The experimental results are interpreted in terms of the optical-statistical model and are compared with corresponding quantities given in ENDF/B-V.

  1. Neutron scattering from the Kondo Insulator SmB6

    NASA Astrophysics Data System (ADS)

    Broholm, Collin

    A review of neutron scattering work probing the Kondo insulator SmB6 is presented with special emphasis on assessing the topology of the underlying strongly renormalized band structure. A 14 meV excition dominates the spectrum and is evidence of strong electron correlations [1]. Though the data generally supports the proposal that SmB6 is a topological Kondo insulator, specific heat and high-resolution neutron scattering data show a continuum of states well below the bulk transport gap, which enrich the problem and may connect to the recent surprising de Haas van Alpen results. ``Interaction Driven Subgap Spin Exciton in the Kondo Insulator SmB6,'' W. T. Fuhrman, J. Leiner, P. Nikolic, G. E. Granroth, M. B. Stone, M. D. Lumsden, L. DeBeer-Schmitt, P. A. Alekseev, J.-M. Mignot, S. M. Koohpayeh, P. Cottingham, W. Adam Phelan, L. Schoop, T. M. McQueen, and C. Broholm, Phys. Rev. Lett. 114, 036401 (2015). Supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences and Engineering, under Grant No. DEFG02-08ER46544 and the Gordon and Betty Moore Foundation.

  2. Rhodopsin Photoactivation Dynamics Revealed by Quasi-Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Bhowmik, Debsindhu; Shrestha, Utsab; Perera, Suchhithranga M. C. D.; Chawla, Udeep; Mamontov, Eugene; Brown, Michael; Chu, Xiang-Qiang

    2015-03-01

    Rhodopsin is a G-protein-coupled receptor (GPCR) responsible for vision. During photoactivation, the chromophore retinal dissociates from protein yielding the opsin apoprotein. What are the changes in protein dynamics that occur during the photoactivation process? Here, we studied the microscopic dynamics of dark-state rhodopsin and the ligand-free opsin using quasielastic neutron scattering (QENS). The QENS technique tracks individual hydrogen atom motion because of the much higher neutron scattering cross-section of hydrogen than other atoms. We used protein with CHAPS detergent hydrated with heavy water. The activation of proteins is confirmed at low temperatures up to 300 K by mean-square displacement (MSD) analysis. The QENS experiments at temperatures ranging from 220 K to 300 K clearly indicate an increase in protein dynamic behavior with temperature. The relaxation time for the ligand-bound protein rhodopsin is faster compared to opsin, which can be correlated with the photoactivation. Moreover, the protein dynamics are orders of magnitude slower than the accompanying CHAPS detergent, which unlike protein, manifests localized motions.

  3. A New Polyethylene Scattering Law Determined Using Inelastic Neutron Scattering

    SciTech Connect

    Lavelle, Christopher M; Liu, C; Stone, Matthew B

    2013-01-01

    Monte Carlo neutron transport codes such as MCNP rely on accurate data for nuclear physics cross-sections to produce accurate results. At low energy, this takes the form of scattering laws based on the dynamic structure factor, S (Q, E). High density polyethylene (HDPE) is frequently employed as a neutron moderator at both high and low temperatures, however the only cross-sections available are for T =300 K, and the evaluation has not been updated in quite some time. In this paper we describe inelastic neutron scattering measurements on HDPE at 5 and 300 K which are used to improve the scattering law for HDPE. We describe the experimental methods, review some of the past HDPE scattering laws, and compare computations using these models to the measured S (Q, E). The total cross-section is compared to available data, and the treatment of the carbon secondary scatterer as a free gas is assessed. We also discuss the use of the measurement itself as a scattering law via the 1 phonon approximation. We show that a scattering law computed using a more detailed model for the Generalized Density of States (GDOS) compares more favorably to this experiment, suggesting that inelastic neutron scattering can play an important role in both the development and validation of new scattering laws for Monte Carlo work.

  4. Inelastic neutron scattering from carbon, iron, yttrium and lead

    NASA Astrophysics Data System (ADS)

    Gustavsson, Cecilia; Blomgren, Jan; Hellesen, Carl; Öhrn, Angelica; Pomp, Stephan

    2012-02-01

    Double-differential cross sections and angular distributions of inelastic neutron scattering on 12C, 56Fe, 89Y and 208Pb have been measured at 96 MeV at The Svedberg Laboratory, Uppsala, Sweden. Results on elastic neutron scattering at 96 MeV from these nuclei have been reported previously [1-3]. To obtain the inelastic cross sections, a forward-folding technique has been applied. A physically reasonable trial spectrum has been folded with the response function of the detector system and the output has been compared with the experimental data. To create the trial spectrum, a Gaussian has been used for the elastic part and the PRECO code [4-7] for the inelastic part. Other models were tested for the pre-equilibrium contribution and the method was found to be model independent. The response function of the detector setup has been obtained experimentally at the smallest possible angle, in this case at 9 deg. The resulting preliminary inelastic scattering data cover an excitation energy range up to 45 MeV and the angular intervals 28 to 58 degrees for 12C, 26 to 65 degrees for 56Fe and 26 to 52 degrees for 89Y and 208Pb. The preliminary results are discussed and compared to several model codes as well as existing experimental data for (n,n'x), (n,p'x) and (p,p'x). Possible improvements of the analysis are also discussed.

  5. Elastic Neutron Scattering at 96 MeV

    NASA Astrophysics Data System (ADS)

    Hildebrand, A.; Blomgren, J.; Ataç, A.; Bergenwall, B.; Johansson, C.; Klug, J.; Mermod, P.; Nilsson, L.; Pomp, S.; Österlund, M.; Dangtip, s.; Tippawan, U.; Phansuke, P.; Jonsson, O.; Renberg, P.-U.; Prokofiev, A.; Nadel-Turonski, P.; Elmgren, K.; Olsson, N.; Blideanu, V.; Le Brun, C.; Lecolley, J.-F.; Lecolley, F.-R.; Louvel, M.; Marie-Noury, N.; Schweitzer, C.; Eudes, Ph.; Haddad, F.; Lebrun, C.; Koning, A. J.

    2005-05-01

    A facility for detection of scattered neutrons in the energy interval 50-130 MeV, SCANDAL (SCAttered Nucleon Detection AssembLy), has recently been installed at the 20 - 180-MeV neutron beam line of The Svedberg Laboratory, Uppsala. Elastic neutron scattering from 12C, 16O, 56Fe, 89Y, and 208Pb has been studied at 96 MeV in the 10 - 70° interval. The results from 12C and 208Pb have recently been published,6 while the data from 16O, 56Fe, and 89Y are under analysis. The achieved energy resolution, 3.7 MeV, is about an order of magnitude better than for any previous experiment above 65 MeV incident energy. The present experiment represents the highest neutron energy where the ground state has been resolved from the first excited state in neutron scattering. A novel method for normalization of the absolute scale of the cross section has been used. The estimated normalization uncertainty, 3%, is unprecedented for a neutron-induced differential cross section measurement on a nuclear target. The results are compared with modern optical model predictions, based on phenomenology or microscopic theory. Applications for these measurements are nuclear-waste incineration, single-event upsets in electronics, and fast-neutron therapy.

  6. Neutron scattering and models: Iron. Nuclear data and measurements series

    SciTech Connect

    Smith, A.B.

    1995-08-01

    Differential elastic and inelastic neutron-scattering cross sections of elemental iron are measured from 4.5 to 10 MeV in increments of {approx} 0.5 MeV. At each incident energy the measurements are made at forty or more scattering angles distributed between {approx} 17{degrees} and 160{degrees}, with emphasis on elastic scattering and inelastic scattering due to the excitation of the yrast 2{sup +} state. The measured data is combined with earlier lower-energy results from this laboratory, with recent high-precision {approx} 9.5 {yields} 15 MeV results from the Physilalisch Technische Bundesanstalt and with selected values from the literature to provide a detailed neutron-scattering data base extending from {approx} 1.5 to 26 MeV. This data is interpreted in the context of phenomenological spherical-optical and coupled-channels (vibrational and rotational) models, and physical implications discussed. Deformation, coupling, asymmetry and dispersive effects are explored. It is shown that, particularly in a collective context, a good description of the interaction of neutrons with iron is achieved over the energy range {approx} 0 {yields} 26 MeV, avoiding the dichotomy between high and low-energy interpretations found in previous work.

  7. Recent neutron scattering results from Gd-based pyrochlore oxides

    NASA Astrophysics Data System (ADS)

    Gardner, Jason

    2009-03-01

    In my presentation I will present recent results that have determined the spin-spin correlations in the geometrically frustrated magnets Gd2Sn2O7 and Gd2Ti2O7. This will include polarised neutron diffraction, inelastic neutron scattering and neutron spin echo data. One sample of particular interest is Gd2Sn2O7 which is believed to be a good approximation to a Heisenberg antiferromagnet on a pyrochlore lattice with exchange and dipole-dipole interactions. Theoretically such a system is expected to enter long range ordered ground state known as the ``Palmer Chalker'' state [1]. We show conclusively, through neutron scattering data, that the system indeed enters an ordered state with the Palmer-Chalker spin configuration below Tc = 1 K [2-3]. Within this state we have also observed long range collective spin dynamics, spin waves. This work has been performed in collaboration with many research groups including G. Ehlers (SNS), R. Stewart (ISIS). [0pt] [1] S. E. Palmer and J. T. Chalker, Phys. Rev. B 62, 488 (2000). [0pt] [2] J. R. Stewart, G. Ehlers, A. S. Wills, S. T. Bramwell, and J. S. Gardner, J. Phys.: Condens. Matter 16, L321 (2004). [0pt] [3] J R Stewart, J S Gardner, Y. Qiu and G Ehlers, Phys. Rev. B. 78, 132410 (2008)

  8. Neutron scattering measurements in {sup 197}Au from 850 keV to 2.0 MeV

    SciTech Connect

    O`Connor, M.; Chen, J.; Egan, J.J.

    1995-10-01

    Differential elastic and inelastic neutron scattering cross-sections for low lying levels in {sup 197}Au have been measured for incident neutron energies of 1.0 MeV, 1.5 MeV and 2.0 MeV. In addition, the total neutron cross sections in {sup 197}Au was measured from 850 keV to 1.5 MeV. For both experiments the UML 5.5 MV Van-de-Graaff accelerator with a Mobley post acceleration compression system, produced subnanosecond proton pulses which generated neutrons via the {sup 7}Li(p,n) {sup 7}Be reaction.

  9. The SPARC linear accelerator based terahertz source

    SciTech Connect

    Chiadroni, E.; Bacci, A.; Bellaveglia, M.; Boscolo, M.; Castellano, M.; Cultrera, L.; Di Pirro, G.; Ferrario, M.; Ficcadenti, L.; Filippetto, D.; Gatti, G.; Pace, E.; Rossi, A. R.; Vaccarezza, C.; Catani, L.; Cianchi, A.; Marchetti, B.; Mostacci, A.; Palumbo, L.; Ronsivalle, C.; and others

    2013-03-04

    Ultra-short electron beams, produced through the velocity bunching compression technique, are used to drive the SPARC linear accelerator based source, which relies on the emission of coherent transition radiation in the terahertz range. This paper reports on the main features of this radiation, as terahertz source, with spectral coverage up to 5 THz and pulse duration down to 200 fs, with an energy per pulse of the order of several micro-joule, and as electron beam longitudinal diagnostics.

  10. Physics of frustrated systems: A neutron scattering study

    NASA Astrophysics Data System (ADS)

    Gasparovic, Goran

    Frustration refers to the inability of a system to simultaneously satisfy all interactions. The principal ingredients of frustration are (i) competition between interactions within the system, and (ii) conflicting constraints established by symmetry, or higher energy interactions. The behavior of frustrated systems is generally difficult to predict, and often results in novel cooperative states and phenomena. Frustration is common in disordered systems, in this dissertation, however, we focus on frustrated systems without quenched disorder. Effects of frustration tend to be pronounced when coupled with weak connectivity. Weak connectivity refers to a topology in which the order in one part of the system does not constrain the order in other parts. We have used neutron scattering to study structurally and magnetically frustrated systems, both strongly and weakly connected. In ZrW2O8 and Sc2(WO4) 3, anomalously large Negative Thermal Expansion (NTE) has been observed over a wide temperature range. Analysis indicates that the NTE effect in these materials is driven by folding of rigid units consisting of strongly bonded oxygen-metal polyhedra. Weak connectivity is manifested by structural under-constraint, which enables soft optical phonons. Using neutron scattering, we observed an unusually high density-of-states at low energies, and mapped the dispersion relations of the most intense phonon modes. While in conventional materials soft phonon modes typically signal an imminent structural phase transition, in NTE materials the transition is frustrated by the incompatibility between the crystal symmetry and the symmetry of the soft phonon modes. This results in the unusual NTE effect. RbFe(MoO4)2 is a frustrated, quasi-classical ( S = 5/2), quasi-two-dimensional Heisenberg antiferromagnet on a triangular lattice, with easy-plane anisotropy. In RbFe(MoO4)2, frustrated units (triangles) share edges, and are strongly connected. Although a long range magnetic order is

  11. The Manuel Lujan Jr. Neutron Scattering Center (LANSCE) experiment reports 1993 run cycle. Progress report

    SciTech Connect

    Farrer, R.; Longshore, A.

    1995-06-01

    This year the Manuel Lujan Jr. Neutron Scattering Center (LANSCE) ran an informal user program because the US Department of Energy planned to close LANSCE in FY1994. As a result, an advisory committee recommended that LANSCE scientists and their collaborators complete work in progress. At LANSCE, neutrons are produced by spallation when a pulsed, 800-MeV proton beam impinges on a tungsten target. The proton pulses are provided by the Clinton P. Anderson Meson Physics Facility (LAMPF) accelerator and a associated Proton Storage Ring (PSR), which can Iter the intensity, time structure, and repetition rate of the pulses. The LAMPF protons of Line D are shared between the LANSCE target and the Weapons Neutron Research (WNR) facility, which results in LANSCE spectrometers being available to external users for unclassified research about 80% of each annual LAMPF run cycle. Measurements of interest to the Los Alamos National Laboratory (LANL) may also be performed and may occupy up to an additional 20% of the available beam time. These experiments are reviewed by an internal program advisory committee. This year, a total of 127 proposals were submitted. The proposed experiments involved 229 scientists, 57 of whom visited LANSCE to participate in measurements. In addition, 3 (nuclear physics) participating research teams, comprising 44 scientists, carried out experiments at LANSCE. Instrument beam time was again oversubscribed, with 552 total days requested an 473 available for allocation.

  12. Accelerator-based BNCT.

    PubMed

    Kreiner, A J; Baldo, M; Bergueiro, J R; Cartelli, D; Castell, W; Thatar Vento, V; Gomez Asoia, J; Mercuri, D; Padulo, J; Suarez Sandin, J C; Erhardt, J; Kesque, J M; Valda, A A; Debray, M E; Somacal, H R; Igarzabal, M; Minsky, D M; Herrera, M S; Capoulat, M E; Gonzalez, S J; del Grosso, M F; Gagetti, L; Suarez Anzorena, M; Gun, M; Carranza, O

    2014-06-01

    The activity in accelerator development for accelerator-based BNCT (AB-BNCT) both worldwide and in Argentina is described. Projects in Russia, UK, Italy, Japan, Israel, and Argentina to develop AB-BNCT around different types of accelerators are briefly presented. In particular, the present status and recent progress of the Argentine project will be reviewed. The topics will cover: intense ion sources, accelerator tubes, transport of intense beams, beam diagnostics, the (9)Be(d,n) reaction as a possible neutron source, Beam Shaping Assemblies (BSA), a treatment room, and treatment planning in realistic cases.

  13. Accelerator-based BNCT.

    PubMed

    Kreiner, A J; Baldo, M; Bergueiro, J R; Cartelli, D; Castell, W; Thatar Vento, V; Gomez Asoia, J; Mercuri, D; Padulo, J; Suarez Sandin, J C; Erhardt, J; Kesque, J M; Valda, A A; Debray, M E; Somacal, H R; Igarzabal, M; Minsky, D M; Herrera, M S; Capoulat, M E; Gonzalez, S J; del Grosso, M F; Gagetti, L; Suarez Anzorena, M; Gun, M; Carranza, O

    2014-06-01

    The activity in accelerator development for accelerator-based BNCT (AB-BNCT) both worldwide and in Argentina is described. Projects in Russia, UK, Italy, Japan, Israel, and Argentina to develop AB-BNCT around different types of accelerators are briefly presented. In particular, the present status and recent progress of the Argentine project will be reviewed. The topics will cover: intense ion sources, accelerator tubes, transport of intense beams, beam diagnostics, the (9)Be(d,n) reaction as a possible neutron source, Beam Shaping Assemblies (BSA), a treatment room, and treatment planning in realistic cases. PMID:24365468

  14. Neutron scattering studies on chromatin higher-order structure

    SciTech Connect

    Graziano, V.; Gerchman, S.E.; Schneider, D.K.; Ramakrishnan, V.

    1994-12-31

    We have been engaged in studies of the structure and condensation of chromatin into the 30nm filament using small-angle neutron scattering. We have also used deuterated histone H1 to determine its location in the chromatin 30nm filament. Our studies indicate that chromatin condenses with increasing ionic strength to a limiting structure that has a mass per unit length of 6-7 nucleosomes/11 nm. They also show that the linker histone H1/H5 is located in the interior of the chromatin filament, in a position compatible with its binding to the inner face of the nucleosome. Analysis of the mass per unit length as a function of H5 stoichiometry suggests that 5-7 contiguous nucleosomes need to have H5 bound before a stable higher order structure can exist.

  15. Neutron scattering analysis with microscopic optical model potentials

    SciTech Connect

    Hansen, L.F.

    1991-09-03

    A review of microscopic optical model potentials used in the analysis of neutron scattering and analyzing power data below 100 MeV (5 {le}E{sub n}{le}100 MeV) is presented. The quality of the fits to the data over a wide massd ({sup 6}Li-{sup 239}Pu) and energy range is discussed. It is shown that reasonably good agreement with the data is obtained with only three parameters, {lambda}{sub V}, {lambda}{sub W}, and {lambda}{sub SO}, which show a smooth mass and energy dependence. These parameters are normalizing constants to the real (V), and imaginary (W) central potentials and the real spin-orbit (V{sub SO}) potential. 14 refs., 7 figs.

  16. Event-Based Processing of Neutron Scattering Data

    DOE PAGES

    Peterson, Peter F.; Campbell, Stuart I.; Reuter, Michael A.; Taylor, Russell J.; Zikovsky, Janik L.

    2015-09-16

    Many of the world's time-of-flight spallation neutrons sources are migrating to the recording of individual neutron events. This provides for new opportunities in data processing, the least of which is to filter the events based on correlating them with logs of sample environment and other ancillary equipment. This paper will describe techniques for processing neutron scattering data acquired in event mode that preserve event information all the way to a final spectrum, including any necessary corrections or normalizations. This results in smaller final errors, while significantly reducing processing time and memory requirements in typical experiments. Results with traditional histogramming techniquesmore » will be shown for comparison.« less

  17. Asymptotic neutron scattering laws for anomalously diffusing quantum particles

    NASA Astrophysics Data System (ADS)

    Kneller, Gerald R.

    2016-07-01

    The paper deals with a model-free approach to the analysis of quasielastic neutron scattering intensities from anomalously diffusing quantum particles. All quantities are inferred from the asymptotic form of their time-dependent mean square displacements which grow ∝tα, with 0 ≤ α < 2. Confined diffusion (α = 0) is here explicitly included. We discuss in particular the intermediate scattering function for long times and the Fourier spectrum of the velocity autocorrelation function for small frequencies. Quantum effects enter in both cases through the general symmetry properties of quantum time correlation functions. It is shown that the fractional diffusion constant can be expressed by a Green-Kubo type relation involving the real part of the velocity autocorrelation function. The theory is exact in the diffusive regime and at moderate momentum transfers.

  18. Quasielastic neutron scattering study of water confined in carbon nanopores

    SciTech Connect

    Chathoth, S. M.; Mamontov, E.; Kolesnikov, A. I.; Gogotsi, Y.; Wesolowski, D. J.

    2011-07-26

    Microscopic dynamics of water confined in nanometer and sub-nanometer pores of carbide-derived carbon (CDC) were investigated using quasielastic neutron scattering (QENS). The temperature dependence of the average relaxation time, ‹τ›, exhibits super-Arrhenius behavior that could be described by Vogel-Fulcher-Tammann (VFT) law in the range from 250 K to 190 K; below this temperature, ‹τ› follows Arrhenius temperature dependence. The temperature of the dynamic crossover between the two regimes in water confined in the CDC pores is similar to that observed for water in hydrophobic confinement of the larger size, such as 14 Å ordered mesoporous carbon (CMK) and 16 Å double-wall carbon nanotubes. Thus, the dynamical behavior of water remains qualitatively unchanged even in the very small hydrophobic pores.

  19. The use of neutron scattering in nuclear weapons research

    SciTech Connect

    Juzaitis, R.J.

    1995-10-01

    We had a weapons science breakout session last week. Although it would have been better to hold it closer in time to this workshop, I think that it was very valuable. it may have been less of a {open_quotes}short-sleeve{close_quotes} workshop environment than we would have liked, but as the first time two communities-the weapons community and the neutron scattering community- got together, it was a wonderful opportunity to transfer information during the 24 presentations that were made. This report contains discussions on the fundamental analysis of documentation of the enduring stockpile; LANSCE`s contribution to weapons; spallation is critical to understanding; weapons safety assessments; applied nuclear physics requires cross section information; fission models need refinement; and establishing teams on collaborative projects.

  20. Neutron scatter studies of chromatin structures related to functions

    SciTech Connect

    Bradbury, E.M.

    1992-01-01

    We have made considerable progress in chromatin reconstitution with very lysine rich histone H1/H5 and in understanding the dynamics of nucleosomes. A ferromagnetic fluid was developed to align biological molecules for structural studies using small-angle-neutron-scattering. We have also identified and characterized in intrinsically bent DNA region flaking the RNA polymerase I binding site of the ribosomal RNA gene in Physarum Polycephalum. Finally projects in progress are in the areas of studying the interactions of histone H4 amino-terminus peptide 1-23 and acetylated 1-23 peptide with DNA using thermal denaturation; study of GGAAT repeats found in human centromeres using high resolution Nuclear Magnetic Resonance and nuclease sentivity assay; and the role of histones and other sperm specific proteins with sperm chromatin.

  1. Neutron scatter studies of chromatin structures related to functions

    SciTech Connect

    Bradbury, E.M.

    1992-01-01

    Despite of setbacks in the lack of neutrons for the proposed We have made considerable progress in chromatin reconstitution with the VLR histone H1/H5 and in understanding the dynamics of nucleosomes. A ferromagnetic fluid was developed to align biological molecules for structural studies using small-angle-neutron-scattering. We have also identified and characterized an intrinsically bent DNA region flanking the RNA polymerase I binding site of the ribosomal RNA gene in Physarum Polycephalum. Finally projects in progress are in the areas of studying the interatctions of histone H4 amino-terminus peptide 1-23 and acetylated 1-23 peptide with DNA using thermal denaturation; study of GGAAT repeats found in human centromeres using high resolution Nuclear magnetic Resonance and nuclease sentivity assay; and the role of histones and other sperm specific proteins with sperm chromatin.

  2. Coherent Neutron Scattering and Collective Dynamics in the Protein, GFP

    PubMed Central

    Nickels, Jonathan D.; Perticaroli, Stefania; O’Neill, Hugh; Zhang, Qiu; Ehlers, Georg; Sokolov, Alexei P.

    2013-01-01

    Collective dynamics are considered to be one of the major properties of soft materials, including biological macromolecules. We present coherent neutron scattering studies of the low-frequency vibrations, the so-called boson peak, in fully deuterated green fluorescent protein (GFP). Our analysis revealed unexpectedly low coherence of the atomic motions in GFP. This result implies a low amount of in-phase collective motion of the secondary structural units contributing to the boson peak vibrations and fast conformational fluctuations on the picosecond timescale. These observations are in contrast to earlier studies of polymers and glass-forming systems, and suggest that random or out-of-phase motions of the β-strands contribute greater than two-thirds of the intensity to the low-frequency vibrational spectra of GFP. PMID:24209864

  3. The role of neutron scattering in molecular and cellular biology

    NASA Astrophysics Data System (ADS)

    Worcester, D. L.

    1982-09-01

    Neutron scattering measurements of biological macromolecules and materials have provided answers to numerous questions about molecular assemblies and arrangements. Studies of ribosomes, viruses, membranes, and other biological structures are reviewed, with emphasis on the importance of both deuterium labelling and contrast variation with H2O/D2O exchange. Although many studies of biological molecules have been made using contrast variation alone, it is the deuterium labelling experiments that have provided the most precise information and answers to major biological questions. This is largely the result of the low resolution of scattering data and the consequent rapid increase of information content that specific deuterium labelling provides. Procedures for specific deuterium labelling `in vivo' are described for recent work on myelin membranes together with basic aspects of such labelling useful for future research.

  4. Asymptotic neutron scattering laws for anomalously diffusing quantum particles.

    PubMed

    Kneller, Gerald R

    2016-07-28

    The paper deals with a model-free approach to the analysis of quasielastic neutron scattering intensities from anomalously diffusing quantum particles. All quantities are inferred from the asymptotic form of their time-dependent mean square displacements which grow ∝t(α), with 0 ≤ α < 2. Confined diffusion (α = 0) is here explicitly included. We discuss in particular the intermediate scattering function for long times and the Fourier spectrum of the velocity autocorrelation function for small frequencies. Quantum effects enter in both cases through the general symmetry properties of quantum time correlation functions. It is shown that the fractional diffusion constant can be expressed by a Green-Kubo type relation involving the real part of the velocity autocorrelation function. The theory is exact in the diffusive regime and at moderate momentum transfers. PMID:27475344

  5. Reveal protein dynamics by combining computer simulation and neutron scattering

    NASA Astrophysics Data System (ADS)

    Hong, Liang; Smith, Jeremy; CenterMolecular Biophysics Team

    2014-03-01

    Protein carries out most functions in living things on the earth through characteristic modulation of its three-dimensional structure over time. Understanding the microscopic nature of the protein internal motion and its connection to the function and structure of the biomolecule is a central topic in biophysics, and of great practical importance for drug design, study of diseases, and the development of renewable energy, etc. Under physiological conditions, protein exhibits a complex dynamics landscape, i.e., a variety of diffusive and conformational motions occur on similar time and length scales. This variety renders difficult the derivation of a simplified description of protein internal motions in terms of a small number of distinct, additive components. This difficulty is overcome by our work using a combined approach of Molecular Dynamics (MD) simulations and the Neutron Scattering experiments. Our approach enables distinct protein motions to be characterized separately, furnishing an in-depth understanding of the connection between protein structure, dynamics and function.

  6. Small angle neutron scattering studies of vesicle stability

    SciTech Connect

    Mang, J.T.; Hjelm, R.P.

    1997-10-01

    Small angle neutron scattering (SANS) was used to investigate the structure of mixed colloids of egg yolk phosphatidylcholine (EYPC) with the bile salt, cholylglycine (CG), in D{sub 2}O as a function of pressure (P) and temperature (T). At atmospheric pressure, the system forms an isotropic phase of mixed, single bilayer vesicles (SLV`s). Increasing the external hydrostatic pressure brought about significant changes in particle morphology. At T = 25 C, application of a pressure of 3.5 MPa resulted in the collapse of the SLV`s. Further increase of P, up to 51.8 MPa, resulted in a transition from a phase of ordered (stacked), collapsed vesicles to one of stacked, ribbon-like particles. A similar collapse of the vesicles was observed at higher temperature (T = 37 C) with increasing P, but at this temperature, no ribbon phase was found at the highest pressure explored.

  7. An inelastic neutron scattering study of dietary phenolic acids.

    PubMed

    Marques, M Paula M; Batista de Carvalho, Luís A E; Valero, Rosendo; Machado, Nelson F L; Parker, Stewart F

    2014-04-28

    The conformational preferences and hydrogen-bonding motifs of several potential chemopreventive hydroxycinnamic derivatives were determined by inelastic neutron scattering spectroscopy. The aim is to understand their recognized beneficial activity and establish reliable structure-activity relationships for these types of dietary phytochemicals. A series of phenolic acids with different hydroxyl/methoxyl ring substitution patterns were studied: trans-cinnamic, p-coumaric, m-coumaric, trans-caffeic and ferulic acids. Their INS spectra were completely assigned by theoretical calculations performed at the Density Functional Theory level, for the isolated molecule, dimeric centrosymmetric species and the solid (using plane-wave expansion approaches). Access to the low energy vibrational region of the spectra enabled the identification of particular modes associated with intermolecular hydrogen-bonding interactions, which are the determinants of the main conformational preferences and antioxidant capacity of these systems.

  8. A novel small-angle neutron scattering detector geometry.

    PubMed

    Kanaki, Kalliopi; Jackson, Andrew; Hall-Wilton, Richard; Piscitelli, Francesco; Kirstein, Oliver; Andersen, Ken H

    2013-08-01

    A novel 2π detector geometry for small-angle neutron scattering (SANS) applications is presented and its theoretical performance evaluated. Such a novel geometry is ideally suited for a SANS instrument at the European Spallation Source (ESS). Motivated by the low availability and high price of (3)He, the new concept utilizes gaseous detectors with (10)B as the neutron converter. The shape of the detector is inspired by an optimization process based on the properties of the conversion material. Advantages over the detector geometry traditionally used on SANS instruments are discussed. The angular and time resolutions of the proposed detector concept are shown to satisfy the requirements of the particular SANS instrument.

  9. A novel small-angle neutron scattering detector geometry

    PubMed Central

    Kanaki, Kalliopi; Jackson, Andrew; Hall-Wilton, Richard; Piscitelli, Francesco; Kirstein, Oliver; Andersen, Ken H.

    2013-01-01

    A novel 2π detector geometry for small-angle neutron scattering (SANS) applications is presented and its theoretical performance evaluated. Such a novel geometry is ideally suited for a SANS instrument at the European Spallation Source (ESS). Motivated by the low availability and high price of 3He, the new concept utilizes gaseous detectors with 10B as the neutron converter. The shape of the detector is inspired by an optimization process based on the properties of the conversion material. Advantages over the detector geometry traditionally used on SANS instruments are discussed. The angular and time resolutions of the proposed detector concept are shown to satisfy the requirements of the particular SANS instrument. PMID:24046504

  10. Small-angle neutron scattering from samples of expanded carbon

    SciTech Connect

    Bogdanov, S. G. Valiev, E. Z.; Dorofeev, Yu. A.; Pirogov, A. N.; Skryabin, Yu. N.; Makotchenko, V. G.; Nazarov, A. S.; Fedorov, V. E.

    2006-12-15

    The subatomic structure of expanded graphite has been investigated by small-angle neutron scattering. Samples were synthesized during quick thermal decomposition of intercalated compounds based on oxidized graphite. They had a low bulk density (up to 0.1 g/cm{sup 3}) and were characterized by considerable small-angle scattering. It has been established that majority of the volume of expanded graphite samples is occupied by participles with characteristic sizes in two ranges: from 6 to 8 nm and from 20 to 30 nm. Small particles have properties of a surface fractal with the dimension D{sub s} = 2.4-2.6, whereas the larger particles are mainly smooth and have the dimension D{sub s} = 2.0-2.1. The specific surface of the samples studied was determined from the small-angle scattering data.

  11. The MCLIB library: Monte Carlo simulation of neutron scattering instruments

    SciTech Connect

    Seeger, P.A.

    1995-09-01

    Monte Carlo is a method to integrate over a large number of variables. Random numbers are used to select a value for each variable, and the integrand is evaluated. The process is repeated a large number of times and the resulting values are averaged. For a neutron transport problem, first select a neutron from the source distribution, and project it through the instrument using either deterministic or probabilistic algorithms to describe its interaction whenever it hits something, and then (if it hits the detector) tally it in a histogram representing where and when it was detected. This is intended to simulate the process of running an actual experiment (but it is much slower). This report describes the philosophy and structure of MCLIB, a Fortran library of Monte Carlo subroutines which has been developed for design of neutron scattering instruments. A pair of programs (LQDGEOM and MC{_}RUN) which use the library are shown as an example.

  12. Quasielastic neutron scattering study of water confined in carbon nanopores

    SciTech Connect

    Mavila Chathoth, Suresh; Mamontov, Eugene; Kolesnikov, Alexander I; Gogotsi, Yury G.; Wesolowski, David J

    2011-01-01

    Microscopic dynamics of water confined in nanometer and sub-nanometer pores of carbide-derived carbon (CDC) were investigated using quasielastic neutron scattering (QENS). The temperature dependence of the average relaxation time, {tau}, exhibits super-Arrhenius behavior that could be described by Vogel-Fulcher-Tammann (VFT) law in the range from 250 K to 190 K; below this temperature, {tau} follows Arrhenius temperature dependence. The temperature of the dynamic crossover between the two regimes in water confined in the CDC pores is similar to that observed for water in hydrophobic confinement of the larger size, such as 14 {angstrom} ordered mesoporous carbon (CMK) and 16 {angstrom} double-wall carbon nanotubes. Thus, the dynamical behavior of water remains qualitatively unchanged even in the very small hydrophobic pores.

  13. Rhodopsin photoactivation dynamics revealed by quasi-elastic neutron scattering

    DOE PAGES

    Bhowmik, Debsindhu; Shrestha, Utsab; Perera, Suchithranga M.d.c.; Chawla, Udeep; Mamontov, Eugene; Brown, Michael F.; Chu, Xiang -Qiang

    2015-01-27

    Rhodopsin is a G-protein-coupled receptor (GPCR) responsible for vision under dim light conditions. During rhodopsin photoactivation, the chromophore retinal undergoes cis-trans isomerization, and subsequently dissociates from the protein yielding the opsin apoprotein [1]. What are the changes in protein dynamics that occur during the rhodopsin photoactivation process? Here, we studied the microscopic dynamics of the dark-state rhodopsin and the ligand-free opsin using quasi-elastic neutron scattering (QENS). The QENS technique tracks the individual hydrogen atom motions in the protein molecules, because the neutron scattering cross-section of hydrogen is much higher than other atoms [2-4]. We used protein (rhodopsin/opsin) samples with CHAPSmore » detergent hydrated with heavy water. The solvent signal is suppressed due to the heavy water, so that only the signals from proteins and detergents are detected. The activation of proteins is confirmed at low temperatures up to 300 K by the mean-square displacement (MSD) analysis. Our QENS experiments conducted at temperatures ranging from 220 K to 300 K clearly indicate that the protein dynamic behavior increases with temperature. The relaxation time for the ligand-bound protein rhodopsin was longer compared to opsin, which can be correlated with the photoactivation. Moreover, the protein dynamics are orders of magnitude slower than the accompanying CHAPS detergent, which forms a band around the protein molecule in the micelle. Unlike the protein, the CHAPS detergent manifests localized motions that are the same as in the bulk empty micelles. Furthermore QENS provides unique understanding of the key dynamics involved in the activation of the GPCR involved in the visual process.« less

  14. Inelastic neutron scattering from single crystal Zn under high pressure

    NASA Astrophysics Data System (ADS)

    Morgan, J. G.; von Dreele, R. B.; Wochner, P.; Shapiro, S. M.

    1996-07-01

    Inelastic neutron-scattering experiments have been performed for single crystals of Zn under pressures up to 8.8 GPa at 300 K. The phonon modes q/qmax=ξ=0.075 and ξ=0.10 were measured in the transverse acoustic branch Σ3, where q=0 corresponds with the elastic constant C44. The phonon energy showed a substantial hardening with increasing pressure. The experimental data below 6.8 GPa for ξ=0.075 yield a constant Grüneisen mode γi=-lnωi/lnV of 2.25 in good agreement with a previous calculation [H. Ledbetter, Phys. Status Solidi B 181, 81 (1994)]. Above 6.8 GPa, there is a very rapid increase of γi which is indicative of the presence of a giant Kohn anomaly. This rapid divergence at high pressure indicates that a phonon softening may occur at pressures higher than 8.8 GPa caused by the collapse of the giant Kohn anomaly via an electronic topological transition (ETT). In an earlier Mössbauer Zn study at 4 K [W. Potzel et al., Phys. Rev. Lett. 74, 1139 (1994)], a drastic drop of the Lamb-Mössbauer factor was observed at 6.6 GPa, which was interpreted as being due to phonon softening, indicating this ETT had occurred. This paper also compares the compressibility data for single crystal Zn and Zn powder using neutron scattering. The results were found to be similar to an earlier x-ray Zn powder experiment [O. Schulte et al., High Pressure Res. 6, 169 (1991)].

  15. Rhodopsin photoactivation dynamics revealed by quasi-elastic neutron scattering

    SciTech Connect

    Bhowmik, Debsindhu; Shrestha, Utsab; Perera, Suchithranga M.d.c.; Chawla, Udeep; Mamontov, Eugene; Brown, Michael F.; Chu, Xiang -Qiang

    2015-01-27

    Rhodopsin is a G-protein-coupled receptor (GPCR) responsible for vision under dim light conditions. During rhodopsin photoactivation, the chromophore retinal undergoes cis-trans isomerization, and subsequently dissociates from the protein yielding the opsin apoprotein [1]. What are the changes in protein dynamics that occur during the rhodopsin photoactivation process? Here, we studied the microscopic dynamics of the dark-state rhodopsin and the ligand-free opsin using quasi-elastic neutron scattering (QENS). The QENS technique tracks the individual hydrogen atom motions in the protein molecules, because the neutron scattering cross-section of hydrogen is much higher than other atoms [2-4]. We used protein (rhodopsin/opsin) samples with CHAPS detergent hydrated with heavy water. The solvent signal is suppressed due to the heavy water, so that only the signals from proteins and detergents are detected. The activation of proteins is confirmed at low temperatures up to 300 K by the mean-square displacement (MSD) analysis. Our QENS experiments conducted at temperatures ranging from 220 K to 300 K clearly indicate that the protein dynamic behavior increases with temperature. The relaxation time for the ligand-bound protein rhodopsin was longer compared to opsin, which can be correlated with the photoactivation. Moreover, the protein dynamics are orders of magnitude slower than the accompanying CHAPS detergent, which forms a band around the protein molecule in the micelle. Unlike the protein, the CHAPS detergent manifests localized motions that are the same as in the bulk empty micelles. Furthermore QENS provides unique understanding of the key dynamics involved in the activation of the GPCR involved in the visual process.

  16. Neutron Scattering Cross Section Measurements for 169Tm via the (n,n') Technique

    SciTech Connect

    Alimeti, Afrim; Kegel, Gunter H.R.; Egan, James J.; DeSimone, David J.; McKittrick, Thomas M.; Ji, Chuncheng; Tremblay, Steven E.; Roldan, Carlos; Chen Xudong; Kim, Don S.

    2005-05-24

    The neutron physics group at the University of Massachusetts Lowell (UML) has been involved in a program of scattering cross-section measurements for highly deformed nuclei such as 159Tb, 169Tm, 232Th, 235U, 238U, and 239Pu. Ko et al. have reported neutron inelastic scattering data from 169Tm for states above 100 keV via the (n,n'{gamma}) reaction at incident energies in the 0.2 MeV to 1.0 MeV range. In the present research, in which the time-of-flight method was employed, direct (n,n') measurements of neutrons scattered from 169Tm in the 0.2 to 1.0 MeV range were taken. It requires that our 5.5-MeV Van de Graaff accelerator be operated in the pulsed and bunched beam mode producing subnanosecond pulses at a 5-MHz repetition frequency. Neutrons are produced by the 7Li(p,n)7Be reaction using a thin metallic elemental lithium target.

  17. Practical applications of small-angle neutron scattering.

    PubMed

    Hollamby, Martin J

    2013-07-14

    Recent improvements in beam-line accessibility and technology have led to small-angle neutron scattering (SANS) becoming more frequently applied to materials problems. SANS has been used to study the assembly, dispersion, alignment and mixing of nanoscale condensed matter, as well as to characterise the internal structure of organic thin films, porous structures and inclusions within steel. Using time-resolved SANS, growth mechanisms in materials systems and soft matter phase transitions can also be explored. This review is intended for newcomers to SANS as well as experts. Therefore, the basic knowledge required for its use is first summarised. After this introduction, various examples are given of the types of soft and hard matter that have been studied by SANS. The information that can be extracted from the data is highlighted, alongside the methods used to obtain it. In addition to presenting the findings, explanations are provided on how the SANS measurements were optimised, such as the use of contrast variation to highlight specific parts of a structure. Emphasis is placed on the use of complementary techniques to improve data quality (e.g. using other scattering methods) and the accuracy of data analysis (e.g. using microscopy to separately determine shape and size). This is done with a view to providing guidance on how best to design and analyse future SANS measurements on materials not listed below. PMID:23552189

  18. Inelastic neutron scattering from damped collective vibrations of macromolecules

    NASA Astrophysics Data System (ADS)

    Kneller, Gerald R.

    2000-11-01

    The present article describes the theory of neutron scattering from harmonically vibrating molecules in the framework of classical Langevin and Smoluchowski dynamics. For both levels of description, the input quantities are a positive definite matrix of force constants and a positive definite friction matrix. Starting from the Fokker-Planck equation of the Ornstein-Uhlenbeck process, the intermediate scattering functions for coherent and incoherent scattering as well as related static correlation functions are derived. It is demonstrated that the Langevin description on a coarse-grained time scale is identical with the Smoluchowski description if friction dominates. Inelastic neutron spectra are discussed in terms of the coherent and incoherent dynamic structure factors and the vibrational density of states. It is shown that incorporating friction on the atomic level is not equivalent to broadening the lines of the corresponding normal mode spectrum. The theory is applicable to low frequency and large amplitude motions of macromolecules as proteins and DNA. Vibrations at higher frequencies can be treated as long as they can be described in the classical approximation.

  19. Neutron scattering and susceptibility measurements on single crystals of ?

    NASA Astrophysics Data System (ADS)

    Coad, S.; Lussier, J.-G.; McMorrow, D. F.; McK Paul, D.

    1996-08-01

    Single-crystal derivatives of the spin - Peierls (S - P) system, 0953-8984/8/34/014/img8, doped with Zn (0.5 to 2.4%) and Ni (1.7 to 6%) have been studied using SQUID magnetometry and neutron scattering. Our study shows that the impurities act to suppress the S - P state and produce a 3D Néel state at low temperatures. A phase diagram is constructed which shows that doping with either Zn (S = 0) or Ni (S = 1) leads to qualitatively similar results: the temperature at which the transition to the S - P state occurs decreases linearly with dopant concentration, whereas the Néel temperature, 0953-8984/8/34/014/img9, initially increases to a maximum at around 4% and then decreases for higher concentrations. These results are discussed with reference to models of defects in 1D spin chains and to earlier experimental work on this system. One difference between the Zn- and Ni-doped samples is that in the Néel state the 0953-8984/8/34/014/img10 moments in the former point along the c-axis, while in the latter they are along the a-axis.

  20. New Very Small Angle Neutron Scattering (VSANS) Instrument

    NASA Astrophysics Data System (ADS)

    Van Every, E.; Deyhim, A.; Kulesza, J.

    2016-09-01

    The design of a new Very Small Angle Neutron Scattering (VSANS) Instrument for use in National Institute of Standards And Technology (NIST) will be discussed. This instrument is similar to a shorter instrument we designed and delivered to ANSTO in Australia called the Bilby SANS instrument. The NIST VSANS and the ANSTO Bilby SANS instruments have very similar dimensions for length and diameter and have similar requirements for internal detector motion, top access port, walkway supports, and ports; however, the Bilby SANS instrument vacuum requirement was lower (7.5×10-5 Torr) and the entire (60,000 pound) vessel was required to move 1.5 meters on external rails with a repeatability of 100 um, which ADC achieved. The NIST VSANS length is 24 meter, internal diameter 2.3 meter with three internal carriages. The NIST VSANS instrument, which covers the usual SANS range will also allow configuration to cover the range between q ∼⃒ 10-4 A-1 to 10-3 A-1 with a sample beam current of (104 neutrons/s). The key requirements are a second position-sensitive detector system having a 1 mm pixel size and a longer sample-detector flight path of 20 m (i.e., a 40 m instrument).

  1. Dynamics of camphor sulphonic acid: a quasielastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Bée, M.; Djurado, D.; Combet, J.; Gonzalez, M. A.

    2002-03-01

    Molecular motions in mono-hydrated racemic camphor sulphonic acid (±)-10-C 10H 16O 4S --H 3O + which is abbreviated as (CSA-H 2O) were investigated using incoherent neutron scattering techniques. Analysis of the intensity of the purely elastic scattering over a wide temperature range (4-340 K) carried out with a high-resolution backscattering spectrometer revealed the onset of molecular motions at ca. 100 K which could be observed on the 10 -10 s time-scale up to T=180 K. These motions were identified as 120° jumps of the methyl groups. Quasielastic measurements using both the backscattering and the time-of-flight techniques enabled to study this movement from 150 to 340 K. The corresponding characteristic time was found to follow an Arrhenius law with an activation energy ΔH=12.0±0.2 kJ mol -1. All the methyl groups appear as dynamically equivalent. That result is at contrast with earlier studies on conducting polymers where CSA was introduced as a counter-ion and for which the intermolecular effects were found to strongly influence the dynamics. Inspection of the low frequency part of the vibrational spectrum evidences deformations of the C-C-S angle and rotational oscillations of the hydration molecules.

  2. Phonon dynamics and inelastic neutron scattering of sodium niobate

    NASA Astrophysics Data System (ADS)

    Mishra, S. K.; Gupta, M. K.; Mittal, R.; Zbiri, M.; Rols, S.; Schober, H.; Chaplot, S. L.

    2014-05-01

    Sodium niobate (NaNbO3) exhibits an extremely complex sequence of structural phase transitions in the perovskite family and therefore provides an excellent model system for understanding the mechanism of structural phase transitions. We report temperature dependence of inelastic neutron scattering measurements of phonon densities of states in sodium niobate. The measurements are carried out in various crystallographic phases of this material at various temperatures from 300 to 1048 K. The phonon spectra exhibit peaks centered on 19, 37, 51, 70, and 105 meV. Interestingly, the peak near 70 meV shifts significantly towards lower energy with increasing temperature, while the other peaks do not exhibit any appreciable shift. The phonon spectra at 783 K show prominent change and become more diffusive as compared to those at 303 K. In order to better analyze these features, we have performed first-principles lattice dynamics calculations based on the density functional theory. The computed phonon density of states is found to be in good agreement with the experimental data. Based on our calculation we are able to assign the characteristic Raman modes in the antiferroelectric phase, which are due to the folding of the T (ω = 95 cm-1) and Δ (ω = 129 cm-1) points of the cubic Brillouin zone, to the A1g symmetry.

  3. Microvolt and millivolt molecular tunnelling spectroscopy by neutron scattering

    NASA Astrophysics Data System (ADS)

    White, J. W.

    Recent improvements in the energy resolution of incoherent inelastic neutron scattering spectroscopy allow spectra in the region 0.5 μeV (micro electron volts) [0.004 cm -1] to 50 meV (milli electron volts) [400 cm -1] to be measured with a resolution batter than 10% = ΔE/E. In this range tunnelling splittings of the librational grounds fates of molecules in molecular crystals, adsorbed on surfaces and intercalated in layer structures have been observed and provide a sensitive test of models for the rotational potential. The spectra for the CH 3, group in solid CH 3-CC-CC-CH 3; CH 4 adsorbed on graphite and H 2 intercalated in C 24C s are taken as examples. Two quite different types of temperature dependence for the tunnelling splittings are seen as well as temperature dependent line widths. As yet there is no satisfactory theoretical model to explain the phenomena which are related to effects seen in low temperature proton transfer kinetics.

  4. Magnetic small-angle neutron scattering of bulk ferromagnets.

    PubMed

    Michels, Andreas

    2014-09-24

    We summarize recent theoretical and experimental work in the field of magnetic small-angle neutron scattering (SANS) of bulk ferromagnets. The response of the magnetization to spatially inhomogeneous magnetic anisotropy and magnetostatic stray fields is computed using linearized micromagnetic theory, and the ensuing spin-misalignment SANS is deduced. Analysis of experimental magnetic-field-dependent SANS data of various nanocrystalline ferromagnets corroborates the usefulness of the approach, which provides important quantitative information on the magnetic-interaction parameters such as the exchange-stiffness constant, the mean magnetic anisotropy field, and the mean magnetostatic field due to jumps ΔM of the magnetization at internal interfaces. Besides the value of the applied magnetic field, it turns out to be the ratio of the magnetic anisotropy field Hp to ΔM, which determines the properties of the magnetic SANS cross-section of bulk ferromagnets; specifically, the angular anisotropy on a two-dimensional detector, the asymptotic power-law exponent, and the characteristic decay length of spin-misalignment fluctuations. For the two most often employed scattering geometries where the externally applied magnetic field H0 is either perpendicular or parallel to the wave vector k0 of the incoming neutron beam, we provide a compilation of the various unpolarized, half-polarized (SANSPOL), and uniaxial fully-polarized (POLARIS) SANS cross-sections of magnetic materials. PMID:25180625

  5. Ultra-small-angle neutron scattering with azimuthal asymmetry

    PubMed Central

    Gu, X.; Mildner, D. F. R.

    2016-01-01

    Small-angle neutron scattering (SANS) measurements from thin sections of rock samples such as shales demand as great a scattering vector range as possible because the pores cover a wide range of sizes. The limitation of the scattering vector range for pinhole SANS requires slit-smeared ultra-SANS (USANS) measurements that need to be converted to pinhole geometry. The desmearing algorithm is only successful for azimuthally symmetric data. Scattering from samples cut parallel to the plane of bedding is symmetric, exhibiting circular contours on a two-dimensional detector. Samples cut perpendicular to the bedding show elliptically dependent contours with the long axis corresponding to the normal to the bedding plane. A method is given for converting such asymmetric data collected on a double-crystal diffractometer for concatenation with the usual pinhole-geometry SANS data. The aspect ratio from the SANS data is used to modify the slit-smeared USANS data to produce quasi-symmetric contours. Rotation of the sample about the incident beam may result in symmetric data but cannot extract the same information as obtained from pinhole geometry. PMID:27275140

  6. Neutron scattering studies on URu2Si2

    NASA Astrophysics Data System (ADS)

    Bourdarot, Frederic; Raymond, Stephane; Regnault, Louis-Pierre

    2014-11-01

    This paper aims to review some of the neutron scattering studies performed on URu2Si2 in Grenoble. This compound has been studied for a quarter of century because of a so-called hidden-order ground state visible by most of the bulk experiments but almost invisible by microscopic probes like neutrons, muons NMR or X-ray. We stress on some aspects that were not addressed previously. Firstly, the comparison of the cell parameters in the 1-2-2 systems seems to point that the magnetic properties of URu2Si2 are leading by an U4+ electronic state. Secondly, a compilation of the different studies of the tiny antiferromagnetic moment indicates that the tiny antiferromagnetic moment has a constant value which may indicate that it is not necessarily extrinsic. We also present the last development on the magnetic form factor measurement in which the magnetic density rotates when entering in the hidden-order state. To end, the thermal dependence of the two most intense magnetic excitations at Q0 = (1,0,0) and Q1 = (0.6,0,0) seems to indicate two different origins or processes for these excitations.

  7. Modeling neutron scattering in disperse, nonuniformly labeled commercial polyolefins

    NASA Astrophysics Data System (ADS)

    Habersberger, Brian; Hart, Kyle; Gillespie, David; Huang, Tianzi

    In spite of their chemically simple monomer elements, understanding of many structural, thermodynamic, and other aspects of polyolefins has remained elusive. Scattering studies on polyolefins are challenged by their nearly identical density in the melt, requiring the use of deuterium-labeling to provide contrast for small-angle neutron scattering (SANS). Until recently, labeling of commercial polyolefins has been prohibitively costly, leading SANS investigations on polyolefins to focus on non-disperse model systems. Commercial polyolefins often have broad molecular weight and composition distributions, and such dispersity plays an important role in their rheology, crystallization, and mechanical properties. Recent reports have described facile hydrogen-deuterium exchange reactions that preserve the chain architecture of polyolefins. However, such exchange is not uniformly distributed across the chain population. Here, we report a generalized application of the Random Phase Approximation prediction for SANS from homogeneous polymer blends to account for such dispersity. A Monte-Carlo method is used to calculate the deuterium distribution that corresponds to SANS measurements. These methods provide powerful tools for probing the structure of disperse polymer architectures.

  8. 2009 International Conference on Neutron Scattering (ICNS 2009)

    SciTech Connect

    Gopal Rao, PhD; Gillespie, Donna

    2010-08-05

    The ICNS provides a focal point for the worldwide neutron user community to strengthen ties within this diverse group, while at the same time promoting neutron research among colleagues in related disciplines identified as would-be neutron users. The International Conference on Neutron Scattering thus serves a dual role as an international user meeting and a scientific meeting. As a venue for scientific exchange, the ICNS showcases recent results and provides forums for scientific discussion of neutron research in diverse fields such as hard and soft condensed matter, liquids, biology, magnetism, engineering materials, chemical spectroscopy, crystal structure, and elementary excitations, fundamental physics and development of neutron instrumentation through a combination of invited talks, contributed talks and poster sessions. Each of the major national neutron facilities (NIST, LANSCE, ANL, HFIR and SNS), along with their international counterparts, has an opportunity to exchange information with each other and to update users, and potential users, of their facility. This is also an appropriate forum for users to raise issues that relate to the facilities.

  9. The bound coherent neutron scattering lengths of the oxygen isotopes

    NASA Astrophysics Data System (ADS)

    Fischer, Henry E.; Simonson, J. Mike; Neuefeind, Jörg C.; Lemmel, Hartmut; Rauch, Helmut; Zeidler, Anita; Salmon, Philip S.

    2012-12-01

    The technique of neutron interferometry was used to measure the bound coherent neutron scattering length bcoh of the oxygen isotopes 17O and 18O. From the measured difference in optical path between two water samples, either H217O or H218O versus H2natO, where nat denotes the natural isotopic composition, we obtain bcoh,17O = 5.867(4) fm and bcoh,18O = 6.009(5) fm, based on the accurately known value of bcoh,natO = 5.805(4) fm which is equal to bcoh,16O within the experimental uncertainty. Our results for bcoh,17O and bcoh,18O differ appreciably from the standard tabulated values of 5.6(5) fm and 5.84(7) fm, respectively. In particular, our measured scattering-length contrast of 0.204(3) fm between 18O and natO is nearly a factor of 6 greater than the tabulated value, which renders feasible neutron diffraction experiments using 18O isotope substitution and thereby offers new possibilities for measuring the partial structure factors of oxygen-containing compounds, such as water.

  10. Small Angle Neutron Scattering of Solutions of Arborescent Graft Polymers

    NASA Astrophysics Data System (ADS)

    Choi, Sangwook; Briber, R. M.; Bauer, B. J.; Topp, Andreas; Gauthier, Mario

    1998-03-01

    Arborescent graft polymers are branched macromolecules resulting from successive cycles of chloromethylation and anionic grafting reactions. Small angle neutron scattering (SANS) was used to measure the size and shape of arborescent graft polymers in solution. Guinier plots were used to analyze the data at small q. The radius of gyration of arborescent graft polymers was found to be almost independent of temperature as the solution was cooled towards the phase separation temperature. The optical cloud point temperature was found to be 15 ^0C. At the phase separation temperature two peaks were observed in the I versus q SANS data. The first peak is due to the interference between molecules while the second peak comes from the single particle form factor. The value of q at the peak from the form factor was almost constant as temperature was changed from 40 ^0C to 20 ^0C. The peak position shifted to higher q at the phase separation temperature. This indicates that the size of molecules decreased as the molecules began to aggregate below the phase separation temperature. The value of A2 for arborescent graft polymers was found to be independent of temperature and close to zero.

  11. Characterization of photosynthetic supramolecular assemblies using small angle neutron scattering

    SciTech Connect

    Tiede, D.M.; Marone, P.; Wagner, A.M.; Thiyagarajan, P.

    1995-12-31

    We are using small angle neutron scattering (SANS) to resolve structural features of supramolecular assemblies of photosynthetic proteins in liquid and frozen solutions. SANS resolves the size, shape, and structural homogeneity of macromolecular assemblies in samples identical to those used for spectroscopic assays of photosynthetic function. Likely molecular structures of the supramolecular assemblies can be identified by comparing experimental scattering data with scattering profiles calculated for model supramolecular assemblies built from crystal structures of the individual proteins. SANS studies of the Rhodobacter sphaeroides reaction center, RC, presented here, show that the detergent solubilized RC exists in a variety of monomeric and aggregation states. The distribution between monomer and aggregate was found to depend strongly upon detergent, temperature and nature of additives, such as ethylene glycol used for low temperature spectroscopy and polyethylene glycol used for crystallization. Likely aggregate structures are being identified by fitting the experimental scattering profiles with those calculated for model aggregates built-up using the RC crystal structure. This work establishes the foundation for using SANS to identify intermediates in the RC crystallization pathways, and for determining likely structures of complexes formed between the RC and its physiological reaction partners, cytochrome c, and the LHI antenna complex.

  12. The bound coherent neutron scattering length of the oxygen isotopes

    SciTech Connect

    Fischer, Henry E; Simonson, J Michael {Mike}; Neuefeind, Joerg C; Lemmel, Hartmut; Rauch, Helmut; Zeidler, Anita; Salmon, Phil

    2012-01-01

    The technique of neutron interferometry was used to measure the bound coherent neutron scattering length bcoh of the oxygen isotopes 17O and 18O. From the measured difference in optical path between two water samples, either H2 17O or H2 18O versus H2 natO, where nat denotes the natural isotopic composition, we obtain bcoh , 17O = 5.867(4) fm and bcoh , 18O = 6.009(5) fm, based on the accurately known value of bcoh , natO = 5.805(4) fm which is equal to bcoh , 16O within the experimental uncertainty. Our results for bcoh , 17O and bcoh , 18O differ appreciably from the standard tabulated values of 5.6(5) fm and 5.84(7) fm, respectively. In particular, our measured scattering length contrast of 0.204(3) fm between 18O and natO is nearly a factor of 6 greater than the tabulated value, which renders feasible neutron diffraction experiments using 18O isotope substitution and thereby offers new possibilites for measuring the partial structure factors of oxygen-containing compounds, such as water.

  13. Physical characteristics of human transferrin from small angle neutron scattering.

    PubMed Central

    Martel, P; Kim, S M; Powell, B M

    1980-01-01

    The technique of small angle neutron scattering has been used to determine the molecular shape, the volume, and the molecular weight of pooled human transferrin in an aqueous solution isotonic with blood. Analysis of the measurements assuming a spheroidal molecular shape indicates that an oblate spheroid with semi-axes of length 46.6 +/- 1.4, 46.6 +/- 1.4 and 15.8 +/- 3.8 A, and a molecular volume of (144 +/- 45) X 10(3) A3 is the best simple approximation to the shape of the transferrin molecule. The radius of gyration, Rg, determined from a Guinier plot is 30.25 +/- 0.49 A, in agreement with Rg calculated for the oblate spheroidal shape. The molecular weight is determined to be (75 +/- 5) X 10(3). The shape-independent molecular volume is found to be (98 +/- 10) X 10(3) A3. The difference in the two volumes suggests that transferrin is not a uniform spheroid but may have a more complex shape. PMID:7260293

  14. Amorphous polymorphis in ice investigated by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Schober, H.; Koza, M.; Tölle, A.; Fujara, F.; Angell, C. A.; Böhmer, R.

    High-density I lda and low-density I lda amorphous have been investigated by inelastic neutron scattering (INS) with emphasis on the energy window from 0.5 to 20 meV. At variance with earlier measurements the spectra in the I lda phase show a simple ω2 behaviour in the acoustic region and the temperature dependence is found to be harmonic. I lda converts with a strongly temperature-dependent rate towards I lda ice. We have investigated in detail the time evolution of both the static and dynamic response functions at several temperatures. Elastic small-angle signals indicate the presence of strong heterogeneties at the early stages of the conversion process. At least two different time scales are present in the transition. The structural changes are reflected in the frequency distribution. The first peak in the phonon density-of-states softens appreciably when going from I lda to I lda. In the acoustic region there is evidence that I lda is softer than both I lda and crystalline cubic ice I c. No signs of a fast ps process related to melting can be detected in the dynamics.

  15. Opportunities in Inelastic Neutron Scattering at Oak Ridge National Laboratory

    NASA Astrophysics Data System (ADS)

    Granroth, Garrett E.

    2007-11-01

    The Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) are the two world class neutron scattering user facilities located at Oak Ridge National Laboratory. Inelastic scattering instruments designed to optimally utilize their source are either in, or will soon enter, the user program. The HFIR has three thermal and plans for two cold, neutron triple axis spectrometers in the user program. These instruments examine localized regions of Q and φ space with tunable resolution. The spectrometers at the SNS cover broad ranges of Q and φ space. The BASIS instrument, in the user program, uses near backscattering analyzer crystals to provide 3μeV φ resolution. The ARCS thermal to epithermal neutron spectrometer is in commissioning and the Cold Neutron Chopper Spectrometer will enter commissioning soon. These instruments provide moderate, tunable resolution, and detector coverage out to 140^o. The SEQUOIA spectrometer, complete in 2008, is the fine resolution complement of ARCS. The finest resolution is provided by the Spin-Echo spectrometer; complete in 2009. The HYSPEC spectrometer, available in 2011, will provide polarized capabilities and optimized flux for neutrons of thermal energies. Finally, the Vision chemical spectrometer will use crystal analyzers to access φ in the epithermal range. These instruments, along with representative science to be performed on each, will be presented.

  16. Practical applications of small-angle neutron scattering.

    PubMed

    Hollamby, Martin J

    2013-07-14

    Recent improvements in beam-line accessibility and technology have led to small-angle neutron scattering (SANS) becoming more frequently applied to materials problems. SANS has been used to study the assembly, dispersion, alignment and mixing of nanoscale condensed matter, as well as to characterise the internal structure of organic thin films, porous structures and inclusions within steel. Using time-resolved SANS, growth mechanisms in materials systems and soft matter phase transitions can also be explored. This review is intended for newcomers to SANS as well as experts. Therefore, the basic knowledge required for its use is first summarised. After this introduction, various examples are given of the types of soft and hard matter that have been studied by SANS. The information that can be extracted from the data is highlighted, alongside the methods used to obtain it. In addition to presenting the findings, explanations are provided on how the SANS measurements were optimised, such as the use of contrast variation to highlight specific parts of a structure. Emphasis is placed on the use of complementary techniques to improve data quality (e.g. using other scattering methods) and the accuracy of data analysis (e.g. using microscopy to separately determine shape and size). This is done with a view to providing guidance on how best to design and analyse future SANS measurements on materials not listed below.

  17. Neutron scattering and diffraction instrument for structural study on biology in Japan

    SciTech Connect

    Niimura, Nobuo

    1994-12-31

    Neutron scattering and diffraction instruments in Japan which can be used for structural studies in biology are briefly introduced. Main specifications and general layouts of the instruments are shown.

  18. Small-angle neutron scattering of nanocrystalline terbium with random paramagnetic susceptibility.

    PubMed

    Balaji, G; Ghosh, S; Döbrich, F; Eckerlebe, H; Weissmüller, J

    2008-06-01

    We report magnetic small-angle neutron scattering (SANS) data for the nanocrystalline rare earth metal Terbium in its paramagnetic state. Whereas critical scattering dominates at large momentum transfer, q, the (magnetic-) field response of the scattering at small q arises from the spatial nonuniformity of the paramagnetic susceptibility tensor. The finding of an interrelation between SANS and the susceptibility suggests a way for characterizing the nonuniform magnetic interactions in hard magnets by neutron scattering. PMID:18643454

  19. Present status and plans for upgrading the Lujan neutron scattering center

    SciTech Connect

    Rhyne, James J

    2010-01-01

    The Lujan Center, part of the LANSCE accelerator complex at Los Alamos National Laboratory, operates a comprehensive neutron scattering facility for the U.S. Department of Energy that serves approximately 300 users per year. This paper will discuss the current instruments and status of the facility and also focus on the plans for a major upgrade of the Center including new instruments and enhancements to specific existing instruments. The instrument suite currently includes two reflectometers (one with full polarization), an engineering diffraction machine, a diffractometer specialized to pair-distribution analysis, 2 general purpose powder diffractometers, and 2 inelastic spectrometers. To complement these spectrometers, a full range of pressure, temperature, and magnetic field sample environments is available for users. As part of the planning for a forthcoming enhancement of Lujan Center, a series of workshops have been held over the past year to encourage user input to the design for new instruments as well as major upgrades of existing machines. Many of the planned facilities are designed to take advantage of the Lujan Center 20 Hz pulse repetition rate and cold source moderators, both of which are beneficial for high-resolution instruments using long neutron wavelengths.

  20. Using Java to visualize and manipulate large arrays of neutron scattering data

    SciTech Connect

    Mikkelson, D.; Worlton, T.; Chatterjee, A.; Hammonds, J.; Chen, D.

    2000-02-02

    The Intense Pulsed Neutron Source at Argonne National Laboratory is a world class pulsed neutron source with thirteen instruments designed to characterize materials using time-of-flight neutron scattering techniques. For each instrument, a collimated pulse of neutrons is directed to a material sample. The neutrons are scattered by the sample and detected by arrays of detectors. The type, number and arrangement of detectors vary widely from instrument to instrument, depending on which properties of materials are being studied. In all cases, the faster, higher energy neutrons reach the detectors sooner than the lower energy neutrons. This produces a time-of-flight spectrum at each detector element. The time-of-flight spectrum produced by each detector element records the scattering intensity at hundreds to thousands of discrete time intervals. Since there are typically between two hundred and ten thousand distinct detector elements, a single set of raw data can include millions of points. Often many such datasets are collected for a single sample to determine the effect of different conditions on the microscopic structure and dynamics of the sample. In this project, Java was used to construct a portable highly interactive system for viewing and operating on large collections of time-of-flight spectra. Java performed surprisingly well in handling large amounts of data quickly was fast enough even with standard PC hardware. Although Java may not be the choice at this time for applications where computational efficiency is the primary refinement, any disadvantages in this case were outweighed by the advantages of a clean object oriented language with a portable set of GUI components. The authors anticipate that Java will prove useful for scientific computing and data visualization in situations where portability, case of use and effective use of software development manpower are critical.

  1. Hierarchical Pore Morphology of Cretaceous Shale: A Small-Angle Neutron Scattering and Ultrasmall-Angle Neutron Scattering Study

    SciTech Connect

    Bahadur, J.; Melnichenko, Y. B.; Mastalerz, Maria; Furmann, Agnieszka; Clarkson, Chris R.

    2014-09-25

    Shale reservoirs are becoming an increasingly important source of oil and natural gas supply and a potential candidate for CO2 sequestration. Understanding the pore morphology in shale may provide clues to making gas extraction more efficient and cost-effective. The porosity of Cretaceous shale samples from Alberta, Canada, collected from different depths with varying mineralogical compositions, has been investigated by small- and ultrasmall-angle neutron scattering. Moreover these samples come from the Second White Specks and Belle Fourche formations, and their organic matter content ranges between 2 and 3%. The scattering length density of the shale specimens has been estimated using the chemical composition of the different mineral components. Scattering experiments reveal the presence of fractal and non-fractal pores. It has been shown that the porosity and specific surface area are dominated by the contribution from meso- and micropores. The fraction of closed porosity has been calculated by comparing the porosities estimated by He pycnometry and scattering techniques. There is no correlation between total porosity and mineral components, a strong correlation has been observed between closed porosity and major mineral components in the studied specimens.

  2. Hierarchical Pore Morphology of Cretaceous Shale: A Small-Angle Neutron Scattering and Ultrasmall-Angle Neutron Scattering Study

    DOE PAGES

    Bahadur, J.; Melnichenko, Y. B.; Mastalerz, Maria; Furmann, Agnieszka; Clarkson, Chris R.

    2014-09-25

    Shale reservoirs are becoming an increasingly important source of oil and natural gas supply and a potential candidate for CO2 sequestration. Understanding the pore morphology in shale may provide clues to making gas extraction more efficient and cost-effective. The porosity of Cretaceous shale samples from Alberta, Canada, collected from different depths with varying mineralogical compositions, has been investigated by small- and ultrasmall-angle neutron scattering. Moreover these samples come from the Second White Specks and Belle Fourche formations, and their organic matter content ranges between 2 and 3%. The scattering length density of the shale specimens has been estimated using themore » chemical composition of the different mineral components. Scattering experiments reveal the presence of fractal and non-fractal pores. It has been shown that the porosity and specific surface area are dominated by the contribution from meso- and micropores. The fraction of closed porosity has been calculated by comparing the porosities estimated by He pycnometry and scattering techniques. There is no correlation between total porosity and mineral components, a strong correlation has been observed between closed porosity and major mineral components in the studied specimens.« less

  3. Neutron Scattering Techniques in the Study of Phase Transitions.

    NASA Astrophysics Data System (ADS)

    Rogge, Ronald Benjamin

    The properties of thermal neutrons make them particularly adept for studies of condensed matter materials and the study of phase transitions in condensed matter systems. A variety of neutron scattering techniques have been employed to study the phase transitions in Cu_3Au and CsCoBr_3, which are representatives of the two principle types of phase transitions. The binary alloy Cu_3Au undergoes a first order phase transition from its low temperature ordered phase in which the atoms preferentially occupy the sites of a simple cubic lattice, to its high temperature disordered phase at 667 +/- 3K. Although a well studied system, the results reported in this thesis shall demonstrate that there is still much that can be learned from Cu_3Au. Within the context of the Landau theory of phase transitions, there exists, in addition to the order-disorder temperature, T_{c}, upper and lower spinodal temperatures, T_{su} and T_{sl}. These mark the first temperatures upon approaching the phase transition from above and below respectively, at which metastable droplets of the second phase can fluctuate out of the first phase. Until recently, there has however been little physical evidence supporting the existence of the spinodal temperatures. Elastic and inelastic neutron scattering measurements have been performed over an extended temperature range with an emphasis on temperatures near T_{c}. The lattice constant data, order-parameter data and phonon data provided by these measurements all indicate that there are two temperature regimes just below T_{c} with a crossover between these regimes in the range of T_{c}-35K to T _{c}-25K. This crossover temperature is interpreted as the lower spinodal temperature of Cu _3Au. CsCoBr_3 is believed to pass through at least two and possibly three magnetic phase transitions. The highest temperature transition is a second -order phase transition at approximately T_ {rm N1} = 28.3 +/- 0.1K. in the high temperature paramagnetic phase, the

  4. Dynamics of water in prussian blue analogues: Neutron scattering study

    SciTech Connect

    Sharma, V. K.; Mitra, S.; Thakur, N.; Yusuf, S. M.; Mukhopadhyay, R.; Juranyi, Fanni

    2014-07-21

    Dynamics of crystal water in Prussian blue (PB), Fe(III){sub 4}[Fe(II)(CN){sub 6}]{sub 3}.14H{sub 2}O and its analogue Prussian green (PG), ferriferricynaide, Fe(III){sub 4}[Fe(III)(CN){sub 6}]{sub 4}.16H{sub 2}O have been investigated using Quasielastic Neutron Scattering (QENS) technique. PB and its analogue compounds are important materials for their various interesting multifunctional properties. It is known that crystal water plays a crucial role towards the multifunctional properties of Prussian blue analogue compounds. Three structurally distinguishable water molecules: (i) coordinated water molecules at empty nitrogen sites, (ii) non-coordinated water molecules in the spherical cavities, and (iii) at interstitial sites exist in PB. Here spherical cavities are created due to the vacant sites of Fe(CN){sub 6} units. However, PG does not have any such vacant N or Fe(CN){sub 6} units, and only one kind of water molecules, exists only at interstitial sites. QENS experiments have been carried out on both the compounds in the temperature range of 260–360 K to elucidate the dynamical behavior of different kinds of water molecules. Dynamics is found to be much more pronounced in case of PB, compared to PG. A detailed data analysis showed that localized translational diffusion model could describe the observed data for both PB and PG systems. The average diffusion coefficient is found to be much larger in the PB than PG. The obtained domain of dynamics is found to be consistent with the geometry of the structure of the two systems. Combining the data of the two systems, a quantitative estimate of the dynamics, corresponding to the water molecules at different locations is made.

  5. Elastic Scattering Spectroscopy (ESS): an Instrument-Concept for Dynamics of Complex (Bio-) Systems From Elastic Neutron Scattering

    PubMed Central

    Benedetto, Antonio; Kearley, Gordon J.

    2016-01-01

    A new type of neutron-scattering spectroscopy is presented that is designed specifically to measure dynamics in bio-systems that are difficult to obtain in any other way. The temporal information is largely model-free and is analogous to relaxation processes measured with dielectric spectroscopy, but provides additional spacial and geometric aspects of the underlying dynamics. Numerical simulations of the basic instrument design show the neutron beam can be highly focussed, giving efficiency gains that enable the use of small samples. Although we concentrate on continuous neutron sources, the extension to pulsed neutron sources is proposed, both requiring minimal data-treatment and being broadly analogous with dielectric spectroscopy, they will open the study of dynamics to new areas of biophysics. PMID:27703184

  6. Elastic Scattering Spectroscopy (ESS): an Instrument-Concept for Dynamics of Complex (Bio-) Systems From Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Benedetto, Antonio; Kearley, Gordon J.

    2016-10-01

    A new type of neutron-scattering spectroscopy is presented that is designed specifically to measure dynamics in bio-systems that are difficult to obtain in any other way. The temporal information is largely model-free and is analogous to relaxation processes measured with dielectric spectroscopy, but provides additional spacial and geometric aspects of the underlying dynamics. Numerical simulations of the basic instrument design show the neutron beam can be highly focussed, giving efficiency gains that enable the use of small samples. Although we concentrate on continuous neutron sources, the extension to pulsed neutron sources is proposed, both requiring minimal data-treatment and being broadly analogous with dielectric spectroscopy, they will open the study of dynamics to new areas of biophysics.

  7. Proceedings of a workshop on methods for neutron scattering instrumentation design

    SciTech Connect

    Hjelm, R.P.

    1997-09-01

    The future of neutron and x-ray scattering instrument development and international cooperation was the focus of the workshop. The international gathering of about 50 participants representing 15 national facilities, universities and corporations featured oral presentations, posters, discussions and demonstrations. Participants looked at a number of issues concerning neutron scattering instruments and the tools used in instrument design. Objectives included: (1) determining the needs of the neutron scattering community in instrument design computer code and information sharing to aid future instrument development, (2) providing for a means of training scientists in neutron scattering and neutron instrument techniques, and (3) facilitating the involvement of other scientists in determining the characteristics of new instruments that meet future scientific objectives, and (4) fostering international cooperation in meeting these needs. The scope of the meeting included: (1) a review of x-ray scattering instrument design tools, (2) a look at the present status of neutron scattering instrument design tools and models of neutron optical elements, and (3) discussions of the present and future needs of the neutron scattering community. Selected papers were abstracted separately for inclusion to the Energy Science and Technology Database.

  8. STUDY MAGNETIC EXCITATIONS IN DOPED TRANSITION METAL OXIDES USING INELASTIC NEUTRON SCATTERING

    SciTech Connect

    Dai, Pengcheng

    2014-02-18

    Understanding the interplay between magnetism and superconductivity continues to be a “hot” topic in modern condensed matter physics. The discovery of high-temperature superconductivity in iron-based materials in 2008 provided an unique opportunity to compare and contrast these materials with traditional high-Tc copper oxide superconductors. Neutron scattering plays an important role in determining the dynamical spin properties in these materials. This proposal is a continuation of previous DOE supported proposal. This report summarizes the final progress we have made over from May 2005 till Aug. 2013. Overall, we continue to carry out extensive neutron scattering experiments on Fe-based materials, focusing on understanding their magnetic properties. In addition, we have established a materials laboratory at UT that has allowed us to grow these superconductors. Because neutron scattering typically demands a large amount of samples, by growing these materials in our own laboratory, we can now pursuit neutron scattering experiments over the entire electronic phase diagram, focusing on regions of interests. The material synthesis laboratory at UT was established entirely with the support of DOE funding. This not only allowed us to carry out neutron scattering experiments, but also permit us to provide samples to other US/International collaborators for studying these materials.

  9. In vivo deuteration strategies for neutron scattering analysis of bacterial polyhydroxyoctanoate.

    PubMed

    Russell, Robert A; Holden, Peter J; Wilde, Karyn L; Garvey, Christopher J; Hammerton, Kerie M; Foster, L John R

    2008-06-01

    The cultivation of microorganisms on deuterated substrates has allowed us to control deuterium incorporation into biopolymer systems which is important for characterisation using neutron scattering techniques. Bacterial polyhydroxyoctanoate (PHO) is a polyester formed within inclusions inside bacterial cells and was deuterated in vivo under various conditions to characterise the formation of these inclusions by neutron scattering. Manipulation of deuterated media during microbial growth and PHO production phases resulted in polymer with partial or complete substitution of hydrogen by deuterium, as shown by gas chromatography. Sequential feeding of hydrogenated and deuterated forms of the same precursor was used to demonstrate that neutron scattering analysis could be used to differentiate between chemically similar phases in these polymer inclusions. PMID:18481053

  10. Proton dynamics in oxides: insight into the mechanics of proton conduction from quasielastic neutron scattering.

    PubMed

    Karlsson, Maths

    2015-01-01

    This article is concerned with the use of quasielastic neutron scattering as a technique for investigation of the dynamical properties of proton conducting oxides. Currently, the main interest in these materials comes from their promise as electrolytes in future electrochemical devices and particularly through their use as electrolytes in next-generation, intermediate-temperature, fuel cells. However, the realization of such devices depends critically on the development of new, more highly proton conducting oxides. Such a development depends on increasing the current understanding of proton conduction in oxides and for this purpose quasielastic neutron scattering is an important mean. The aim of this article is to introduce the non-specialist reader to the basic principles of quasielastic neutron scattering, its advantages and disadvantages, to summarize the work that has been done on proton conducting oxides using this technique, as well as to discuss future opportunities within this field of research.

  11. Theory for Neutron Scattering from Polymers in Tubes: Lozenges, Dangling Ends and Retraction

    NASA Astrophysics Data System (ADS)

    Read, D. J.; McLeish, T. C. B.

    1997-03-01

    We present a consistent explanation for the 'lozenge' shapes in contour plots of the two-dimensional neutron scattering intensity from stretched polymer networks. By explicitly averaging over quenched variables in a tube model, we show that lozenge patterns arise as a result of chain material that is not directly deformed by the stretch. We also present a complete theory for the calculation of neutron scattering functions in the following experimental situation: a melt of partially deuterated block copolymers is stretched and sufficient time allowed for the polymers to retract along their tubes but for no further relaxation processes to occur before quenching below the glass transition temperature. The theory is necessary for the modelling of neutron scattering experiments which test the retraction theory for strongly stretched melts. We expect to be able to comment on the success of the theory for one such experiment.

  12. Neutron scattering instrumentation for biology at spallation neutron sources

    SciTech Connect

    Pynn, R.

    1994-12-31

    Conventional wisdom holds that since biological entities are large, they must be studied with cold neutrons, a domain in which reactor sources of neutrons are often supposed to be pre-eminent. In fact, the current generation of pulsed spallation neutron sources, such as LANSCE at Los Alamos and ISIS in the United Kingdom, has demonstrated a capability for small angle scattering (SANS) - a typical cold- neutron application - that was not anticipated five years ago. Although no one has yet built a Laue diffractometer at a pulsed spallation source, calculations show that such an instrument would provide an exceptional capability for protein crystallography at one of the existing high-power spoliation sources. Even more exciting is the prospect of installing such spectrometers either at a next-generation, short-pulse spallation source or at a long-pulse spallation source. A recent Los Alamos study has shown that a one-megawatt, short-pulse source, which is an order of magnitude more powerful than LANSCE, could be built with today`s technology. In Europe, a preconceptual design study for a five-megawatt source is under way. Although such short-pulse sources are likely to be the wave of the future, they may not be necessary for some applications - such as Laue diffraction - which can be performed very well at a long-pulse spoliation source. Recently, it has been argued by Mezei that a facility that combines a short-pulse spallation source similar to LANSCE, with a one-megawatt, long-pulse spallation source would provide a cost-effective solution to the global shortage of neutrons for research. The basis for this assertion as well as the performance of some existing neutron spectrometers at short-pulse sources will be examined in this presentation.

  13. Elastic neutron scattering at 96 MeV from 12C and 208Pb

    NASA Astrophysics Data System (ADS)

    Klug, J.; Blomgren, J.; Ataç, A.; Bergenwall, B.; Hildebrand, A.; Johansson, C.; Mermod, P.; Nilsson, L.; Pomp, S.; Tippawan, U.; Elmgren, K.; Olsson, N.; Jonsson, O.; Prokofiev, A. V.; Renberg, P.-U.; Nadel-Turonski, P.; Dangtip, S.; Phansuke, P.; Österlund, M.; Le Brun, C.; Lecolley, J. F.; Lecolley, F. R.; Louvel, M.; Marie-Noury, N.; Schweitzer, C.; Eudes, Ph.; Haddad, F.; Lebrun, C.; Koning, A. J.; Bauge, E.; Delaroche, J. P.; Girod, M.; Ledoux, X.; Romain, P.; Madland, D. G.; Amos, K.; Deb, P. K.; Karataglidis, S.; Crespo, R.; Moro, A. M.

    2003-03-01

    A facility for detection of scattered neutrons in the energy interval 50 130 MeV, scattered nucleon detection assembly, has recently been installed at the 20 180 MeV neutron beam line of The Svedberg Laboratory, Uppsala. First results on elastic neutron scattering from 12C and 208Pb at 96 MeV incident neutron energy are presented. This experiment represents the highest neutron energy where the ground state has been resolved from the first excited state in neutron scattering. The results are compared with modern optical model predictions.

  14. Effect of stretching on the sub- Tg phenylene-ring dynamics of polycarbonate by neutron scattering

    NASA Astrophysics Data System (ADS)

    Arrese-Igor, Silvia; Mitxelena, Olatz; Arbe, Arantxa; Alegría, Angel; Colmenero, Juan; Frick, Bernhard

    2008-08-01

    We have investigated the effect of cold drawing on the motion of phenylene rings in bisphenol-A polycarbonate by neutron scattering. The intensity scattered by isotropic and stretched polycarbonate is different, the quasielastic broadening being larger for the isotropic sample. This difference can be well accounted for by considering that preferentially oriented rings in the stretched polymer have their motion sterically hindered. The extent of the effect of stretching on the phenylene-ring motion obtained from this neutron-scattering investigation is in good agreement with that obtained when studying the effect of cold drawing on the γ relaxation by dielectric spectroscopy.

  15. Dynamic neutron scattering on incoherent systems using efficient resonance spin flip techniques

    SciTech Connect

    Häussler, Wolfgang; Kredler, Lukas

    2014-05-15

    We have performed numerical ray-tracing Monte-Carlo-simulations of incoherent dynamic neutron scattering experiments. We intend to optimize the efficiency of incoherent measurements depending on the fraction of neutrons scattered without and with spin flip at the sample. In addition to conventional spin echo, we have numerically and experimentally studied oscillating intensity techniques. The results point out the advantages of these different spin echo variants and are an important prerequisite for neutron resonance spin echo instruments like RESEDA (FRM II, Munich), to choose the most efficient technique depending on the scattering vector range and the properties of the sample system under study.

  16. Investigation of condensed matter by means of elastic thermal-neutron scattering

    NASA Astrophysics Data System (ADS)

    Abov, Yu. G.; Dzheparov, F. S.; Elyutin, N. O.; Lvov, D. V.; Tyulyusov, A. N.

    2016-07-01

    The application of elastic thermal-neutron scattering in investigations of condensed matter that were performed at the Institute for Theoretical and Experimental Physics is described. An account of diffraction studies with weakly absorbing crystals, including studies of the anomalous-absorption effect and coherent effects in diffuse scattering, is given. Particular attention is given to exposing the method of multiple small-angle neutron scattering (MSANS). It is shown how information about matter inhomogeneities can be obtained by this method on the basis of Molière's theory. Prospects of the development of this method are outlined, and MSANS theory is formulated for a high concentration of matter inhomogeneities.

  17. The Manuel Lujan, Jr. Neutron Scattering Center LANSCE experiment reports 1989 run cycle

    SciTech Connect

    Hyer, D.K.; DiStravolo, M.A.

    1990-10-01

    This report contains a listing and description of experiments carried on at the LANSCE neutron scattering facility in the following areas: High Density Powder Diffraction; Neutron Powder Diffractometer, (NPD); Single Crystal Diffractometer, (SCD); Low-Q Diffractometer, (LQD); Surface Profile Analysis Reflectometer, (SPEAR); Filter Difference Spectrometer, (FDS); and Constant-Q Spectrometer.

  18. Small-Angle Neutron Scattering Studies of a-Si:H and a-Si:D

    SciTech Connect

    Williamson, D. L.; Marr, D. W. M.; Nelson, B. P.; Iwaniczko, E.; Yang, J.; Yan, B.; Guha, S.

    2000-01-01

    The heterogeneity of hydrogen and deuterium on the nanometer scale has been probed by samll-angle neutron scattering (SANS) from a-Si:H and a-Si:D films. Films were depsoited by two techniques, plasma-enhanced chemical vapor deposition (PECVD) and hot-wire chemical vapor deposition (HWCVD) using conditions that yield high quality films and devices.

  19. Hot background” of the mobile inelastic neutron scattering system for soil carbon analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The problem of gamma spectrum peaks identification arises when conducting soil carbon (and other elements) analysis using the mobile inelastic neutron scattering (MINS) system. Some gamma spectrum peaks could be associated with radioisotopes appearing due to neutron activation of both the MINS syste...

  20. The structure of fillers, polymers and their interfaces in polymer composites using neutron scattering methods

    SciTech Connect

    Hjelm, R.P.

    1998-12-01

    The neutron scattering methods, small-angle neutron scattering and neutron reflectometry, provide information on the structure of polymer composite materials that is not available from other structural probes. The unique capabilities of these methods derive from three factors. First, the length scales probed correspond to polymer conformation, molecular and domain scales and to the characteristic sizes of many fillers. Second, neutrons are able to penetrate relatively thick samples, allowing bulk samples to be measured, and enabling buried interfaces to be studied. This characteristic also allows for the construction of special sample containment needed for studying materials under stress, extremes in pressure and temperature, etc. Third, neutrons readily distinguish between different light elements, and between different isotopes of the same element. The ability to distinguish between hydrogen and deuterium is particularly important in this regard. New ways of exploiting the capabilities of neutrons are opening up with the development of improved sources and instruments in the US and elsewhere. In this talk the author will discuss the basic concepts that give rise to the unique capabilities of neutron scattering, giving several examples of the uses of neutron scattering techniques in the study of polymer composites. The examples will include the morphology of fillers, polymer binders and matrices, interfaces and defect structures.

  1. Application of Geant4 simulation for analysis of soil carbon inelastic neutron scattering measurements

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Inelastic neutron scattering (INS) was applied to determine soil carbon content. Due to non-uniform soil carbon depth distribution, the correlation between INS signals with some soil carbon content parameter is not obvious; however, a proportionality between INS signals and average carbon weight per...

  2. Neutron Scattering at Highest Magnetic Fields at the Helmholtz Centre Berlin

    NASA Astrophysics Data System (ADS)

    Smeibidl, P.; Tennant, A.; Ehmler, H.; Bird, M.

    2010-04-01

    The Helmholtz Centre Berlin (HZB), formerly Hahn-Meitner Institute is a user facility for the study of structure and dynamics with neutrons and synchrotron radiation with special emphasis on experiments under extreme conditions. Neutron scattering is uniquely suited to study magnetic properties on a microscopic length scale, because neutrons have comparable wavelengths and, due to their magnetic moment, they interact with the atomic magnetic moments. At HZB a dedicated instrument for neutron scattering at extreme fields is under construction, the Extreme Environment Diffractometer ExED. It is projected according to the “time-of-flight” principle for elastic and inelastic neutron scattering and for the special geometric constraints of analysing samples in a high field magnet. The new magnet will not only allow for novel experiments, it will be at the forefront of development in magnet technology itself. The design of the magnet will follow the Series Connected Hybrid System Technology (SCH) developed at the National High Magnetic Field Laboratory (NHMFL) in Tallahassee, Florida. To compromise between the needs of the magnet design for highest fields and the concept of the neutron instrument, the magnetic field will be generated by means of a coned solenoid with horizontal field orientation. By using resistive insert coils, which are mounted in the room temperature bore of a superconducting cable-in-conduit (CIC) magnet, fields above 30 Tesla can be obtained in a geometry optimised for the demands of neutron scattering.

  3. Structure of unilamellar vesicles: Numerical analysis based on small-angle neutron scattering data

    SciTech Connect

    Zemlyanaya, E. V. Kiselev, M. A.; Zbytovska, J.; Almasy, L.; Aswal, V. K.; Strunz, P.; Wartewig, S.; Neubert, R.

    2006-12-15

    The structure of polydispersed populations of unilamellar vesicles is studied by small-angle neutron scattering for three types of lipid systems, namely, single-, two-and four-component vesicular systems. Results of the numerical analysis based on the separated-form-factor model are reported.

  4. Monte-Carlo simulation of soil carbon measurements by inelastic neutron scattering

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Measuring soil carbon is critical for assessing the potential impact of different land management practices on carbon sequestration. The inelastic neutron scattering (INS) of fast neutrons (with energy around 14 MeV) on carbon-12 nuclei produces gamma rays with energy of 4.43 MeV; this gamma flux ca...

  5. Applying the neutron scatter camera to treaty verification and warhead monitoring.

    SciTech Connect

    Cooper, Robert Lee; Gerling, Mark; Brennan, James S.; Mascarenhas, Nicholas; Mrowka, Stanley; Marleau, Peter

    2010-12-01

    The neutron scatter camera was originally developed for a range of SNM detection applications. We are now exploring the feasibility of applications in treaty verification and warhead monitoring using experimentation, maximum likelihood estimation method (MLEM), detector optimization, and MCNP-PoliMi simulations.

  6. Gate-opening effect in ZIF-8: the first experimental proof using inelastic neutron scattering.

    PubMed

    Casco, M E; Cheng, Y Q; Daemen, L L; Fairen-Jimenez, D; Ramos-Fernández, E V; Ramirez-Cuesta, A J; Silvestre-Albero, J

    2016-03-01

    The gate-opening phenomenon in ZIFs is of paramount importance to understand their behavior in industrial molecular separations. Here we show for the first time using in situ inelastic neutron scattering (INS) the swinging of the -CH3 groups and the imidazolate linkers in the prototypical ZIF-8 and ZIF-8@AC hybrid materials upon exposure to mild N2 pressure.

  7. Extracting hadron-neutron scattering amplitudes from hadron-proton and hadron-deuteron measurements

    NASA Technical Reports Server (NTRS)

    Franco, V.

    1977-01-01

    A method is presented for extracting hadron-neutron scattering amplitudes from hadron-proton and hadron-deuteron measurements within the framework of the Glauber approximation. This method, which involves the solution of a linear integral equation, is applied to pn collisions between 15 and 275 GeV/c. Effects arising from inelastic intermediate states are estimated.

  8. Gate-opening effect in ZIF-8: the first experimental proof using inelastic neutron scattering.

    PubMed

    Casco, M E; Cheng, Y Q; Daemen, L L; Fairen-Jimenez, D; Ramos-Fernández, E V; Ramirez-Cuesta, A J; Silvestre-Albero, J

    2016-03-01

    The gate-opening phenomenon in ZIFs is of paramount importance to understand their behavior in industrial molecular separations. Here we show for the first time using in situ inelastic neutron scattering (INS) the swinging of the -CH3 groups and the imidazolate linkers in the prototypical ZIF-8 and ZIF-8@AC hybrid materials upon exposure to mild N2 pressure. PMID:26845644

  9. Neutron scattering studies of crude oil viscosity reduction with electric field

    NASA Astrophysics Data System (ADS)

    Du, Enpeng

    Small-angle neutron scattering (SANS) is a very powerful laboratory technique for micro structure research which is similar to the small angle X-ray scattering (SAXS) and light scattering for microstructure investigations in various materials. In small-angle neutron scattering (SANS) technique, the neutrons are elastically scattered by changes of refractive index on a nanometer scale inside the sample through the interaction with the nuclei of the atoms present in the sample. Because the nuclei of all atoms are compact and of comparable size, neutrons are capable of interacting strongly with all atoms. This is in contrast to X-ray techniques where the X-rays interact weakly with hydrogen, the most abundant element in most samples. The SANS refractive index is directly related to the scattering length density and is a measure of the strength of the interaction of a neutron wave with a given nucleus. It can probe inhomogeneities in the nanometer scale from 1nm to 1000nm. Since the SANS technique probes the length scale in a very useful range, this technique provides valuable information over a wide variety of scientific and technological applications, including chemical aggregation, defects in materials, surfactants, colloids, ferromagnetic correlations in magnetism, alloy segregation, polymers, proteins, biological membranes, viruses, ribosome and macromolecules. Quoting the Nobel committee, when awarding the prize to C. Shull and B. Brockhouse in 1994: "Neutrons tell you where the atoms are and what the atoms do". At NIST, there is a single beam of neutrons generated from either reactor or pulsed neutron source and selected by velocity selector. The beam passes through a neutron guide then scattered by the sample. After the sample chamber, there are 2D gas detectors to collect the elastic scattering information. SANS usually uses collimation of the neutron beam to determine the scattering angle of a neutron, which results in an even lower signal-to-noise ratio for

  10. Early Years of Neutron Scattering and Its Manpower Development in Indonesia

    NASA Astrophysics Data System (ADS)

    Marsongkohadi

    2008-03-01

    In this paper I shall give a short history of the development of neutron scattering at the Research Centre for Nuclear Techniques (PPTN), in Bandung, and the early development of a more advanced facilities at the Neutron Scattering Laboratory (NSL BATAN), Centre of Technology for Nuclear Industrial Materials, in Serpong. The first research reactor in Indonesia was the TRIGA MARK II in Bandung, which became operational in 1965, with a power of 250 KW, upgraded to 1 MW in 1971, and to 2 MW in 2000. The neutron scattering activities was started in 1967, with the design and construction of the first powder diffractometer, and put in operation in 1970. It was followed by the second instrument, the filter detector spectrometer built in 1975 in collaboration with the Bhabha Atomic Research Centre (BARC), India. A powder diffractometer for magnetic studies was built in 1980, and finally, a modification of the filter detector spectrometer to measure textures was made in 1986. A brief description of the design and construction of the instruments, and a highlight of some research topics will be presented. Early developments of neutron scattering activities at the 30 MW, RSG-GAS reactor in Serpong in choosing suitable research program, which will be mainly centred around materials testing/characterization, and materials/condensed matter researches has been agreed. Instrument planning and layout which were appropriate to carry out the program had been decided. Manpower development for the neutron scattering laboratory is a severe problem. The efforts to overcome this problem has been solved. International Cooperation through workshops and on the job trainings also support the supply of qualified manpower.

  11. Cryogen free sample environment for neutron scattering experiments at ISIS

    NASA Astrophysics Data System (ADS)

    Kirichek, O.; Down, R. B. E.; Keeping, J.; Evans, B.; Bowden, Z. A.

    2012-02-01

    Most neutron facilities have a fleet of cryostats providing low temperature and high magnetic fields for sample environment. This large scale usage of cryogenic equipment requires significant resources and can create a number of problems including health and safety issues and the considerable cost of the required cryogens. The last problem has become more significant due to the increasing costs of liquid helium caused by global helium supply problems. The ISIS facility has an internal development programme intended to gradually substitute all conventional cryogenic systems with cryogen free systems preferably based on the pulse tube refrigerator. The programme includes a number of development projects which are aiming to deliver a range of cryogen free equipment including a top-loading 1.5 K cryostat, superconducting magnets in re-condensing cryostats and cryogen free dilution refrigerators. Here we are going to describe the design of these systems and discuss the results of prototype testing.

  12. In situ characterization of liquid crystalline polymer flow using neutron scattering

    SciTech Connect

    Dadmun, M.

    1994-12-31

    The alignment during processing of a liquid crystalline polymer (LCP) results in the unusual ultimate properties and unique physics of LCPs. We are interested in understanding the coupling of shear flow to the orientation of a liquid crystalline polymer in solution. We will describe a method for determining the change in orientation of an LCP by shear flow with neutron scattering. We will discuss results of the application of this technique to solutions of poly (benzyl L-glutamate) (PBLG) in deuterated benzyl alcohol and hydroxypropylcellulose (HPC) in deuterated water. It will also be shown that the neutron scattering results correlate well to the simultaneously measured shear viscosity, which allows the use of this technique to a greater audience as the neutron and viscosity measurements can be completed once and then viscosity can serve as a secondary standard in the future.

  13. Characteristic Features of Water Dynamics in Restricted Geometries Investigated with Quasi-Elastic Neutron Scattering

    SciTech Connect

    Osti, Naresh C.; Mamontov, Eugene; Ramirez-cuesta, A.; Wesolowski, David J.; Diallo, S. O.

    2015-12-10

    Understanding the molecular behavior of water in spatially restricted environments is important to better understanding its role in many biological, chemical and geological processes. Here we examine the translational diffusion of water confined to a variety of substrates, from flat surfaces to nanoporous media, in the context of a recently proposed universal scaling law (Chiavazzo 2014) [1]. Using over a dozen previous neutron scattering results, we test the validity of this law, evaluating separately the influence of the hydration amount, and the effects of the size and morphology of the confining medium. Additionally, we investigate the effects of changing instrument resolutions and fitting models on the applicability of this law. Finally, we perform quasi-elastic neutron scattering measurements on water confined inside nanoporous silica to further evaluate this predictive law, in the temperature range 250≤T≤290 K.

  14. Fast oxygen diffusion in bismuth oxide probed by quasielastic neutron scattering

    DOE PAGES

    Mamontov, Eugene

    2016-09-24

    In this paper, we present the first, to our knowledge, study of solid state oxygen translational diffusion by quasielastic neutron scattering. Such studies in the past might have been precluded by relatively low diffusivities of oxygen anions in the temperature range amenable to neutron scattering experiments. To explore the potential of the quasielastic scattering technique, which can deduce atomic diffusion jump length of oxygen anions through the momentum transfer dependence of the scattering signal, we have selected the fastest known oxygen conductor, bismuth oxide. Finally, we have found the oxygen anion jump length in excellent agreement with the nearest oxygen-vacancymore » distance in the anion sublattice of the fluorite-related structure of bismuth oxide.« less

  15. Molecular motion of ferrocene in a faujasite-type zeolite: A quasielastic neutron scattering study

    SciTech Connect

    Kemner, E.; Schepper, I.M. de; Schmets, A.J.M.; Grimm, H.; Overweg, A.R.; Santen, R.A. van

    2000-02-24

    The authors study the molecular motion of ferrocene Fe(C{sub 5}H{sub 5}){sub 2} locked up in the supercages of KY zeolite at temperatures 22 K {le} T {le} 238 K by means of quasielastic neutron scattering. The geometry of the motion is determined to be a 5-fold internal jump reorientation of the cyclopentadienyl C{sub 5}H{sub 5} rings around the symmetry axis of the ferrocene molecule. The mean residence time was obtained for these jumps as well as the activation energy for the process. A comparison was made of NMR results on ferrocene in faujasite-type zeolites and quasielastic neutron scattering results on pure ferrocene.

  16. Effects of Pressure on Stability of Biomolecules in Solutions Studied by Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Bellissent-Funel, Marie-Claire-; Appavou, Marie-Sousai; Gibrat, Gabriel

    Studies of the pressure dependence on protein structure and dynamics contribute not only to the basic knowledge of biological molecules but have also a considerable relevance in full technology, like in food sterilization and pharmacy. Conformational changes induced by pressure as well as the effects on the protein stability have been mostly studied by optical techniques (optical absorption, fluorescence, phosphorescence), and by NMR. Most optical techniques used so far give information related to the local nature of the used probe (fluorescent or phosphorescent tryptophan). Small angle neutron scattering and quasi-elastic neutron scattering provide essential complementary information to the optical data, giving quantitative data on change of conformation of soluble globular proteins such as bovine pancreatic trypsin inhibitor (BPTI) and on the mobility of protons belonging to the protein surface residues.

  17. X-ray and neutron scattering studies of complex confined fluids.

    SciTech Connect

    Sinha, S. K.

    1999-08-04

    We review recent X-ray and neutron scattering studies of the structure and dynamics of confined complex fluids. This includes the study of polymer conformations and binary fluid phase transitions in porous media using Small Angle Neutron scattering, and the use of synchrotrons radiation to study ordering and fluctuation phenomena at solid/liquid and liquid/air interfaces. Ordering of liquids near a solid surface or in confinement will be discussed, and the study, via specular and off-specular X-ray reflectivity, of capillary wave fluctuations on liquid polymer films. Finally, we shall discuss the use of high-brilliance beams from X-ray synchrotrons to study via photon correlation spectroscopy the slow dynamics of soft condensed matter systems.

  18. Characteristic Features of Water Dynamics in Restricted Geometries Investigated with Quasi-Elastic Neutron Scattering

    DOE PAGES

    Osti, Naresh C.; Mamontov, Eugene; Ramirez-cuesta, A.; Wesolowski, David J.; Diallo, S. O.

    2015-12-10

    Understanding the molecular behavior of water in spatially restricted environments is important to better understanding its role in many biological, chemical and geological processes. Here we examine the translational diffusion of water confined to a variety of substrates, from flat surfaces to nanoporous media, in the context of a recently proposed universal scaling law (Chiavazzo 2014) [1]. Using over a dozen previous neutron scattering results, we test the validity of this law, evaluating separately the influence of the hydration amount, and the effects of the size and morphology of the confining medium. Additionally, we investigate the effects of changing instrumentmore » resolutions and fitting models on the applicability of this law. Finally, we perform quasi-elastic neutron scattering measurements on water confined inside nanoporous silica to further evaluate this predictive law, in the temperature range 250≤T≤290 K.« less

  19. Development of the methods for simulating the neutron spectrometers and neutron-scattering experiments

    NASA Astrophysics Data System (ADS)

    Manoshin, S. A.; Belushkin, A. V.; Ioffe, A. I.

    2016-07-01

    Reviewed are the results of simulating the neutron scattering instruments with the program package VITESS upgraded by the routines for treating the polarized neutrons, as developed by the authors. The reported investigations have been carried out at the Frank Laboratory for Neutron Physics at JINR in collaboration with the Juelich research center (Germany). The performance of the resonance and gradient adiabatic spin flippers, the Drabkin resonator, the classical and resonance spin-echo spectrometers, the spin-echo diffractometer for the small-angle neutron scattering, and the spin-echo spectrometer with rotating magnetic fields is successfully modeled. The methods for using the 3D map of the magnetic field from the input file, either mapped experimentally or computed using the finite-elements technique, in the VITESS computer code, are considered in detail. The results of neutron-polarimetry experiments are adequately reproduced by our simulations.

  20. Development and prospects of Very Small Angle Neutron Scattering (VSANS) techniques

    NASA Astrophysics Data System (ADS)

    Xuo, Tai-Sen; Cheng, He; Chen, Yuan-Bo; Wang, Fang-Wei

    2016-07-01

    Very Small Angle Neutron Scattering (VSANS) is an upgrade of the traditional Small Angle Neutron Scattering (SANS) technique which can cover three orders of magnitude of length scale from one nanometer to one micrometer. It is a powerful tool for structure calibration in polymer science, biology, material science and condensed matter physics. Since the first VSANS instrument, D11 in Grenoble, was built in 1972, new collimation techniques, focusing optics (multi-beam converging apertures, material or magnetic lenses, and focusing mirrors) and higher resolution detectors combined with the long flight paths and long incident neutron wavelengths have been developed. In this paper, a detailed review is given of the development, principles and application conditions of various VSANS techniques. Then, beam current gain factors are calculated to evaluate those techniques. A VSANS design for the China Spallation Neutron Source (CSNS) is thereby presented. Supported by National Natural Science Foundation of China (21474119, 11305191)

  1. Mean square displacement evaluation by elastic neutron scattering self-distribution function.

    PubMed

    Magazù, Salvatore; Maisano, Giacomo; Migliardo, Federica; Benedetto, Antonio

    2008-06-01

    In the present work an operational recipe for the mean square displacement (MSD) determination, highlighting the connection between elastic incoherent neutron scattering (EINS) intensity profiles and the associated self-distribution function, is presented. The determination of the thermal behavior of the total MSD and of its partial contributions is tested on EINS data collected by the backscattering spectrometer IN13 (ILL, Grenoble) on a model system such as PolyEthylene Glycol with a mean molecular weight of 400 Dalton (PEG 400).

  2. Neutron Scattering and the 30 S Ribosomal Subunit of E. Coli

    DOE R&D Accomplishments Database

    Moore, P. B.; Engelman, D. M.; Langer, J. A.; Ramakrishnan, V. R.; Schindler, D. G.; Schoenborn, B. P.; Sillers, I. Y.; Yabuki, S.

    1982-06-01

    This paper reviews the progress made in the study of the internal organization of the 30 S ribosomal subunit of E. coli by neutron scattering since 1975. A map of that particle showing the position of 14 of the subunit's 21 proteins is presented, and the methods currently used for collecting and analyzing such data are discussed. Also discussed is the possibility of extending the interpretation of neutron mapping data beyond the limits practical today.

  3. Functional materials analysis using in situ and in operando X-ray and neutron scattering

    PubMed Central

    Peterson, Vanessa K.; Papadakis, Christine M.

    2015-01-01

    In situ and in operando studies are commonplace and necessary in functional materials research. This review highlights recent developments in the analysis of functional materials using state-of-the-art in situ and in operando X-ray and neutron scattering and analysis. Examples are given covering a number of important materials areas, alongside a description of the types of information that can be obtained and the experimental setups used to acquire them. PMID:25866665

  4. Neutron scattering studies in the actinide region. Progress report, August 1, 1988--July 31, 1991

    SciTech Connect

    Beghian, L.E.; Kegel, G.H.R.

    1991-08-01

    During the report period we have investigated the following areas: Neutron elastic and inelastic scattering measurements on {sup 14}N, {sup 181}Ta, {sup 232}Th, {sup 238}U and {sup 239}Pu; Prompt fission spectra for {sup 232}Th, {sup 235}U, {sup 238}U and {sup 239}Pu; Theoretical studies of neutron scattering; Neutron filters; New detector systems; and Upgrading of neutron target assembly, data acquisition system, and accelerator/beam-line apparatus.

  5. Neutron beam characterization measurements at the Manuel Lujan Jr. neutron scattering center

    SciTech Connect

    Mocko, Michal; Muhrer, Guenter; Daemen, Luke L; Kelsey, Charles T; Duran, Michael A; Tovesson, Fredrik K

    2010-01-01

    We have measured the neutron beam characteristics of neutron moderators at the Manuel Lujan Jr. Neutron Scattering Center at LANSCE. The absolute thermal neutron flux, energy spectra and time emission spectra were measured for the high resolution and high intensity decoupled water, partially coupled liquid hydrogen and partially coupled water moderators. The results of our experimental study will provide an insight into aging of different target-moderator-reflector-shield components as well as new experimental data for benchmarking of neutron transport codes.

  6. Neutron scattering and the 30 S ribosomal subunit of E. coli

    SciTech Connect

    Moore, P.B.; Engelman, D.M.; Langer, J.A.; Ramakrishnan, V.R.; Schindler, D.G.; Schoenborn, B.P.; Sillers, I.Y.; Yabuki, S.

    1982-01-01

    This paper reviews the progress made in the study of the internal organization of the 30 S ribosomal subunit of E. coli by neutron scattering since 1975. A map of that particle showing the position of 14 of the subunit's 21 proteins is presented, and the methods currently used for collecting and analyzing such data are discussed. Also discussed is the possibility of extending the interpretation of neutron mapping data beyond the limits practical today. 30 references, 5 figures.

  7. Neutron scattering studies of non-Fermi liquid behavior in Ce compounds

    NASA Astrophysics Data System (ADS)

    Park, J.-G.; Adroja, D. T.; McEwen, K. A.; Murani, A. P.; So, J.-Y.; Beirne, E.; Echizen, Y.; Takabatake, T.

    2002-03-01

    We have studied the inelastic neutron scattering from two Ce heavy fermion compounds, Ce(Ni0.935Cu0.065)Sn and Ce(Rh0.8Pd0.2)Sb, that are located at the magnetic-non-magnetic boundary. We find that the magnetic scattering follows a power law scaling behavior, and that the dynamical susceptibility, as deduced from the magnetic scattering, shows E/T scaling behavior with significantly different exponents for the two systems.

  8. Two-dimensional position-sensitive detectors for small-angle neutron scattering

    SciTech Connect

    McElhaney, S.A.; Vandermolen, R.I.

    1990-05-01

    In this paper, various detectors available for small angle neutron scattering (SANS) are discussed, along with some current developments being actively pursued. A section has been included to outline the various methodologies of position encoding/decoding with discussions on trends and limitations. Computer software/hardware vary greatly from institute and experiment and only a general discussion is given to this area. 85 refs., 33 figs.

  9. Structure and dynamics of cadmium telluride studied by x-ray and inelastic neutron scattering

    SciTech Connect

    Niedziela, Jennifer L; Stone, Matthew B

    2014-01-01

    We present a combined study of density functional theory, x-ray diffraction, and inelastic neutron scattering examining the temperature dependent structure and lattice dynamics of commercially available cadmium telluride. A subtle change in the structure is evinced near 80~K, which manifests also in the measured phonon density of states. There is no change to the long-range ordered structure. The implications of the change in relation to structural defects are discussed.

  10. Structure and dynamics of cadmium telluride studied by x-ray and inelastic neutron scattering

    SciTech Connect

    Niedziela, J. L.; Stone, M. B.

    2014-09-08

    We present a combined study of density functional theory, x-ray diffraction, and inelastic neutron scattering examining the temperature dependent structure and lattice dynamics of commercially available cadmium telluride. A subtle change in the structure is evinced near 80 K, which manifests also in the measured phonon density of states. There is no change to the long-range ordered structure. The implications of the change in relation to structural defects are discussed.

  11. Pore size distribution of shaley rock by small angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Hall, P. L.; Mildner, D. F. R.; Borst, R. L.

    1983-08-01

    Information concerning pore microstructure of shaly rocks is of considerable relevance to petroleum exploration and production. Pore sizes and distributions within shaly samples have been determined by small angle neutron scattering. The data are indicative of a considerable spread of pore dimension, showing inhomogeneities with a range from 20 Å and greater. The cumulative pore volumes are compared with those derived from mercury intrusion porosimetry and nitrogen adsorption and desorption isotherms.

  12. Pore size distribution of shaly rock by small angle neutron scattering

    SciTech Connect

    Hall, P.L.; Mildner, D.F.R.; Borst, R.L.

    1983-08-01

    Information concerning pore microstructure of shaly rocks is of considerable relevance to petroleum exploration and production. Pore sizes and distributions within shaly samples have been determined by small angle neutron scattering. The data are indicative of a considerable spread of pore dimension, showing inhomogeneities with a range from 20 A and greater. The cumulative pore volumes are compared with those derived from mercury intrusion porosimetry and nitrogen adsorption and desorption isotherms.

  13. "Hot background" of the mobile inelastic neutron scattering system for soil carbon analysis.

    PubMed

    Kavetskiy, Aleksandr; Yakubova, Galina; Prior, Stephen A; Torbert, H Allen

    2016-01-01

    The problem of gamma spectrum peak identification arises when conducting soil carbon analysis using the inelastic neutron scattering (INS) system. Some spectral peaks could be associated with radioisotopes appearing due to neutron activation of both the measurement system and soil samples. The investigation of "hot background" gamma spectra from the construction materials, whole measurement system, and soil samples over time showed that activation of (28)Al isotope can contribute noticeable additions to the soil neutron stimulated gamma spectra. PMID:26595773

  14. Anomalous vibrational modes in acetanilide as studied by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Barthes, Mariette; Eckert, Juegen; Johnson, Susanna W.; Moret, Jacques; Swanson, Basil I.; Unkefer, Clifford J.

    1992-10-01

    A study of the anomalous modes in acetanilide and five deuterated derivatives by incoherent inelastic neutron scattering is reported. These data show that the dynamics of the amide and methyl groups influence each other. In addition, the anomalous temperature behaviour of the NH out-of-plane bending mode is confirmed. These observations suggest that the self-trapping mechanism in ACN may be more complex than hitherto assumed.

  15. Effect of the concentration of inhomogeneities on the multiple small-angle neutron scattering

    SciTech Connect

    Abov, Yu. G.; Dzheparov, F. S.; Elyutin, N. O.; Lvov, D. V. Tyulyusov, A. N.

    2013-03-15

    The interference effects manifested during multiple small-angle neutron scattering (MSANS) on a chaotically arranged close-packed ensemble of scatterers have been studied. MSANS measurements have been performed for mixtures of Al and Ti-Zr alloy powders. It is shown that the results can be satisfactorily described based on a theory that takes into account spatial correlations in the arrangement of powder grains.

  16. Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation

    SciTech Connect

    Petridis, Loukas; Pingali, Sai Venkatesh; Urban, Volker; Heller, William T; O'Neill, Hugh Michael; Foston, Marcus B; Ragauskas, Arthur J; Smith, Jeremy C

    2011-01-01

    Lignin, a major polymeric component of plant cell walls, forms aggregates in vivo and poses a barrier to cellulosic ethanol production. Here, neutron scattering experiments and molecular dynamics simulations reveal that lignin aggregates are characterized by a surface fractal dimension that is invariant under change of scale from 1 1000 A. The simulations also reveal extensive water penetration of the aggregates and heterogeneous chain dynamics corresponding to a rigid core with a fluid surface.

  17. Neutron scattering effects on fusion ion temperature measurements.

    SciTech Connect

    Ziegler, Lee; Starner, Jason R.; Cooper, Gary Wayne; Ruiz, Carlos L.; Franklin, James Kenneth; Casey, Daniel T.

    2006-06-01

    To support the nuclear fusion program at Sandia National Laboratories (SNL), a consistent and verifiable method to determine fusion ion temperatures needs to be developed. Since the fusion temperature directly affects the width in the spread of neutron energies produced, a measurement of the neutron energy width can yield the fusion temperature. Traditionally, the spread in neutron energies is measured by using time-of-flight to convert a spread in neutron energies at the source to a spread in time at detector. One potential obstacle to using this technique at the Z facility at SNL is the need to shield the neutron detectors from the intense bremsstrahlung produced. The shielding consists of eight inches of lead and the concern is that neutrons will scatter in the lead, artificially broaden the neutron pulse width and lead to an erroneous measurement. To address this issue, experiments were performed at the University of Rochester's Laboratory for Laser Energetics, which demonstrated that a reliable ion temperature measurement can be achieved behind eight inches of lead shielding. To further expand upon this finding, Monte Carlo N-Particle eXtended (MCNPX) was used to simulate the experimental geometric conditions and perform the neutron transport. MCNPX was able to confidently estimate results observed at the University of Rochester.

  18. Cryogen free low temperature sample environment for neutron scattering experiments

    NASA Astrophysics Data System (ADS)

    Kirichek, O.; Evans, B. E.; Down, R. B. E.; Bowden, Z. A.

    2009-02-01

    Recent increase in liquid helium cost caused by global helium supply problems rose significant concern about affordability of conventional cryogenic equipment. Luckily the progress in cryo-cooler technology offers a new generation of cryogenic systems with significantly reduced consumption and in some cases nearly complete elimination of cryogens. These cryogen-free systems also offer the advantage of operational simplicity and require less space than conventional cryogen-cooled systems. The ISIS facility carries on an internal development program intended to substitute gradually all conventional cryogenic systems with cryogen free systems preferably based on pulse tube refrigerators. A unique feature of this cryo-cooler is the absence of cold moving parts. This considerably reduces vibrations and increases the reliability of the cold head. The program includes few development projects which are aiming to deliver range of cryogen free equipment including top-loading cryostat, superconducting magnets and dilution refrigerators. Here we are going to describe the design of these systems and discuss the results of prototypes testing.

  19. Molecular dynamics simulation analysis of small-angle neutron scattering by a solution of stearic acid in benzene

    NASA Astrophysics Data System (ADS)

    Eremin, R. A.; Kholmurodov, Kh. T.; Petrenko, V. I.; Rosta, L.; Avdeev, M. V.

    2014-01-01

    Data of small-angle neutron scattering by a diluted solution of stearic acid in deuterated benzene have been analyzed using the results of molecular dynamics simulation. The molecular dynamics simulation approach has been used to calculate the time-averaged distribution of the neutron scattering length density at the interface between the acid molecule and the solvent. It has been shown that the organization of the solvent at the interface with the acid molecule leads to a modulation of the neutron scattering length density and makes a significant contribution to the scattering. This contribution should be taken into account when interpreting the experimental small-angle neutron scattering curves for both the considered system and its analogues.

  20. Optimizing moderator dimensions for neutron scattering at the spallation neutron source.

    PubMed

    Zhao, J K; Robertson, J L; Herwig, Kenneth W; Gallmeier, Franz X; Riemer, Bernard W

    2013-12-01

    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).

  1. Looking at hydrogen motions in confinement. The uniqueness of Quasi-Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Fischer, J.; Tsapatsaris, N.; de Paula, E.; Bordallo, H. N.

    2014-09-01

    Why in a barren and hot desert, clays can contain a significant fraction of water? Why does concrete crack? How can we demonstrate that complexation of a drug does not alter its conformation in a way that affects its functionality? In this paper we present results on various studies using Quasi-Elastic Neutron Scattering aimed at clarifying these questions. To allow for a better understanding of neutron scattering, a brief introduction to the basics of its theory is presented. Following the theoretical part, experimental results dealing with the effects of confinement on the water dynamics caused by the interfaces in clays and the nano- and micro-pores of concrete are reviewed in detail. At the end, recent Quasi-Elastic Neutron Scattering investigations on the complexation of the local anesthetics Bupivacaine (BVC.HCl, C18H28N20.HCl.H2O) and Ropivacaine (RVC.HCl, C17H26N20.HCl.H2O) into the cyclic β-cyclodextrin oligosaccharide are presented. To conclude, the perspectives that the European Spallation Source brings to this subject are discussed.

  2. Structure of acetylcholine receptor dimer determined by neutron scattering and electron microscopy

    SciTech Connect

    Wise, D.S.; Schoenborn, B.P.; Karlin, A.

    1981-04-10

    Previous work has shown that the predominant native form of the acetylcholine receptor from the electric tissue of Torpedo californica is a dimer of M/sub r/ = 500,000, cross-linked by a disulfide bond between the largest (delta) of the five chains (..cap alpha../sub 2/..beta gamma..delta) that comprise the monomer. Small-angle neutron scattering of purified receptor dimer in Triton X-100 solution containing 18% D/sub 2/O, in which the Triton X-100 is contrast-matched, yields a radius of gyration of the dimer of 66 A. Based on the assumptions that the dimer is symmetrical and that the radius of gyration of the monomer does not change in forming dimer, this value, together with the radius of gyration of the receptor monomer (46 A), determined previously, allows the calculation of the distance separating the centers of neutron scattering density of monomers in a dimer; the result is 96 A. Electron microscopy of negatively stained dimers permits an independent measurement of the distance between the apparent centers of mass of the monomers; the average is 96 A, in agreement with the result of the neutron scattering analysis. The electron micrographs of dimer also permit the location of the delta chains at the region of contact of the monomers. A model for the receptor dimer consistent with all available structural information is presented.

  3. Concentration dependence of vibrational properties of bioprotectant/water mixtures by inelastic neutron scattering.

    PubMed

    Magazù, S; Migliardo, F; Ramirez-Cuesta, A J

    2007-02-22

    Neutron scattering has been demonstrated to be a powerful tool for characterizing the structure and dynamics of biological molecules and for investigating the physical and chemical mechanisms of biophysical processes. The aim of the present work is to investigate by inelastic neutron scattering (INS) the vibrational behaviour of a class of bioprotectant systems, such as homologous disaccharides, trehalose, maltose and sucrose, in water mixtures. INS measurements have been performed on trehalose/H2O, maltose/H2O and sucrose/H2O mixtures at very low temperature as a function of concentration by using the thermal original spectrometer with cylindrical analyzers (TOSCA) spectrometer at the ISIS Facility (DRAL, UK). The findings allow the analyses of the vibrational features of the INS spectra in order to study the effect of disaccharides on the H2O hydrogen-bonded tetrahedral network. The obtained neutron scattering findings point out that disaccharides, and in particular trehalose, have a destructuring effect on the water tetrahedral network, as emphasized by the analysis of the librational modes region from 50 to 130 meV energy transfer. On the other hand, the analysis of the bending modes region (130-225 meV) shows a locally ordered structure in the disaccharide/H2O mixtures.Finally, the observed experimental evidences are linked to the different bioprotective effectiveness of disaccharides as a function of concentration.

  4. Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

    NASA Astrophysics Data System (ADS)

    Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

    1995-04-01

    The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

  5. Quasielastic small-angle neutron scattering from heavy water solutions of cyclodextrins.

    PubMed

    Kusmin, André; Lechner, Ruep E; Saenger, Wolfram

    2011-01-14

    We present a model for quasielastic neutron scattering (QENS) by an aqueous solution of compact and inflexible molecules. This model accounts for time-dependent spatial pair correlations between the atoms of the same as well as of distinct molecules and includes all coherent and incoherent neutron scattering contributions. The extension of the static theory of the excluded volume effect [A. K. Soper, J. Phys.: Condens. Matter 9, 2399 (1997)] to the time-dependent (dynamic) case allows us to obtain simplified model expressions for QENS spectra in the low Q region in the uniform fluid approximation. The resulting expressions describe the quasielastic small-angle neutron scattering (QESANS) spectra of D(2)O solutions of native and methylated cyclodextrins well, yielding in particular translational and rotational diffusion coefficients of these compounds in aqueous solution. Finally, we discuss the full potential of the QESANS analysis (that is, beyond the uniform fluid approximation), in particular, the information on solute-solvent interactions (e.g., hydration shell properties) that such an analysis can provide, in principle.

  6. Object-oriented data analysis framework for neutron scattering experiments

    NASA Astrophysics Data System (ADS)

    Suzuki, Jiro; Nakatani, Takeshi; Ohhara, Takashi; Inamura, Yasuhiro; Yonemura, Masao; Morishima, Takahiro; Aoyagi, Tetsuo; Manabe, Atsushi; Otomo, Toshiya

    2009-02-01

    Materials and Life Science Facility (MLF) of Japan Proton Accelerator Research Complex (J-PARC) is one of the facilities that provided the highest intensity pulsed neutron and muon beams. The MLF computing environment design group organizes the computing environments of MLF and instruments. It is important that the computing environment is provided by the facility side, because meta-data formats, the analysis functions and also data analysis strategy should be shared among many instruments in MLF. The C++ class library, named Manyo-lib, is a framework software for developing data reduction and analysis softwares. The framework is composed of the class library for data reduction and analysis operators, network distributed data processing modules and data containers. The class library is wrapped by the Python interface created by SWIG. All classes of the framework can be called from Python language, and Manyo-lib will be cooperated with the data acquisition and data-visualization components through the MLF-platform, a user interface unified in MLF, which is working on Python language. Raw data in the event-data format obtained by data acquisition systems will be converted into histogram format data on Manyo-lib in high performance, and data reductions and analysis are performed with user-application software developed based on Manyo-lib. We enforce standardization of data containers with Manyo-lib, and many additional fundamental data containers in Manyo-lib have been designed and developed. Experimental and analysis data in the data containers can be converted into NeXus file. Manyo-lib is the standard framework for developing analysis software in MLF, and prototypes of data-analysis softwares for each instrument are being developed by the instrument teams.

  7. Magnetic scattering in the simultaneous measurement of small-angle neutron scattering and Bragg edge transmission from steel1

    PubMed Central

    Oba, Yojiro; Morooka, Satoshi; Ohishi, Kazuki; Sato, Nobuhiro; Inoue, Rintaro; Adachi, Nozomu; Suzuki, Jun-ichi; Tsuchiyama, Toshihiro; Gilbert, Elliot Paul; Sugiyama, Masaaki

    2016-01-01

    Pulsed neutron sources enable the simultaneous measurement of small-angle neutron scattering (SANS) and Bragg edge transmission. This simultaneous measurement is useful for microstructural characterization in steel. Since most steels are ferromagnetic, magnetic scattering contributions should be considered in both SANS and Bragg edge transmission analyses. An expression for the magnetic scattering contribution to Bragg edge transmission analysis has been derived. The analysis using this expression was applied to Cu steel. The ferrite crystallite size estimated from this Bragg edge transmission analysis with the magnetic scattering contribution was larger than that estimated using conventional expressions. This result indicates that magnetic scattering has to be taken into account for quantitative Bragg edge transmission analysis. In the SANS analysis, the ratio of magnetic to nuclear scattering contributions revealed that the precipitates consist of body-centered cubic Cu0.7Fe0.3 and pure Cu, which probably has 9R structure including elastic strain and vacancies. These results show that effective use of the magnetic scattering contribution allows detailed analyses of steel microstructure. PMID:27738416

  8. Current Status of the Experiment on Direct Measurement of Neutron-Neutron Scattering Length at the Reactor YAGUAR

    SciTech Connect

    Furman, W. I.; Muzichka, A. Yu.; Lychagin, E. V.; Nekhaev, G. V.; Sharapov, E. I.; Shvetsov, V. N.; Strelkov, A. V.; Crawford, B. E.; Stephenson, S. L.; Howell, C. R.; Tornow, W.; Kandiev, Ya.; Levakov, B. G.; Litvin, V. I.; Lyzhin, A. E.; Tchernukhin, Yu. I.; Mitchell, G. E.

    2009-03-31

    A new experiment was proposed in 2002 to perform the first direct measurement of neutron-neutron scattering on the powerful pulsed reactor YAGUAR located at Snezhinsk, Ural region, Russia. Extensive efforts were made to model the background conditions and to optimize the set-up design. To make the experiment feasible it was necessary to suppress the background from various origins by more than 16 orders of magnitude for thermal neutrons and 14 orders of magnitude for fast neutrons. In 2003 a channel was drilled under the reactor and equipped for time-of-flight measurements. During the next two years at this channel there were carried out a series of test experiments aimed at verifying the accuracy of the background modeling. Good agreement of the measured results with the calculated values enabled us to make the final design of the full scale set-up. During 2005-2006 the experimental system was manufactured. After vacuum tests at JINR the set-up was mounted at the YAGUAR reactor hall. In 2006-2007 calibration measurements with noble gases were performed. The results confirmed the validity of the modeling of the full scale experiment and verified the calibration. The first preliminary experiments for nn-scattering were performed in April 2008. These recent results are discussed.

  9. Charge-dependent conformations and dynamics of pamam dendrimers revealed by neutron scattering and molecular dynamics

    NASA Astrophysics Data System (ADS)

    Wu, Bin

    Neutron scattering and fully atomistic molecular dynamics (MD) are employed to investigate the structural and dynamical properties of polyamidoamine (PAMAM) dendrimers with ethylenediamine (EDA) core under various charge conditions. Regarding to the conformational characteristics, we focus on scrutinizing density profile evolution of PAMAM dendrimers as the molecular charge of dendrimer increases from neutral state to highly charged condition. It should be noted that within the context of small angle neutron scattering (SANS), the dendrimers are composed of hydrocarbon component (dry part) and the penetrating water molecules. Though there have been SANS experiments that studied the charge-dependent structural change of PAMAM dendrimers, their results were limited to the collective behavior of the aforementioned two parts. This study is devoted to deepen the understanding towards the structural responsiveness of intra-molecular polymeric and hydration parts separately through advanced contrast variation SANS data analysis scheme available recently and unravel the governing principles through coupling with MD simulations. Two kinds of acids, namely hydrochloric and sulfuric acids, are utilized to tune the pH condition and hence the molecular charge. As far as the dynamical properties, we target at understanding the underlying mechanism that leads to segmental dynamic enhancement observed from quasielstic neutron scattering (QENS) experiment previously. PAMAM dendrimers have a wealth of potential applications, such as drug delivery agency, energy harvesting medium, and light emitting diodes. More importantly, it is regarded as an ideal system to test many theoretical predictions since dendrimers conjugate both colloid-like globular shape and polymer-like flexible chains. This Ph.D. research addresses two main challenges in studying PAMAM dendrimers. Even though neutron scattering is an ideal tool to study this PAMAM dendrimer solution due to its matching temporal and

  10. Neutron scattering studies of crude oil viscosity reduction with electric field

    NASA Astrophysics Data System (ADS)

    Du, Enpeng

    Small-angle neutron scattering (SANS) is a very powerful laboratory technique for micro structure research which is similar to the small angle X-ray scattering (SAXS) and light scattering for microstructure investigations in various materials. In small-angle neutron scattering (SANS) technique, the neutrons are elastically scattered by changes of refractive index on a nanometer scale inside the sample through the interaction with the nuclei of the atoms present in the sample. Because the nuclei of all atoms are compact and of comparable size, neutrons are capable of interacting strongly with all atoms. This is in contrast to X-ray techniques where the X-rays interact weakly with hydrogen, the most abundant element in most samples. The SANS refractive index is directly related to the scattering length density and is a measure of the strength of the interaction of a neutron wave with a given nucleus. It can probe inhomogeneities in the nanometer scale from 1nm to 1000nm. Since the SANS technique probes the length scale in a very useful range, this technique provides valuable information over a wide variety of scientific and technological applications, including chemical aggregation, defects in materials, surfactants, colloids, ferromagnetic correlations in magnetism, alloy segregation, polymers, proteins, biological membranes, viruses, ribosome and macromolecules. Quoting the Nobel committee, when awarding the prize to C. Shull and B. Brockhouse in 1994: "Neutrons tell you where the atoms are and what the atoms do". At NIST, there is a single beam of neutrons generated from either reactor or pulsed neutron source and selected by velocity selector. The beam passes through a neutron guide then scattered by the sample. After the sample chamber, there are 2D gas detectors to collect the elastic scattering information. SANS usually uses collimation of the neutron beam to determine the scattering angle of a neutron, which results in an even lower signal-to-noise ratio for

  11. Outline of a proposal for a new neutron source: The pulsed neutron research facility

    SciTech Connect

    Brown, B.S.; Carpenter, J.M.; Kustom, R.L.

    1992-04-01

    Accelerator-based, pulsed spallation neutron sources have been performing neutron scattering research for about fifteen years. During this time beam intensities have increased by a factor of 100 and more than 50 spectrometers are now operating on four major sources worldwide. The pulsed sources have proven to be highly effective and complementary to reactor-based sources in that there are important scientific areas for which each type of source has unique capabilities. We describe a proposal for a new pulsed neutron facility based on a Fixed Field Alternating Gradient synchrotron. The specifications for this new machine, which are now only being formulated, are for an accelerator that will produce (100 {divided by} 200) {mu}A of time-averaged proton current at (500 {divided by} 1000) MeV, in short pulses at 30 Hz. Appropriate target and moderator systems and an array of scattering instruments will be provided to make the facility a full-blown research installation. The neutron source, named the Pulsed Neutron Research Facility (PNRF), will be as powerful as any pulsed source now operating in the world and will also act as a test bed for the Fixed Field Alternating Gradient Synchrotron concept as a basis for more powerful sources in the future. The peak thermal neutron flux in PNRF will be about 5{center dot}10{sup 15}n/cm{sup 2}{center dot}s.

  12. Outline of a proposal for a new neutron source: The pulsed neutron research facility

    SciTech Connect

    Brown, B.S.; Carpenter, J.M.; Kustom, R.L.

    1992-04-01

    Accelerator-based, pulsed spallation neutron sources have been performing neutron scattering research for about fifteen years. During this time beam intensities have increased by a factor of 100 and more than 50 spectrometers are now operating on four major sources worldwide. The pulsed sources have proven to be highly effective and complementary to reactor-based sources in that there are important scientific areas for which each type of source has unique capabilities. We describe a proposal for a new pulsed neutron facility based on a Fixed Field Alternating Gradient synchrotron. The specifications for this new machine, which are now only being formulated, are for an accelerator that will produce (100 {divided_by} 200) {mu}A of time-averaged proton current at (500 {divided_by} 1000) MeV, in short pulses at 30 Hz. Appropriate target and moderator systems and an array of scattering instruments will be provided to make the facility a full-blown research installation. The neutron source, named the Pulsed Neutron Research Facility (PNRF), will be as powerful as any pulsed source now operating in the world and will also act as a test bed for the Fixed Field Alternating Gradient Synchrotron concept as a basis for more powerful sources in the future. The peak thermal neutron flux in PNRF will be about 5{center_dot}10{sup 15}n/cm{sup 2}{center_dot}s.

  13. Preface: Proceedings of the 4th European Conference on Neutron Scattering (Lund, Sweden, 25 29 June 2007)

    NASA Astrophysics Data System (ADS)

    Rennie, Adrian R.

    2008-03-01

    Approximately 700 delegates came to the small university city of Lund in southern Sweden at the end of June 2007 to attend the 4th European Conference on Neutron Scattering. The majority of these participants are primarily interested in specific areas of condensed matter science and use neutron techniques as a powerful tool to study the structure and dynamic behaviour of materials. These range from liquids, superconductors, magnetic materials and archaeological artefacts. The diversity of scientific problems is reflected by the attendance of many laboratories with specializations in numerous different disciplines. The maturity of the technique is shown by the fact that neutron scattering is now applied widely in so many areas. Most results from neutron scattering experiements are published as articles that primarily relate to a specific scientific discipline in the context of problem oriented research. The neutron scattering conference provided an opportunity to exchange ideas between different fields. It is hoped that this collection of papers, from participants that submitted articles on applications of neutron scattering, will continue to promote the exchange of ideas for new studies, as was seen at the conference. The papers that describe instrumentation and advances in methods of neutron scattering will appear separately in Measurement Science and Technology Worldwide activity in developing new facilities for neutron scattering and the motivation for substantial projects, such as the new target station at the ISIS facility in the UK or the proposed European Spallation Source, comes from unique information obtained from working with neutrons. The results reported in the following papers show that there is substantial exciting work still to be performed as the community of users expands into new fields. The participants, as well as the organizers, are extremely grateful to the numerous sponsors that helped to make the conference a resounding success. We are

  14. Self-diffusion in molecular liquids: Medium-chain n-alkanes and coenzyme Q10 studied by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Smuda, Christoph; Busch, Sebastian; Gemmecker, Gerd; Unruh, Tobias

    2008-07-01

    A systematic time-of-flight quasielastic neutron scattering (TOF-QENS) study on diffusion of n-alkanes in a melt is presented for the first time. As another example of a medium-chain molecule, coenzyme Q10 is investigated in the same way. The data were evaluated both in the frequency and in the time domain. TOF-QENS data can be satisfactorily described by different models, and it turned out that the determined diffusion coefficients are largely independent of the applied model. The derived diffusion coefficients are compared with values measured by pulsed-field gradient nuclear magnetic resonance (PFG-NMR). With increasing chain length, an increasing difference between the TOF-QENS diffusion coefficient and the PFG-NMR diffusion coefficient is observed. This discrepancy in the diffusion coefficients is most likely due to a change of the diffusion mechanism on a nanometer length scale for molecules of medium-chain length.

  15. Neutrons for Catalysis: A Workshop on Neutron Scattering Techniques for Studies in Catalysis

    SciTech Connect

    Overbury, Steven {Steve} H; Coates, Leighton; Herwig, Kenneth W; Kidder, Michelle

    2011-10-01

    This report summarizes the Workshop on Neutron Scattering Techniques for Studies in Catalysis, held at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on September 16 and 17, 2010. The goal of the Workshop was to bring experts in heterogeneous catalysis and biocatalysis together with neutron scattering experimenters to identify ways to attack new problems, especially Grand Challenge problems in catalysis, using neutron scattering. The Workshop locale was motivated by the neutron capabilities at ORNL, including the High Flux Isotope Reactor (HFIR) and the new and developing instrumentation at the SNS. Approximately 90 researchers met for 1 1/2 days with oral presentations and breakout sessions. Oral presentations were divided into five topical sessions aimed at a discussion of Grand Challenge problems in catalysis, dynamics studies, structure characterization, biocatalysis, and computational methods. Eleven internationally known invited experts spoke in these sessions. The Workshop was intended both to educate catalyst experts about the methods and possibilities of neutron methods and to educate the neutron community about the methods and scientific challenges in catalysis. Above all, it was intended to inspire new research ideas among the attendees. All attendees were asked to participate in one or more of three breakout sessions to share ideas and propose new experiments that could be performed using the ORNL neutron facilities. The Workshop was expected to lead to proposals for beam time at either the HFIR or the SNS; therefore, it was expected that each breakout session would identify a few experiments or proof-of-principle experiments and a leader who would pursue a proposal after the Workshop. Also, a refereed review article will be submitted to a prominent journal to present research and ideas illustrating the benefits and possibilities of neutron methods for catalysis research.

  16. Pore accessibility by methane and carbon dioxide in coal as determined by neutron scattering

    SciTech Connect

    He, Lilin; Melnichenko, Yuri B; Mastalerz, Maria; Sakurovs, Richard; Radlinski, Andrzej Pawell; Blach, Tomasz P

    2012-01-01

    Contrast-matching ultrasmall-angle neutron scattering (USANS) and small-angle neutron scattering (SANS) techniques were used for the first time to determine both the total pore volume and the fraction of the pore volume that is inaccessible to deuterated methane, CD{sub 4}, in four bituminous coals in the range of pore sizes between {approx}10 {angstrom} and {approx}5 {micro}m. Two samples originated from the Illinois Basin in the U.S.A., and the other two samples were commercial Australian bituminous coals from the Bowen Basin. The total and inaccessible porosity were determined in each coal using both Porod invariant and the polydisperse spherical particle (PDSP) model analysis of the scattering data acquired from coals both in vacuum and at the pressure of CD{sub 4}, at which the scattering length density of the pore-saturating fluid is equal to that of the solid coal matrix (zero average contrast pressure). The total porosity of the coals studied ranged from 7 to 13%, and the volume of pores inaccessible to CD{sub 4} varied from {approx}13 to {approx}36% of the total pore volume. The volume fraction of inaccessible pores shows no correlation with the maceral composition; however, it increases with a decreasing total pore volume. In situ measurements of the structure of one coal saturated with CO{sub 2} and CD{sub 4} were conducted as a function of the pressure in the range of 1-400 bar. The neutron scattering intensity from small pores with radii less than 35 {angstrom} in this coal increased sharply immediately after the fluid injection for both gases, which demonstrates strong condensation and densification of the invading subcritical CO{sub 2} and supercritical methane in small pores.

  17. Pores in Marcellus Shale: A Neutron Scattering and FIB-SEM Study

    DOE PAGES

    Gu, Xin; Cole, David R.; Rother, Gernot; Mildner, David F. R.; Brantley, Susan L.

    2015-01-26

    The production of natural gas has become more and more important in the United States because of the development of hydraulic fracturing techniques, which significantly increase the permeability and fracture network of black shales. The pore structure of shale is a controlling factor for hydrocarbon storage and gas migration. In this work, we investigated the porosity of the Union Springs (Shamokin) Member of the Marcellus Formation from a core drilled in Centre County, PA, USA, using ultrasmall-angle neutron scattering (USANS), small-angle neutron scattering (SANS), focused ion beam scanning electron microscopy (FIB-SEM), and nitrogen gas adsorption. The scattering of neutrons bymore » Marcellus shale depends on the sample orientation: for thin sections cut in the plane of bedding, the scattering pattern is isotropic, while for thin sections cut perpendicular to the bedding, the scattering pattern is anisotropic. The FIB-SEM observations allow attribution of the anisotropic scattering patterns to elongated pores predominantly associated with clay. The apparent porosities calculated from scattering data from the bedding plane sections are lower than those calculated from sections cut perpendicular to the bedding. A preliminary method for estimating the total porosity from the measurements made on the two orientations is presented. This method is in good agreement with nitrogen adsorption for both porosity and specific surface area measurements. Neutron scattering combined with FIB-SEM reveals that the dominant nanosized pores in organic-poor, clay-rich shale samples are water-accessible sheetlike pores within clay aggregates. In contrast, bubble-like organophilic pores in kerogen dominate organic-rich samples. Lastly, developing a better understanding of the distribution of the water-accessible pores will promote more accurate models of water–mineral interactions during hydrofracturing.« less

  18. Pores in Marcellus Shale: A Neutron Scattering and FIB-SEM Study

    SciTech Connect

    Gu, Xin; Cole, David R.; Rother, Gernot; Mildner, David F. R.; Brantley, Susan L.

    2015-01-26

    The production of natural gas has become more and more important in the United States because of the development of hydraulic fracturing techniques, which significantly increase the permeability and fracture network of black shales. The pore structure of shale is a controlling factor for hydrocarbon storage and gas migration. In this work, we investigated the porosity of the Union Springs (Shamokin) Member of the Marcellus Formation from a core drilled in Centre County, PA, USA, using ultrasmall-angle neutron scattering (USANS), small-angle neutron scattering (SANS), focused ion beam scanning electron microscopy (FIB-SEM), and nitrogen gas adsorption. The scattering of neutrons by Marcellus shale depends on the sample orientation: for thin sections cut in the plane of bedding, the scattering pattern is isotropic, while for thin sections cut perpendicular to the bedding, the scattering pattern is anisotropic. The FIB-SEM observations allow attribution of the anisotropic scattering patterns to elongated pores predominantly associated with clay. The apparent porosities calculated from scattering data from the bedding plane sections are lower than those calculated from sections cut perpendicular to the bedding. A preliminary method for estimating the total porosity from the measurements made on the two orientations is presented. This method is in good agreement with nitrogen adsorption for both porosity and specific surface area measurements. Neutron scattering combined with FIB-SEM reveals that the dominant nanosized pores in organic-poor, clay-rich shale samples are water-accessible sheetlike pores within clay aggregates. In contrast, bubble-like organophilic pores in kerogen dominate organic-rich samples. Lastly, developing a better understanding of the distribution of the water-accessible pores will promote more accurate models of water–mineral interactions during hydrofracturing.

  19. Using neutron scattering to explore new magnetoelectric phenomena in both thin films and skyrmion lattices

    NASA Astrophysics Data System (ADS)

    White, Jonathan

    2014-03-01

    Neutron scattering continues to be an invaluable tool for exploring the microscopic magnetic properties of magnetoelectric (ME) and multiferroic materials. Here I will present studies where neutron scattering techniques less commonly used for studying MEs have provided pivotal insight into new ME coupling phenomena. Firstly, we have used polarized neutron reflectometry (PNR) in a study of multiferroic and strained orthorhombic (o-) LuMnO3 thin films. Unlike bulk o-LuMnO3 which is a commensurate antiferromagnet, the films display drastically different properties and are simultaneously incommensurately antiferromagnetic and ferromagnetic at low temperature. The pivotal PNR experiments allowed us to measure the spatial distribution of the ferromagnetic magnetization in the films, and show that the ferromagnetism is most pronounced close to the film-substrate interface which is highly strained due to the lattice mismatch. We could further show the ferromagnetism and antiferromagnetism in the film to be directly coupled, and so demonstrate the promising functional properties of these films. Secondly, we have used small-angle neutron scattering (SANS) to study the topologically protected magnetic spin vortices, or skyrmions, in the chiral-lattice ME insulator Cu2OSeO3. Until 2012, skyrmions had been observed only in (semi)conducting B20 compounds where it is known that they can be manipulated by conduction electrons. From our SANS experiments on Cu2OSeO3, we show that applied electric fields can control the skyrmion lattice orientation in insulators, and in an essentially lossless manner that is dependent on both the size and sign of the electric field. These results provide the first evidence for a the electric field control of topologically protected magnetism in bulk magnetoelectrics.

  20. Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals

    SciTech Connect

    Cygan, Randall T.; Daemen, Luke L.; Ilgen, Anastasia G.; Krumhansl, James L.; Nenoff, Tina M.

    2015-11-16

    The study of mineral–water interfaces is of great importance to a variety of applications including oil and gas extraction, gas subsurface storage, environmental contaminant treatment, and nuclear waste repositories. Understanding the fundamentals of that interface is key to the success of those applications. Confinement of water in the interlayer of smectite clay minerals provides a unique environment to examine the interactions among water molecules, interlayer cations, and clay mineral surfaces. Smectite minerals are characterized by a relatively low layer charge that allows the clay to swell with increasing water content. Montmorillonite and beidellite varieties of smectite were investigated to compare the impact of the location of layer charge on the interlayer structure and dynamics. Inelastic neutron scattering of hydrated and dehydrated cation-exchanged smectites was used to probe the dynamics of the interlayer water (200–900 cm–1 spectral region) and identify the shift in the librational edge as a function of the interlayer cation. Molecular dynamics simulations of equivalent phases and power spectra, derived from the resulting molecular trajectories, indicate a general shift in the librational behavior with interlayer cation that is generally consistent with the neutron scattering results for the monolayer hydrates. Both neutron scattering and power spectra exhibit librational structures affected by the location of layer charge and by the charge of the interlayer cation. Furthermore, divalent cations (Ba2+ and Mg2+) characterized by large hydration enthalpies typically exhibit multiple broad librational peaks compared to monovalent cations (Cs+ and Na+), which have relatively small hydration enthalpies.

  1. Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals

    DOE PAGES

    Cygan, Randall T.; Daemen, Luke L.; Ilgen, Anastasia G.; Krumhansl, James L.; Nenoff, Tina M.

    2015-11-16

    The study of mineral–water interfaces is of great importance to a variety of applications including oil and gas extraction, gas subsurface storage, environmental contaminant treatment, and nuclear waste repositories. Understanding the fundamentals of that interface is key to the success of those applications. Confinement of water in the interlayer of smectite clay minerals provides a unique environment to examine the interactions among water molecules, interlayer cations, and clay mineral surfaces. Smectite minerals are characterized by a relatively low layer charge that allows the clay to swell with increasing water content. Montmorillonite and beidellite varieties of smectite were investigated to comparemore » the impact of the location of layer charge on the interlayer structure and dynamics. Inelastic neutron scattering of hydrated and dehydrated cation-exchanged smectites was used to probe the dynamics of the interlayer water (200–900 cm–1 spectral region) and identify the shift in the librational edge as a function of the interlayer cation. Molecular dynamics simulations of equivalent phases and power spectra, derived from the resulting molecular trajectories, indicate a general shift in the librational behavior with interlayer cation that is generally consistent with the neutron scattering results for the monolayer hydrates. Both neutron scattering and power spectra exhibit librational structures affected by the location of layer charge and by the charge of the interlayer cation. Furthermore, divalent cations (Ba2+ and Mg2+) characterized by large hydration enthalpies typically exhibit multiple broad librational peaks compared to monovalent cations (Cs+ and Na+), which have relatively small hydration enthalpies.« less

  2. High-pressure/low-temperature neutron scattering of gas inclusion compounds: progress and prospects.

    PubMed

    Zhao, Yusheng; Xu, Hongwu; Daemen, Luke L; Lokshin, Konstantin; Tait, Kimberly T; Mao, Wendy L; Luo, Junhua; Currier, Robert P; Hickmott, Donald D

    2007-04-01

    Alternative energy resources such as hydrogen and methane gases are becoming increasingly important for the future economy. A major challenge for using hydrogen is to develop suitable materials to store it under a variety of conditions, which requires systematic studies of the structures, stability, and kinetics of various hydrogen-storing compounds. Neutron scattering is particularly useful for these studies. We have developed high-pressure/low-temperature gas/fluid cells in conjunction with neutron diffraction and inelastic neutron scattering instruments allowing in situ and real-time examination of gas uptake/release processes. We studied the formation of methane and hydrogen clathrates, a group of inclusion compounds consisting of frameworks of hydrogen-bonded H(2)O molecules with gas molecules trapped inside the cages. Our results reveal that clathrate can store up to four hydrogen molecules in each of its large cages with an intermolecular H(2)-H(2) distance of only 2.93 A. This distance is much shorter than that in the solid/metallic hydrogen (3.78 A), suggesting a strong densification effect of the clathrate framework on the enclosed hydrogen molecules. The framework-pressurizing effect is striking and may exist in other inclusion compounds such as metal-organic frameworks (MOFs). Owing to the enormous variety and flexibility of their frameworks, inclusion compounds may offer superior properties for storage of hydrogen and/or hydrogen-rich molecules, relative to other types of compounds. We have investigated the hydrogen storage properties of two MOFs, Cu(3)[Co(CN)(6)](2) and Cu(3)(BTC)(2) (BTC = benzenetricarboxylate), and our preliminary results demonstrate that the developed neutron-scattering techniques are equally well suited for studying MOFs and other inclusion compounds. PMID:17389387

  3. Inter-atomic force constants of BaF{sub 2} by diffuse neutron scattering measurement

    SciTech Connect

    Sakuma, Takashi Makhsun,; Sakai, Ryutaro; Xianglian; Takahashi, Haruyuki; Basar, Khairul; Igawa, Naoki; Danilkin, Sergey A.

    2015-04-16

    Diffuse neutron scattering measurement on BaF{sub 2} crystals was performed at 10 K and 295 K. Oscillatory form in the diffuse scattering intensity of BaF{sub 2} was observed at 295 K. The correlation effects among thermal displacements of F-F atoms were obtained from the analysis of oscillatory diffuse scattering intensity. The force constants among neighboring atoms in BaF{sub 2} were determined and compared to those in ionic crystals and semiconductors.

  4. Neutron Scattering Studies of Vortex Matter in Type-II Superconductors

    SciTech Connect

    Xinsheng Ling

    2012-02-02

    The proposed program is an experimental study of the fundamental properties of Abrikosov vortex matter in type-II superconductors. Most superconducting materials used in applications such as MRI are type II and their transport properties are determined by the interplay between random pinning, interaction and thermal fluctuation effects in the vortex state. Given the technological importance of these materials, a fundamental understanding of the vortex matter is necessary. The vortex lines in type-II superconductors also form a useful model system for fundamental studies of a number of important issues in condensed matter physics, such as the presence of a symmetry-breaking phase transition in the presence of random pinning. Recent advances in neutron scattering facilities such as the major upgrade of the NIST cold source and the Spallation Neutron Source are providing unprecedented opportunities in addressing some of the longstanding issues in vortex physics. The core component of the proposed program is to use small angle neutron scattering and Bitter decoration experiments to provide the most stringent test of the Bragg glass theory by measuring the structure factor in both the real and reciprocal spaces. The proposed experiments include a neutron reflectometry experiment to measure the precise Q-dependence of the structure factor of the vortex lattice in the Bragg glass state. A second set of SANS experiments will be on a shear-strained Nb single crystal for testing a recently proposed theory of the stability of Bragg glass. The objective is to artificially create a set of parallel grain boundaries into a Nb single crystal and use SANS to measure the vortex matter diffraction pattern as a function of the changing angle between the applied magnetic field to the grain boundaries. The intrinsic merits of the proposed work are a new fundamental understanding of type-II superconductors on which superconducting technology is based, and a firm understanding of phases

  5. Biomolecular motion characterization by a self-distribution-function procedure in elastic incoherent neutron scattering

    NASA Astrophysics Data System (ADS)

    Magazù, Salvatore; Maisano, Giacomo; Migliardo, Federica; Benedetto, Antonio

    2009-04-01

    In the present paper we first focus on the role of the instrumental resolution in elastic incoherent neutron scattering (EINS) where the connection between the self-distribution function (SDF) and the measured EINS intensity profile is highlighted. Second we show how the SDF procedure, previously introduced, allows both the total and the partial mean-square displacement evaluations through the total and the partial SDFs. Finally, we compare the SDF and the Gaussian procedures, by applying the two approaches to EINS data collected, by the IN13 backscattering spectrometer (Institute Laue-Langevin, Grenoble), on aqueous mixtures of two homologous disaccharides, i.e., sucrose and trehalose, and on myoglobin.

  6. Characterization of molecular motions in biomolecular systems by elastic incoherent neutron scattering

    NASA Astrophysics Data System (ADS)

    Magazú, Salvatore; Maisano, Giacomo; Migliardo, Federica; Galli, Giovanni; Benedetto, Antonio; Morineau, Denis; Affouard, F.; Descamps, M.

    2008-10-01

    In the present work the role played by the instrumental resolution function in elastic incoherent neutron scattering (EINS) experiment is discussed. An important result consists in the definition of an equivalent time t*, which depends both on the characteristic system time and on the resolution time, for which the spatial Fourier transform of EINS intensity profile and the self-distribution function (SDF) evaluated at t =t* are proportional. Then the equivalent time t* is introduced in the SDF procedure, an operational recipe for the mean square displacement determination. The new revised procedure is applied on data of myoglobin in trehalose dry environment and of hydrated homologous disaccharides (sucrose and trehalose).

  7. The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica.

    PubMed

    McFarlane, Andrew R; Geller, Hannah; Silverwood, Ian P; Cooper, Richard I; Watkin, David J; Parker, Stewart F; Winfield, John M; Lennon, David

    2016-06-29

    A modern industrial route for the manufacture of methyl methacrylate involves the reaction of methyl propanoate and formaldehyde over a silica-supported Cs catalyst. Although the process has been successfully commercialised, little is known about the surface interactions responsible for the forward chemistry. This work concentrates upon the interaction of methyl propanoate over a representative silica. A combination of infrared spectroscopy, inelastic neutron scattering, DFT calculations, X-ray diffraction and temperature-programmed desorption is used to deduce how the ester interacts with the silica surface. PMID:27182815

  8. Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data

    NASA Astrophysics Data System (ADS)

    Flammini, D.; Pietropaolo, A.; Senesi, R.; Andreani, C.; McBride, F.; Hodgson, A.; Adams, M. A.; Lin, L.; Car, R.

    2012-01-01

    The spherical momentum distribution of the protons in ice is extracted from a high resolution deep inelastic neutron scattering experiment. Following a recent path integral Car-Parrinello molecular dynamics study, data were successfully interpreted in terms of an anisotropic Gaussian model, with a statistical accuracy comparable to that of the model independent scheme used previously, but providing more detailed information on the three dimensional potential energy surface experienced by the proton. A recently proposed theoretical concept is also employed to directly calculate the mean force from the experimental neutron Compton profile, and to evaluate the accuracy required to unambiguously resolve and extract the effective proton potential from the experimental data.

  9. Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data.

    PubMed

    Flammini, D; Pietropaolo, A; Senesi, R; Andreani, C; McBride, F; Hodgson, A; Adams, M A; Lin, L; Car, R

    2012-01-14

    The spherical momentum distribution of the protons in ice is extracted from a high resolution deep inelastic neutron scattering experiment. Following a recent path integral Car-Parrinello molecular dynamics study, data were successfully interpreted in terms of an anisotropic Gaussian model, with a statistical accuracy comparable to that of the model independent scheme used previously, but providing more detailed information on the three dimensional potential energy surface experienced by the proton. A recently proposed theoretical concept is also employed to directly calculate the mean force from the experimental neutron Compton profile, and to evaluate the accuracy required to unambiguously resolve and extract the effective proton potential from the experimental data. PMID:22260600

  10. Toward a resolution of the neutron-neutron scattering-length issue

    NASA Astrophysics Data System (ADS)

    Howell, C. R.; Chen, Q.; Carman, T. S.; Hussein, A.; Gibbs, W. R.; Gibson, B. F.; Mertens, G.; Moore, C. F.; Morris, C.; Obst, A.; Pasyuk, E.; Roper, C. D.; Salinas, F.; Slaus, I.; Sterbenz, S.; Tornow, W.; Walter, R. L.; Whiteley, C. R.; Whitton, M.

    1998-12-01

    We report a high-precision determination of the 1S0 neutron-neutron scattering length (ann) using the 2H(π-,nγ)n reaction. The value obtained in the present work is -18.50+/- 0.05 (statistical) +/- 0.44 (systematic) +/- 0.30 (theoretical) fm, which is consistent with the values from previous measurements. Combining our result with previous measurements reduces the total uncertainty in the world average of ann to +/-0.4 fm, matching the accuracy to which the charge-symmetric parameter app is determined.

  11. Analysis of C-S-H gel and cement paste by small-angle neutron scattering

    SciTech Connect

    Allen, Andrew J. . E-mail: andrew.allen@nist.gov; Thomas, Jeffrey J. . E-mail: jthomas@northwestern.edu

    2007-03-15

    The role of small-angle X-ray and neutron scattering (SAXS and SANS) in the characterization of cement is briefly reviewed. The unique information obtainable from SANS analysis of C-S-H gel in hydrating cement is compared with that obtainable by other neutron methods. Implications for the nature of C-S-H gel, as detected by SANS, are considered in relation to current models. Finally, the application of the SANS method to cement paste is demonstrated by analyzing the effects of calcium chloride acceleration and sucrose retardation on the resulting hydrated microstructure.

  12. Inelastic neutron scattering study of light-induced dynamics of a photosynthetic membrane system

    SciTech Connect

    Furrer, A.; Stoeckli, A.

    2010-01-15

    Inelastic neutron scattering was employed to study photoeffects on the molecular dynamics of membranes of the photosynthetic bacterium Rhodopseudomonas viridis. The main photoactive parts of this biomolecular system are the chlorophyll molecules whose dynamics were found to be affected under illumination by visible light in a twofold manner. First, vibrational modes are excited at energies of 12(2) and 88(21) cm{sup -1}. Second, a partial 'freezing' of rotational modes is observed at energies of 1.2(3) and 2.9(5) cm{sup -1}. These results are attributed to a possible coupling between molecular motions and particular mechanisms in the photosynthetic process.

  13. High-frequency collective excitations in molten and glassy Te studied by inelastic neutron scattering

    SciTech Connect

    Ruiz-Martin, M. D.; Jimenez-Ruiz, M.; Bermejo, F. J.

    2006-03-01

    The spectra of collective excitations of liquid and glassy tellurium have been studied by means of inelastic neutron scattering. Here we report on the dynamics of liquid Te as measured at two different temperatures, just above melting (T{sub m}=723 K) and at {approx}1000 K as well as the glass that is studied at room temperature. Estimates for the velocity of propagating excitations for both temperatures have been obtained from the experimental data, and a contrasting behavior is found with respect to anomalies shown by the adiabatic sound velocity measured by ultrasound methods. The origin of such differences is finally discussed.

  14. Direct Observation Of Nanoparticle-Surfactant Interactions Using Small Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Kumar, Sugam; Aswal, V. K.

    2010-12-01

    Interactions of anionic silica nanoparticles with anionic, cationic and nonionic surfactants have directly been studied by contrast variation small angle neutron scattering (SANS). The measurements are performed on 1 wt% of both silica nanoparticles and surfactants of anionic sodium dodecyle sulphate (SDS), cationic dodecyltrimethyl ammonium bromide (DTAB) and non-ionic polyoxyethylene 10 lauryl ether (C12E10) in aqueous solution. We show that there is no direct interaction in the case of SDS with silica particles, whereas strong interaction for DTAB leads to the aggregation of silica particles. The interaction of C12E10 is found through the micelles adsorbed on the silica particles.

  15. Biopolymer deuteration for neutron scattering and other isotope-sensitive techniques.

    PubMed

    Russell, Robert A; Garvey, Christopher J; Darwish, Tamim A; Foster, L John R; Holden, Peter J

    2015-01-01

    The use of microbial biosynthesis to produced deuterated recombinant proteins is a well-established practice in investigations of the relationship between molecular structure and function using neutron scattering and nuclear magnetic resonance spectroscopy. However, there have been few reports of using microbial synthetic capacity to produce labeled native biopolymers. Here, we describe methods for the production of deuterated polyhydroxyalkanoate biopolyesters in bacteria, the polysaccharide chitosan in the yeast Pichia pastoris, and cellulose in the bacterium Gluconacetobacter xylinus. The resulting molecules offer not only multiple options in creating structural contrast in polymer blends and composites in structural studies but also insight into the biosynthetic pathways themselves. PMID:26577729

  16. Synthesis and characterization of nanophase zirconia : reverse micelle method and neutron scattering study.

    SciTech Connect

    Li, X.

    1998-11-23

    Zirconia is an important transition-metal oxide for catalytic applications. It has been widely used in automotive exhaust treatment, methanol synthesis, isomerization, alkylation, etc. [1]. Nanophase materials have unique physiochemical properties such as quantum size effects, high surface area, uniform morphology, narrow size distribution, and improvement of sintering rates[2]. Microemulsion method provides the means for controlling the microenvironment under which specific chemical reactions may occur in favoring the formation of homogeneous, nanometer-size particles. In this paper, we report the synthesis of nanophase zirconia and the characterization of the microemulsions as well as the powders by small- and wide-angle neutron scattering techniques.

  17. Investigation of the paramagnetic phase of bcc iron using polarized neutron scattering. [Fe (4%-Si)

    SciTech Connect

    Wicksted, J.P.; Shirane, G.; Steinsvoll, O.

    1983-01-01

    Recent neutron scattering experiments on Ni and Fe (4%-Si) above T/sub c/ have demonstrated that a simple paramagnetic scattering function S(Q..omega..) proportional to 1/(kappa/sub 1//sup 2/ + q/sup 2/).GAMMA/(GAMMA/sup 2/ + ..omega../sup 2/) can explain the persistent spin wave ridges previously reported by Lynn and Mook. We present our new polarized beam results on pure Fe and describe in some detail the special problems associated with the unpolarized beam studies of magnetic cross sections at high temperatures.

  18. Effect of Dzyaloshinski-Moriya interaction on elastic small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Michels, Andreas; Mettus, Denis; Honecker, Dirk; Metlov, Konstantin L.

    2016-08-01

    For magnetic materials containing many lattice imperfections (e.g., nanocrystalline magnets), the relativistic Dzyaloshinski-Moriya (DM) interaction may result in nonuniform spin textures due to the lack of inversion symmetry at interfaces. Within the framework of the continuum theory of micromagnetics, we explore the impact of the DM interaction on the elastic magnetic small-angle neutron scattering (SANS) cross section. It is shown that the DM interaction gives rise to a polarization-dependent asymmetric term in the spin-flip SANS cross section. Analysis of this feature may provide a means to determine the DM constant.

  19. Small Angle Neutron Scattering Observation of Chain Retraction after a Large Step Deformation

    SciTech Connect

    Blanchard, A.; Heinrich, M.; Pyckhout-Hintzen, W.; Richter, D.; Graham, R.S.; Likhtman, A.E.; McLeish, T.C.B.; Read, D.J.; Straube, E.; Kohlbrecher, J.

    2005-10-14

    The process of retraction in entangled linear chains after a fast nonlinear stretch was detected from time-resolved but quenched small angle neutron scattering (SANS) experiments on long, well-entangled polyisoprene chains. The statically obtained SANS data cover the relevant time regime for retraction, and they provide a direct, microscopic verification of this nonlinear process as predicted by the tube model. Clear, quantitative agreement is found with recent theories of contour length fluctuations and convective constraint release, using parameters obtained mainly from linear rheology. The theory captures the full range of scattering vectors once the crossover to fluctuations on length scales below the tube diameter is accounted for.

  20. Neutron scatter and diffraction techniques applied to nucleosome and chromatin structure.

    PubMed

    Bradbury, E M; Baldwin, J P

    1986-12-01

    Neutron scatter and diffraction techniques have made substantial contributions to our understanding of the structure of the nucleosome, the structure of the 10-nm filament, the "10-nm----30-nm" filament transition, and the structure of the "34-nm" supercoil or solenoid of nucleosomes. Neutron techniques are unique in their properties, which allows for the separation of the spatial arrangements of histones and DNA in nucleosomes and chromatin. They have equally powerful applications in structural studies of any complex two-component biological system. A major success for the application of neutron techniques was the first clear proof that DNA was located on the outside of the histone octamer in the core particle. A full analysis of the neutron-scatter data gave the parameters of Table 3 and the low-resolution structure of the core particle in solution shown in Fig. 6. Initial low-resolution X-ray diffraction studies of core particle crystals gave a model with a lower DNA pitch of 2.7 nm. Higher-resolution X-ray diffraction studies now give a structure with a DNA pitch of 3.0 nm and a hole of 0.8 nm along the axis of the DNA supercoil. The neutron-scatter solution structure and the X-ray crystal structure of the core particle are thus in full agreement within the resolution of the neutron-scatter techniques. The model for the chromatosome is largely based on the structural parameters of the DNA supercoil in the core particle, nuclease digestion results showing protection of a 168-bp DNA length by histone H1 and H1 peptide, and the conformational properties of H1. The path of the DNA outside the chromatosome is not known, and this information is crucial for our understanding of higher chromatin structure. The interactions of the flexible basic and N- and C-terminal regions of H1 within chromatin and how these interactions are modulated by H1 phosphorylation are not known. The N- and C-terminal regions of H1 represent a new type of protein behavior, i.e., extensive

  1. International Conference on Surface X-ray and Neutron Scattering (SXNS-11)

    SciTech Connect

    Michael J. Bedzyk

    2011-06-17

    The 11th International Surface X-ray and Neutron Scattering (SXNS) Conference was held on July 13-17, 2010, on the Northwestern University (NU) campus, in Evanston Illinois and hosted by the NU Materials Research Science and Engineering Center. This biennial conference brought together a community of 164 attendees from 16 countries. The field now makes use of a broad range of new experimental capabilities that have been made possible through the development of increasingly brilliant X-ray and neutron sources around the world, including third generation synchrotron sources, neutron reactor and spallation sources, as well as the recent development of X-ray lasers.

  2. Neutron scattering investigations of the partially ordered pyrochlore Tb2Sn2O7

    SciTech Connect

    Gardner, Jason; Ehlers, Georg; Rule, K; Qiu, Y.; Moskvin, E; Kiefer, K; Gerischer, S

    2009-01-01

    Neutron scattering measurements have been performed on polycrystalline Tb{sub 2}Sn{sub 2}O{sub 7} at temperatures above and below that of the phase transition, T{sub N} = 0.87 K, to investigate further the spin dynamics in the magnetically ordered state. In particular, new neutron spin echo results are presented showing a dependence on Q in the dynamics. We show evidence of the coexistence of static ferromagnetism and dynamically fluctuating spins down to 30 mK and we make a comparison of this partially ordered system to the spin liquid Tb{sub 2}Sn{sub 2}O{sub 7}.

  3. Diffusion of water in nano-porous polyamide membranes: Quasielastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Sharma, V. K.; Mitra, S.; Singh, P.; Jurányi, F.; Mukhopadhyay, R.

    2010-10-01

    Dynamics of water sorbed in a reverse osmosis polyamide membrane (ROPM) as studied by quasielastic neutron scattering (QENS) is reported here. The trimesoylchloride-m-phenylene diamine based ROPM is synthesized by interfacial polymerization technique. QENS data indicates that translational motion of water confined in ROPM gets modified compared to bulk water whereas rotational motion remains unaltered. Translational motion of water in ROPM is found to follow random jump diffusion with lower diffusivity compared to bulk water. Translational diffusivity does not show the Arrhenius behaviour.

  4. Study of Nano-Precipitates Using Small-Angle Neutron Scattering

    SciTech Connect

    Chen, Wei-Ren

    2008-01-01

    Small-Angle-Neutron-Scattering (SANS) experiments were performed on a Ni-based nano-precipitate strengthened superalloy. A theoretical model for SANS absolute intensity distribution, I(Q), was developed to extract the structural properties. During the deformation process, a change in the morphology of precipitates was discovered. However, the average inter-precipitate distance and the average volume of precipitate were found to remain invariant. This microstructural information resolved by SANS is in good agreement with the results obtained from the quantitative transmission-electron-microscopy (TEM) image analysis.

  5. Neutron Scattering Studies of Pre-Transitional Effects in Solid-Solid Phase Transformations

    SciTech Connect

    Shapiro, S. M.

    1999-06-30

    Neutron scattering studies have played a fundamental role in understanding solid-solid phase transformations, particularly in studying the lattice dynamical behavior associated with precursor effects. A review of the studies performed on solids exhibiting Martensitic transformations is given below. The mode softening and associated elastic diffuse scattering, previously observed in NiAl alloys, will be discussed as well as more recent work on Ni{sub 2}MnGa, a system exhibiting magnetic order as well as a Martensitic transformation. Also, new results on the precursor effects in ordered and disordered FePt alloys will be presented.

  6. Small angle neutron scattering studies of HbA in concentrated solutions.

    PubMed Central

    Krueger, S; Chen, S H; Hofrichter, J; Nossal, R

    1990-01-01

    Differential cross-sections for neutrons scattered by normal human hemoglobin have been determined over the range of concentrations from 2 to approximately 35 weight percent. Data are compared with structure factors calculated from models of monodisperse hard spheres interacting through a screened Coulomb potential. Good agreement is noted when the volume fraction eta is adjusted during multivariate fitting of data, but the fitted value of eta is always lower than expected from the known Hb concentration of the samples. Calculations of cross-sections for polydisperse scatterers suggest that the samples may contain oligomers of the fundamental tetrameric Hb molecule. PMID:2207261

  7. Small angle X-ray and neutron scattering on cadmium sulfide nanoparticles in silicate glass

    NASA Astrophysics Data System (ADS)

    Kuznetsova, Yu. V.; Rempel, A. A.; Meyer, M.; Pipich, V.; Gerth, S.; Magerl, A.

    2016-08-01

    Small angle X-ray and neutron scattering on Cd and S doped glass annealed at 600 °C shows after the first 12 h nucleation and growth of spherical CdS nanoparticles with a radius of up to 34±4 Å. After the nucleation is completed after 24 h, further growth in this amorphous environment is governed by oriented particle attachment mechanism as found for a liquid medium. Towards 48 h the particle shape has changed into spheroidal with short and long axis of 40±2 Å and 120±2 Å, respectively.

  8. Study of chemically unfolded β-casein by means of small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Aschi, Adel; Gharbi, Abdelhafidh; Daoud, Mohamed; Douillard, Roger; Calmettes, Patrick

    2007-01-01

    β-casein is a flexible amphiphilic milk protein which forms an unfolded conformation in presence of very high denaturant concentrations. The structure of β-casein formed at the bulk was studied by small-angle neutron scattering (SANS). The value of the second virial coefficient of the protein solutions indicates that the interactions between the polypeptide chain and solvent are repulsive. The protein conformation is similar to an excluded volume chain. The corresponding values of the contour length, L, the statistical length, b and the apparent radius of the chain cross-section, Rc are given.

  9. Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering.

    PubMed

    Kohagen, Miriam; Mason, Philip E; Jungwirth, Pavel

    2016-03-01

    Modeled ions, described by nonpolarizable force fields, can suffer from unphysical ion pairing and clustering in aqueous solutions well below their solubility limit. The electronic continuum correction takes electronic polarization effects of the solvent into account in an effective way by scaling the charges on the ions, resulting in a much better description of the ionic behavior. Here, we present parameters for the sodium ion consistent with this effective polarizability approach and in agreement with experimental data from neutron scattering, which could be used for simulations of complex aqueous systems where polarization effects are important.

  10. Form fluctuations of polymer loaded spherical microemulsions studied by neutron scattering and dielectric spectroscopy

    NASA Astrophysics Data System (ADS)

    Kuttich, B.; Falus, P.; Grillo, I.; Stühn, B.

    2014-08-01

    We investigate the structure and shell dynamics of the droplet phase in water/AOT/octane microemulsions with polyethyleneglycol (MW = 1500) molecules loaded in the droplets. Size and polydispersity of the droplets is determined with small angle X-ray scattering and small angle neutron scattering experiments. Shell fluctuations are measured with neutron spin echo spectroscopy and related to the dynamic percolation seen in dielectric spectroscopy. Shell fluctuations are found to be well described by the bending modulus of the shell and the viscosities inside and outside the droplets. Addition of the polymer decreases the modulus for small droplets. For large droplets the opposite is found as percolation temperature shifts to higher values.

  11. Dynamics of biopolymers on nanomaterials studied by quasielastic neutron scattering and MD simulations

    NASA Astrophysics Data System (ADS)

    Dhindsa, Gurpreet K.

    Neutron scattering has been proved to be a powerful tool to study the dynamics of biological systems under various conditions. This thesis intends to utilize neutron scattering techniques, combining with MD simulations, to develop fundamental understanding of several biologically interesting systems. Our systems include a drug delivery system containing Nanodiamonds with nucleic acid (RNA), and two specific model proteins, beta-Casein and Inorganic Pyrophosphatase (IPPase). RNA and nanodiamond (ND) both are suitable for drug-delivery applications in nano-biotechnology. The architecturally flexible RNA with catalytic functionality forms nanocomposites that can treat life-threatening diseases. The non-toxic ND has excellent mechanical and optical properties and functionalizable high surface area, and thus actively considered for biomedical applications. In this thesis, we utilized two tools, quasielastic neutron scattering (QENS) and Molecular Dynamics Simulations to probe the effect of ND on RNA dynamics. Our work provides fundamental understanding of how hydrated RNA motions are affected in the RNA-ND nanocomposites. From the experimental and Molecular Dynamics Simulation (MD), we found that hydrated RNA motion is faster on ND surface than a freestanding one. MD Simulation results showed that the failure of Stokes Einstein relation results the presence of dynamic heterogeneities in the biomacromolecules. Radial pair distribution function from MD Simulation confirmed that the hydrophilic nature of ND attracts more water than RNA results the de-confinement of RNA on ND. Therefore, RNA exhibits faster motion in the presence of ND than freestanding RNA. In the second project, we studied the dynamics of a natively disordered protein beta-Casein which lacks secondary structures. In this study, the temperature and hydration effects on the dynamics of beta-Casein are explored by Quasielastic Neutron Scattering (QENS). We investigated the mean square displacement (MSD) of

  12. Mantid - Data Analysis and Visualization Package for Neutron Scattering and $\\mu SR$ Experiments

    SciTech Connect

    Arnold, Owen; Bilheux, Jean-Christophe; Borreguero Calvo, Jose M; Buts, Alex; Campbell, Stuart I; Doucet, Mathieu; Draper, Nicholas J; Ferraz Leal, Ricardo F; Gigg, Martyn; Lynch, Vickie E; Mikkelson, Dennis J; Mikkelson, Ruth L; Miller, Ross G; Perring, Toby G; Peterson, Peter F; Ren, Shelly; Reuter, Michael A; Savici, Andrei T; Taylor, Jonathan W; Taylor, Russell J; Zhou, Wenduo; Zikovsky, Janik L

    2014-11-01

    The Mantid framework is a software solution developed for the analysis and visualization of neutron scattering and muon spin measurements. The framework is jointly developed by a large team of software engineers and scientists at the ISIS Neutron and Muon Facility and the Oak Ridge National Laboratory. The objective of the development is to improve software quality, both in terms of performance and ease of use, for the the user community of large scale facilities. The functionality and novel design aspects of the framework are described.

  13. Structural characterization of phosphatidylcholine-diacylglycerol system by neutron scattering and X-ray diffraction

    NASA Astrophysics Data System (ADS)

    Takahashi, H.; Nagura, K.; Imai, M.; Matsushita, Y.; Hatta, I.

    Diacylglycerol (DAG) is recognized as one of the most important lipids for biological functions of cell membranes. In order to understand the functions of DAG, it is indispensable to study the effect of DAG on phosphatidylcholine (PC), which is a main lipid component of biomembranes. Here we report neutron-scattering data of sonicated PC/DAG vesicles and X-ray-diffraction data of oriented PC/DAG multilamellar systems. These data imply that addition of DAG induces a change in the tilt angle of lipid molecules and that, as a result, an increase of the membrane thickness is induced.

  14. Myelin basic protein reduces molecular motions in DMPA, an elastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Natali, F.; Gliozzi, A.; Rolandi, R.; Cavatorta, P.; Deriu, A.; Fasano, A.; Riccio, P.

    2001-07-01

    We have studied the effect of physiological amounts of myelin basic protein (MBP) on pure dimyristoyl L- α-phosphatidic acid (DMPA) vesicles using the elastic neutron scattering technique. Elastic scans have been performed in a wide temperature range (20-300 K). In the lower temperature region the behaviour of the integrated elastic intensity was the typical one of harmonic systems. The analysis of the Q and T dependence performed in terms of an asymmetric double well potential clearly showed that the effect of the protein consisted in a significant reduction of the conformational mobility of the DMPA bilayers and in the stabilisation of the membrane.

  15. Three Classes of Motion in the Dynamic Neutron-Scattering Susceptibility of a Globular Protein

    SciTech Connect

    Hong, Liang; Lindner, Benjamin; Smolin, Nikolai; Sokolov, Alexei P; Smith, Jeremy C

    2011-01-01

    A simplified description of the 295 K dynamics of a globular protein over a wide frequency range (1 1000 GHz) is obtained by combining neutron scattering of lysozyme with molecular dynamics simulation. The molecular dynamics simulation agrees quantitatively with experiment for both the protein and the hydration water and shows that, whereas the hydration water molecules subdiffuse, the protein atoms undergo confined motion decomposable into three distinct classes: localized diffusion, methyl group rotations, and jumps. Each of the three classes gives rise to a characteristic neutron susceptibility signal.

  16. Determination of functional collective motions in a protein at atomic resolution using coherent neutron scattering

    PubMed Central

    Hong, Liang; Jain, Nitin; Cheng, Xiaolin; Bernal, Ana; Tyagi, Madhusudan; Smith, Jeremy C.

    2016-01-01

    Protein function often depends on global, collective internal motions. However, the simultaneous quantitative experimental determination of the forms, amplitudes, and time scales of these motions has remained elusive. We demonstrate that a complete description of these large-scale dynamic modes can be obtained using coherent neutron-scattering experiments on perdeuterated samples. With this approach, a microscopic relationship between the structure, dynamics, and function in a protein, cytochrome P450cam, is established. The approach developed here should be of general applicability to protein systems. PMID:27757419

  17. Small angle neutron scattering from nanocrystalline Pd and Co compacted at elevated temperatures

    SciTech Connect

    Sanders, P.G.; Weertman, J.R.; Barker, J.G.; Siegel, R.W.

    1994-05-01

    Nanocrystalline (n-) Cu and Pd, prepared by inert gas condensation and in situ room temperature (RT) and elevated temperature (warm) compactions, have been studied by small angle neutron scattering (SANS). Previous work on RT compacted and subsequently annealed n-Pd seemed to show that all the scattering could be accounted for by a distribution of pores. Analysis of more extensive SANS measurements, together with results of prompt gamma activation analysis, indicates that the SANS can be explained by the presence of pores and hydrogen. Warm compaction reduces the hydrogen impurity level, while increasing the bulk density and decreasing the pore size. This can lead to a dramatic hardness increase in these materials.

  18. Modeling of relay helix functional dynamics and feasibility of experimental verification by neutron scattering

    NASA Astrophysics Data System (ADS)

    Satarić, Miljko V.; Zdravković, Slobodan; Tuszyński, Jack A.

    2011-12-01

    Cellular long-range transport involves motor proteins (MPs) (especially, kinesin and myosin) which contain a so-called relay helix. Its motion is of crucial importance to the conversion of chemical energy released in ATP hydrolysis into the coordinated mechanical movement of the entire motor protein. In this paper, we propose two combined nonlinear mechanisms for this particular functional activity and suggest the application of neutron scattering assays to experimentally determine the incoherent dynamic structure factor S(q ,ω). We argue that this type of experiment is not only feasible but it could offer significant insights into the mechanism of MP function at a molecular level.

  19. Internal dynamics of F-actin and myosin subfragment-1 studied by quasielastic neutron scattering

    SciTech Connect

    Matsuo, Tatsuhito; Arata, Toshiaki; Oda, Toshiro; Nakajima, Kenji; Ohira-Kawamura, Seiko; Kikuchi, Tatsuya; Fujiwara, Satoru

    2015-04-10

    Various biological functions related to cell motility are driven by the interaction between the partner proteins, actin and myosin. To obtain insights into how this interaction occurs, the internal dynamics of F-actin and myosin subfragment-1 (S1) were characterized by the quasielastic neutron scattering measurements on the solution samples of F-actin and S1. Contributions of the internal motions of the proteins to the scattering spectra were separated from those of the global macromolecular diffusion. Analysis of the spectra arising from the internal dynamics showed that the correlation times of the atomic motions were about two times shorter for F-actin than for S1, suggesting that F-actin fluctuates more rapidly than S1. It was also shown that the fraction of the immobile atoms is larger for S1 than for F-actin. These results suggest that F-actin actively facilitates the binding of myosin by utilizing the more frequent conformational fluctuations than those of S1. - Highlights: • We studied the internal dynamics of F-actin and myosin S1 by neutron scattering. • The correlation times of the atomic motions were smaller for F-actin than for S1. • The fraction of the immobile atoms was also smaller for F-actin than for S1. • Our results suggest that mobility of atoms in F-actin is higher than that in S1. • We propose that high flexibility of F-actin facilitates the binding of myosin.

  20. A novel approach to neutron scattering instrumentation for probing multiscale dynamics in soft and biological matter

    DOE PAGES

    Mamontov, Eugene

    2016-06-29

    We present a concept and ray-tracing simulation results of a mechanical device that will enable inelastic neutron scattering measurements where the data at energy transfers from a few eV to several hundred meV can be collected in a single, gapless spectrum. Besides covering 5 orders of magnitude on the energy (time) scale, the device provides data over 2 orders of magnitude on the scattering momentum (length) scale in a single measurement. Such capabilities are geared primarily toward soft and biological matter, where the broad dynamical features of relaxation origin largely overlap with vibration features, thus necessitating gapless spectral coverage overmore » several orders of magnitude in time and space. Furthermore, neutron scattering experiments with such a device are performed with a fixed neutron final energy, which enables measurements, with neutron energy loss in the sample, at arbitrarily low temperatures over the same broad spectral range. Lastly, this capability is also invaluable in biological and soft matter research, as the variable temperature dependence of different relaxation components allows their separation in the scattering spectra as a function of temperature.« less

  1. Neutron scattering characterization of pure and rare-earth modified zirconia catalysis.

    SciTech Connect

    Loong, C.-K.; Ozawa, M.; Richardson, J. W., Jr.; Suzuki, S.; Thiyagarajan, P.

    1997-11-18

    The combined application of neutron powder diffraction, small angle neutron scattering and neutron inelastic scattering has led to improved understanding of the crystal phases, defect structure, microstructure and hydroxyl/water dynamics in pure and lanthanide-modified zirconia catalysts. Powder diffraction experiments quantified the degree of stabilization and provided evidence for static, oxygen vacancy-induced atomic displacements in stabilized zirconia. Quantitative assessment of Bragg peak breadths led to measurements of ''grain size'', representing coherency length of long-range ordered atomic arrangements (crystals). Small angle neutron scattering provided a separate measurement of ''grain size'', representing the average size of the primary particles in the aggregates, and the evolution of porosity (micro- versus meso-) and surface roughness caused by RE modification and heat treatment. Finally, the dynamics of hydrogen atoms associated with surface hydroxyls and adsorbed water was investigated by neutron-inelastic scattering, revealing changes in frequency and band breadth of O-H stretch, H-O-H bend, and librational motion of water molecules.

  2. Molecular origin and hydration dependence of protein anharmonicity: an elastic neutron scattering study.

    PubMed

    Schiró, Giorgio; Caronna, Chiara; Natali, Francesca; Cupane, Antonio

    2010-09-21

    Two main onsets of anharmonicity are present in protein dynamics. Neutron scattering on protein hydrated powders revealed a first onset at about 150 K and a second one at about 230 K (the so called dynamical transition). In order to assess the molecular origin of protein anharmonicity, we study different homomeric polypeptides by incoherent elastic neutron scattering, thus disentangling the contribution of different molecular groups in proteins. We show that methyl group rotations are the main contributors to the low temperature onset. Concerning the dynamical transition, we show that it also occurs in absence of side chains; however, the presence and mobility of side chains substantially increases the fluctuations amplitude without influencing the transition temperature. We also investigate the role of hydration on the anharmonic contributions. Our study shows that methyl group rotations are unaffected by hydration and confirms that the dynamical transition is suppressed in dry samples. In hydrated samples, while the pure backbone contribution does not depend on the hydration h at h > or = 0.2, in the presence of side chains the anharmonic fluctuations involved in the dynamical transition are enhanced by increasing the water content.

  3. Br diffusion in molten NaBr explored by coherent quasielastic neutron scattering.

    PubMed

    Demmel, F; Alcaraz, O; Trullas, J

    2016-04-01

    Molten sodium bromide has been investigated by quasielastic neutron scattering focusing on the wave vector range around the first structure factor peak. The linewidth of the scattering function shows a narrowing around the wave number of the structure factor peak, known as deGennes narrowing. In a monatomic system, this narrowing or in the time domain slowing down, has been related to a self-diffusion process of the caged particle. Here we show that this methodology can be applied to the molten alkali halide NaBr. The incoherent scattering from the sodium ions at small wave vectors provides the self-diffusion coefficient of sodium and the dynamics of bromine ions can be studied at wave numbers around the structure factor peak. With input from molecular dynamics simulations on the partial structure factors, diffusion coefficients of the bromine ions can be obtained. These experimentally derived diffusion coefficients are in good agreement with molecular dynamics simulation results. This methodology to extract self-diffusion coefficients from coherent quasielastic neutron scattering is applicable to binary fluids in general when one particle dominates the scattering response at the structure factor maximum. PMID:27176349

  4. Fostering applications of neutron scattering techniques in developing countries: IAEA's role

    NASA Astrophysics Data System (ADS)

    Paranjpe, Shriniwas K.; Mank, G.; Ramamoorthy, N.

    2006-11-01

    Over the last 60 years research reactors have played an important role in technological and socio-economical development of mankind. Neutron scattering has been the workhorse for research and development in materials science. Developing countries with moderate flux research reactors have also been involved in using this technique. The reactors and the facilities around them have a large potential for applications, while their under-utilization has been a concern for many member states. The International Atomic Energy Agency (IAEA) has been supporting its member states in the enhancement of utilization of their research reactors. Technical meetings focussing on the area of current interests with potential applications are organized under the project on “effective utilization of research reactors,” e.g. on residual stress measurement, neutron reflectometry. Coordinated research projects (CRPs) bring together scientists from developed and developing countries, build collaborations, and exchange expertise and technology. The CRPs on research reactor utilization include topics like development of small-angle neutron scattering applications and development of sources and imaging systems for neutron radiography. New CRPs on the measurement of residual stress and accelerator-driven neutron sources will be initiated soon. The results from these meetings of CRPs are published as technical documents of the IAEA that would act as guidelines for capacity building for research reactor managers. This paper will present some of the salient features of IAEA activities in promoting research reactor utilization.

  5. Laser desorption mass spectrometry and small angle neutron scattering of heavy fossil materials

    SciTech Connect

    Hunt, J.E.; Winans, R.E.; Thiyagarajan, P.

    1997-09-01

    The determination of the structural building blocks and the molecular weight range of heavy hydrocarbon materials is of crucial importance in research on their reactivity and for their processing. The chemically and physically heterogenous nature of heavy hydrocarbon materials, such as coals, heavy petroleum fractions, and residues, dictates that their structure and reactivity patterns be complicated. The problem is further complicated by the fact that the molecular structure and molecular weight distribution of these materials is not dependent on a single molecule, but on a complex mixture of molecules which vary among coals and heavy petroleum samples. Laser Desorption mass spectrometry (LDMS) is emerging as a technique for molecular weight determination having found widespread use in biological polymer research, but is still a relatively new technique in the fossil fuel area. Small angle neutron scattering (SANS) provides information on the size and shape of heavy fossil materials. SANS offers the advantages of high penetration power even in thick cells at high temperatures and high contrast for hydrocarbon systems dispersed in deuterated solvents. LDMS coupled with time of flight has the advantages of high sensitivity and transmission and high mass range. We have used LDMS to examine various heavy fossil-derived materials including: long chain hydrocarbons, asphaltenes from petroleum vacuum resids, and coals. This paper describes the application of laser desorption and small angle neutron scattering techniques to the analysis of components in coals, petroleum resids and unsaturated polymers.

  6. Quantification of microstructural features in HMX using small angle neutron scattering techniques

    SciTech Connect

    Mang, J.T.; Skidmore, C.B.; Hjelm, R.P.; Howe, P.M.

    1998-12-01

    Microstructural features in raw powders of High Explosives have been qualitatively observed by many researchers, using polarized light and scanning electron microscopy. Here, the authors present a method for non-destructive quantification of volume fraction and structure of intragranular cracks and crystallization voids in a bulk sample (100--300 mg). By employing Small Angle Neutron Scattering (SANS) in conjunction with the method of contrast variation, they can effectively highlight different structural features of a complex system. The technique of contrast variation relies on immersing the sample in a uniform fluid of known neutron scattering length density. By selectively varying the scattering length density of the immersion fluid, scattering contributions from internal and external structures can be separated. This approach is analogous to varying the index of refraction for immersion oil relative to a sample in polarized light microscopy. SANS experiments on HMX were conducted using loose powders (261 and 10 micron mean particle diameters) and pellets made by uniaxial consolidation (without binder) to 7 and 10 volume percent porosity respectively. Detailed modeling of the SANS data indicate significant alteration of the intragranular void/crack/pore structure, with pressing, of the HMX powders.

  7. Elastic neutron scattering at 96 MeV from 12 C and 208 Pb

    NASA Astrophysics Data System (ADS)

    Klug, J.; Blomgren, J.; Ataç, A.; Bergenwall, B.; Hildebrand, A.; Johansson, C.; Mermod, P.; Nilsson, L.; Pomp, S.; Tippawan, U.; Elmgren, K.; Olsson, N.; Jonsson, O.; Prokofiev, A. V.; Renberg, P.-U.; Nadel-Turonski, P.; Dangtip, S.; Phansuke, P.; Österlund, M.; Le Brun, C.; Lecolley, J. F.; Lecolley, F. R.; Louvel, M.; Marie-Noury, N.; Schweitzer, C.; Eudes, Ph.; Haddad, F.; Lebrun, C.; Koning, A. J.; Ledoux, X.

    2003-12-01

    A facility for detection of scattered neutrons in the energy interval 50 130 MeV , SCANDAL, has recently been installed at the 20 180 MeV neutron beam line of the The Svedberg Laboratory, Uppsala. Elastic neutron scattering from 12 C and 208 Pb has been studied at 96 MeV in the 10° 70° interval. The achieved energy resolution, 3.7 MeV , is about an order of magnitude better than for any previous experiment above 65 MeV incident energy. The present experiment represents the highest neutron energy where the ground state has been resolved from the first excited state in neutron scattering. A novel method for normalization of the absolute scale of the cross section has been used. The estimated normalization uncertainty, 3% , is unprecedented for a neutron-induced differential cross section measurement on a nuclear target. The results are compared with modern optical model predictions based on phenomenology or microscopic nuclear theory.

  8. Liquid 1-propanol studied by neutron scattering, near-infrared, and dielectric spectroscopy.

    PubMed

    Sillrén, P; Matic, A; Karlsson, M; Koza, M; Maccarini, M; Fouquet, P; Götz, M; Bauer, Th; Gulich, R; Lunkenheimer, P; Loidl, A; Mattsson, J; Gainaru, C; Vynokur, E; Schildmann, S; Bauer, S; Böhmer, R

    2014-03-28

    Liquid monohydroxy alcohols exhibit unusual dynamics related to their hydrogen bonding induced structures. The connection between structure and dynamics is studied for liquid 1-propanol using quasi-elastic neutron scattering, combining time-of-flight and neutron spin-echo techniques, with a focus on the dynamics at length scales corresponding to the main peak and the pre-peak of the structure factor. At the main peak, the structural relaxation times are probed. These correspond well to mechanical relaxation times calculated from literature data. At the pre-peak, corresponding to length scales related to H-bonded structures, the relaxation times are almost an order of magnitude longer. According to previous work [C. Gainaru, R. Meier, S. Schildmann, C. Lederle, W. Hiller, E. Rössler, and R. Böhmer, Phys. Rev. Lett. 105, 258303 (2010)] this time scale difference is connected to the average size of H-bonded clusters. The relation between the relaxation times from neutron scattering and those determined from dielectric spectroscopy is discussed on the basis of broad-band permittivity data of 1-propanol. Moreover, in 1-propanol the dielectric relaxation strength as well as the near-infrared absorbance reveal anomalous behavior below ambient temperature. A corresponding feature could not be found in the polyalcohols propylene glycol and glycerol.

  9. Sub-Tg dynamics in polycarbonate by neutron scattering and its relation with secondary γ relaxation

    NASA Astrophysics Data System (ADS)

    Arrese-Igor, S.; Arbe, A.; Alegría, A.; Colmenero, J.; Frick, B.

    2005-07-01

    We have investigated the dynamics of phenylene rings in glassy bisphenol-A (BPA) polycarbonate (PC) by means of quasielastic neutron scattering. Taking advantage of selective deuteration of the samples, we have studied the incoherent scattering of hydrogens in phenylene rings on the one hand, and on the other hand the coherent quasielastic scattering of all the atoms in the sample. Two different types of neutron spectrometers, time of flight and backscattering, were used in order to cover a wide dynamic range, which extends from microscopic (˜10-13s) to mesoscopic (˜10-9s) times. Moreover, neutron-diffraction experiments with polarization analysis were carried out in order to characterize the structural features, and the relative coherent and incoherent contributions of the samples investigated. In contrast with previous studies of phenylene ring dynamics in BPA polysulfone performed by us also by neutron scattering, phenylene rings in BPA PC exhibit an "extra" motion in addition to those found for BPA polysulfone's phenylene rings. This extra motion of the rings in PC perfectly correlates with the main carbonate group motion followed by dielectric spectroscopy and allows us to (i) consistently interprete the PC's γ relaxation in terms of two different motions; and (ii) experimentally confirm the relation between the motion of phenylene rings and carbonate groups within BPA PC formerly predicted by computational methods.

  10. A novel approach to neutron scattering instrumentation for probing multiscale dynamics in soft and biological matter

    NASA Astrophysics Data System (ADS)

    Mamontov, Eugene

    2016-09-01

    We present a concept and ray-tracing simulation of a mechanical device that will enable inelastic neutron scattering measurements where the data at energy transfers from a few μeV to several hundred meV can be collected in a single, gapless spectrum. Besides covering 5 orders of magnitude on the energy (time) scale, the device provides data over 2 orders of magnitude on the scattering momentum (length) scale in a single measurement. Such capabilities are geared primarily toward soft and biological matter, where the broad dynamical features of relaxation origin largely overlap with vibration features, thus necessitating gapless spectral coverage over several orders of magnitude in time and space. Furthermore, neutron scattering experiments with such a device are performed with a fixed neutron final energy, which enables measurements, with neutron energy loss in the sample, at arbitrarily low temperatures over the same broad spectral range. This capability is also invaluable in biological and soft matter research, as the variable temperature dependence of different relaxation components allows their separation in the scattering spectra as a function of temperature.

  11. Small-Angle Neutron Scattering study of the NIST mAb reference material

    NASA Astrophysics Data System (ADS)

    Castellanos, Maria Monica; Liu, Yun; Krueger, Susan; Curtis, Joseph

    Monoclonal antibodies (mAbs) are of great interest to the biopharmaceutical industry because they can be engineered to target specific antigens. Due to their importance, the biomanufacturing initiative at NIST is developing an IgG1 mAb reference material `NIST mAb', which can be used by industry, academia, and regulatory authorities. As part of this collaborative effort, we aim at characterizing the reference material using neutron scattering techniques. We have studied the small-angle scattering profile of the NIST mAb in a histidine buffer at 0 and 150 mM NaCl. Using Monte Carlo simulations, we generate an ensemble of structures and calculate their theoretical scattering profile, which can be directly compared with experimental data. Moreover, we analyze the structure factor to understand the effect of solution conditions on the protein-protein interactions. Finally, we have measured the solution scattering of the NIST mAb, while simultaneously performing freeze/thaw cycles, in order to investigate if the solution structure was affected upon freezing. The results from neutron scattering not only support the development of the reference material, but also provide insights on its stability and guide efforts for its development under different formulations.

  12. A novel approach to neutron scattering instrumentation for probing multiscale dynamics in soft and biological matter.

    PubMed

    Mamontov, Eugene

    2016-09-01

    We present a concept and ray-tracing simulation of a mechanical device that will enable inelastic neutron scattering measurements where the data at energy transfers from a few μeV to several hundred meV can be collected in a single, gapless spectrum. Besides covering 5 orders of magnitude on the energy (time) scale, the device provides data over 2 orders of magnitude on the scattering momentum (length) scale in a single measurement. Such capabilities are geared primarily toward soft and biological matter, where the broad dynamical features of relaxation origin largely overlap with vibration features, thus necessitating gapless spectral coverage over several orders of magnitude in time and space. Furthermore, neutron scattering experiments with such a device are performed with a fixed neutron final energy, which enables measurements, with neutron energy loss in the sample, at arbitrarily low temperatures over the same broad spectral range. This capability is also invaluable in biological and soft matter research, as the variable temperature dependence of different relaxation components allows their separation in the scattering spectra as a function of temperature. PMID:27355223

  13. Equilibrium Structure of a Triblock Copolymer System Revealed by Mesoscale Simulation and Neutron Scattering

    SciTech Connect

    Do, Changwoo; Chen, Wei-Ren; Hong, Kunlun; Smith, Gregory Scott

    2013-01-01

    We have performed both mesoscale simulations and neutron scattering experiments on Pluronic L62, a poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymer system in aqueous solution. The influence of simulation variables such PEO/PPO block ratio, interaction parameters, and coarse-graining methods is extensively investigated by covering all permutations of parameters found in the literatures. Upon increasing the polymer weight fraction from 50 wt% to 90 wt%, the equilibrium structure of the isotropic, reverse micellar, bicontinuous, worm-like micelle network, and lamellar phases are respectively predicted from the simulation depending on the choices of simulation parameters. Small angle neutron scattering (SANS) measurements show that the same polymer systems exhibit the spherical micellar, lamellar, and reverse micellar phases with the increase of the copolymer concentration at room temperature. Detailed structural analysis and comparison with simulations suggest that one of the simulation parameter sets can provide reasonable agreement with the experimentally observed structures.

  14. Inelastic Neutron Scattering Studies of the Dynamics of Glass-Forming Materials in Confinement

    NASA Astrophysics Data System (ADS)

    Zorn, Reiner

    2015-03-01

    The study of the dynamics of glass-forming liquids in nanoscopic confinement may contribute to the understanding of the glass transition. Especially, the question of a cooperativity length scale may be addressed. In this presentation, results obtained by inelastic neutron scattering are presented. The first experiments were done to study the α relaxation of glass-forming liquids and polymers in nanoporous silica. Neutron scattering is a suitable method to study such composite materials because the scattering of the liquid component can be emphasized by proper choice of isotopes. By combining time-of-flight spectroscopy and backscattering spectroscopy it is possible to cover the large dynamical range spanned by the dynamics of glass-forming materials. The experiments demonstrated a broadening of the spectrum of relaxation times with faster as well as slower components compared to the bulk. In later experiments `soft' confinement in a microemulsion was used to reduce surface effects. In this system a definite acceleration of the dynamics was observed. In all cases the glass-specific fast vibrational dynamics (boson peak) was also studied, revealing a characteristic confinement dependence which allows conclusions on its nature. Finally, studies were carried out on polymers by neutron spin echo spectroscopy with the aim of observing the confinement effect on polymer specific dynamics (Rouse motion). These studies showed that a comparatively simple model is able to explain the deviation from bulk behavior.

  15. Production of bacterial cellulose with controlled deuterium-hydrogen substitution for neutron scattering studies.

    PubMed

    O'Neill, Hugh; Shah, Riddhi; Evans, Barbara R; He, Junhong; Pingali, Sai Venkatesh; Chundawat, Shishir P S; Jones, A Daniel; Langan, Paul; Davison, Brian H; Urban, Volker

    2015-01-01

    Isotopic enrichment of biomacromolecules is a widely used technique that enables the investigation of the structural and dynamic properties to provide information not accessible with natural abundance isotopic composition. This study reports an approach for deuterium incorporation into bacterial cellulose. A media formulation for growth of Acetobacter xylinus subsp. sucrofermentans and Gluconacetobacter hansenii was formulated that supports cellulose production in deuterium (D) oxide. The level of D incorporation can be varied by altering the ratio of deuterated and protiated glycerol used during cell growth in the D2O-based growth medium. Spectroscopic analysis and mass spectrometry show that the level of deuterium incorporation is high (>90%) for the perdeuterated form of bacterial cellulose. The small-angle neutron scattering profiles of the cellulose with different amounts of D incorporation are all similar indicating that there are no structural changes in the cellulose due to substitution of deuterium for hydrogen. In addition, by varying the amount of deuterated glycerol in the media it was possible to vary the scattering length density of the deuterated cellulose. The ability to control deuterium content of cellulose extends the range of experiments using techniques such as neutron scattering to reveal information about the structure and dynamics of cellulose, and its interactions with other biomacromolecules as well as synthetic polymers used for development of composite materials. PMID:26577730

  16. Structural analysis of molybdo-zinc-phosphate glasses: Neutron scattering, FTIR, Raman scattering, MAS NMR studies

    NASA Astrophysics Data System (ADS)

    Renuka, C.; Shinde, A. B.; Krishna, P. S. R.; Reddy, C. Narayana

    2016-08-01

    Vitreous samples were prepared in the xMoO3-17ZnO-(83-x) NaPO3 with 35 ≥ x ≥ 55 glass forming system by energy efficient microwave heating method. Structural evolution of the vitreous network was monitored as a function of composition by differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), Raman scattering, Magic Angle Spin Nuclear magnetic resonance (MAS NMR) and Neutron scattering. Addition of MoO3 to the ZnO-NaPO3 glass leads to a pronounced increase in glass transition temperature (Tg) suggesting a significant increase in network connectivity and strength. In order to analyze FTIR and Raman scattering, a simple structural model is presented to rationalize the experimental observations. A number of structural units are formed due to network modification, and the resulting glass may be characterized by a network polyhedral with different numbers of unshared corners. 31P MAS NMR confirms a clear distinction between structural species having 3, 2, 1, 0 bridging oxygens (BOs). Further, Neutron scattering studies were used to probe the structure of these glasses. The result suggests that all the investigated glasses have structures based on chains of four coordinated phosphate and six coordinated molybdate units, besides, two different lengths of P-O bonds in tetrahedral phosphate units that are assigned to bonds of the P-atom with terminal and bridging oxygen atoms.

  17. Neutron scattering in detwinned SrFe2As2 single crystals

    NASA Astrophysics Data System (ADS)

    Zhang, Li; Song, Yu; Li, Yu; Zhang, Rui; Wang, Weiyi; Man, Haoran; Dai, Pengcheng

    Abstract:Large SrFe2As2 single crystals (2cm) were grown with self-flux method. The basic sample characterizations were described by XRD, MPMS and PPMS. Orthorhombic a along horizontal orientation and b along vertical orientation were determined by X-ray Laue diffraction. The crystals were cut into rectangular pieces along the [1, 1, 0] and [1,-1,0] directions by high precision wire saw. The device for sample detwinning was made of 6061 aluminum alloy with low neutron incoherent scattering cross section. Uniaxial pressure can be applied by a spring along orthorhombic [0, 1, 0] direction by tuning the screw in one end. The pressure can be calculated by the known elasticity coefficient (k = 10.5 N/mm) and the compression of the spring (Δx). Our neutron scattering experiments were carried out using the MAPS at the ISIS in England. Low Energy (such as Ei =80meV) with different temperatures ,especially around (TN = Ts = 193 K) is done in the time-of-fight experiment. It is interesting to find out the pressure induced spin excitation anisotropy. After careful analysis,we conclude that resistivity and spin excitation anisotropies are likely intimately connected. The results also compared with similar experiment in parent BaFe2As2 in Murlin at the ISIS. Keywards: neutron scattering, detwin, SrFe2As2, single crystals Figure 1, Large SrFe2As2 single crystals grown with self-flux method.

  18. Low Resolution Structure and Dynamics of a Colicin-Receptor Complex Determined by Neutron Scattering

    SciTech Connect

    Clifton, Luke A; Johnson, Christopher L; Solovyova, Alexandra; Callow, Phil; Weiss, Kevin L; Ridley, Helen; Le Brun, Anton P; Kinane, Christian; Webster, John; Holt, Stephen A; Lakey, Jeremy H

    2012-01-01

    Proteins that translocate across cell membranes need to overcome a significant hydrophobic barrier. This is usually accomplished via specialized protein complexes, which provide a polar transmembrane pore. Exceptions to this include bacterial toxins, which insert into and cross the lipid bilayer itself. We are studying the mechanism by which large antibacterial proteins enter Escherichia coli via specific outer membrane proteins. Here we describe the use of neutron scattering to investigate the interaction of colicin N with its outer membrane receptor protein OmpF. The positions of lipids, colicin N, and OmpF were separately resolved within complex structures by the use of selective deuteration. Neutron reflectivity showed, in real time, that OmpF mediates the insertion of colicin N into lipid monolayers. This data were complemented by Brewster Angle Microscopy images, which showed a lateral association of OmpF in the presence of colicin N. Small angle neutron scattering experiments then defined the three-dimensional structure of the colicin N-OmpF complex. This revealed that colicin N unfolds and binds to the OmpF-lipid interface. The implications of this unfolding step for colicin translocation across membranes are discussed.

  19. Multiferroic phase of doped delafossite CuFeO2 identified using inelastic neutron scattering

    SciTech Connect

    Haraldsen, Jason T; Ye, Feng; Fishman, Randy Scott; Fernandez-Baca, Jaime A; Yamaguchi, Y.; Kimura, K.; Kimura, T.

    2010-01-01

    Multiferroic materials allow the electric polarization to be controlled by switching the direction of magnetic ordering and consequently offer prospects for many new technological applications [1 4]. Because multiferroic behavior has been found in materials that exhibit complex (non-collinear and incommensurate) magnetic order, it is essential to know the spin arrangement of the ground states in these materials [4 9]. In many cases, elastic neutron scattering measurements alone are not sufficient to distinguish among several potential complex magnetic states. We report inelastic neutron scattering (INS) measurements that provide a distinct dynamical fingerprint for the multiferroic ground state of 3.5% Ga-doped CuFeO2. The complex ground state is stabilized by the displacement of the oxygen atoms [10], which are also responsible for the multiferroic coupling predicted by Arima [8]. By comparing the observed and calculated spectrum of spin excitations, we conclude that the magnetic ground state is a distorted screwtype spin configuration. The exchange interactions that stabilize this structure are consistent with those obtained from inelastic measurements [11, 12] on undoped CuFeO2.

  20. Elastic and inelastic neutron scattering cross sections for fission reactor applications

    NASA Astrophysics Data System (ADS)

    Hicks, S. F.; Chakraborty, A.; Combs, B.; Crider, B. P.; Downes, L.; Girgis, J.; Kersting, L. J.; Kumar, A.; Lueck, C. J.; McDonough, P. J.; McEllistrem, M. T.; Peters, E. E.; Prados-Estevz, F. M.; Schniederjan, J.; Sidwell, L.; Sigillito, A. J.; Vanhoy, J. R.; Watts, D.; Yates, S. W.

    2013-04-01

    Nuclear data important for the design and development of the next generation of light-water reactors and future fast reactors include neutron elastic and inelastic scattering cross sections on important structural materials, such as Fe, and on coolant materials, such as Na. These reaction probabilities are needed since neutron reactions impact fuel performance during irradiations and the overall efficiency of reactors. While neutron scattering cross sections from these materials are available for certain incident neutron energies, the fast neutron region, particularly above 2 MeV, has large gaps for which no measurements exist, or the existing uncertainties are large. Measurements have been made at the University of Kentucky Accelerator Laboratory to measure neutron scattering cross sections on both Fe and Na in the region where these gaps occur and to reduce the uncertainties on scattering from the ground state and first excited state of these nuclei. Results from measurements on Fe at incident neutron energies between 2 and 4 MeV will be presented and comparisons will be made to model calculations available from data evaluators.

  1. New libraries for simulating neutron scattering in dark matter detector calibrations

    NASA Astrophysics Data System (ADS)

    Robinson, Alan E.

    2014-03-01

    Dark matter detectors require calibrations of their energy scale and efficiency to detect nuclear recoils in the 1-50 keV range. Most calibrations use neutron scattering and require mcnp or geant4 simulations of neutron propagation through the detector. For most nuclei heavier than 16O, these simulation libraries ignore the contribution of resolved resonances to the neutron elastic differential cross section. For many isotopes and neutron energies of importance to dark matter detection, this invalid assumption can severely distort simulated nuclear recoil spectra. The correct angular distributions can be calculated from the resonance parameters using R-matrix formalism. A set of neutron scattering libraries with high-resolution angular distributions for mcnp and geant4 of 19F, 40Ar, 50,52Cr, 56Fe, 136Xe, and 206,207,208Pb is presented. An mcnpx library for simulating the production of low-energy neutrons in the 9Be(γ,n)8Be reaction is also presented. Example dark matter detector calibrations are simulated with the new libraries showing how detector sensitivity could be overestimated by factors of 2 by relying on existing mcnp and geant4 libraries.

  2. Spin Currents Carried by Spinons in XXZ Spin Chains: Signatures in Polarized Inelastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    English, Leonard Patrick; Braun, Hans-Benjamin; Kulda, Jiri

    2015-03-01

    Quantum spin chains serve as a paradigm for exploring truly quantum phenomena, with spinons being the elementary excitations. Motivated by compounds such as CsCoBr3 and CsCoCl3, we focus on the Ising-like antiferromagnetic Heisenberg XXZ model (spin-1/2). Here we present theoretical results for the total inelastic scattering cross section of spin-polarized neutrons in the presence of an external magnetic field, which is applied transverse to the Ising direction. In particular, we identify the spin current associated with spinons and their corresponding signatures in the neutron scattering cross section. The presence of a transverse magnetic field no longer allows for reliance on Stotz as a conserved quantity, which has traditionally been assumed in this context. As a striking consequence, we find that the spinons carry a non-vanishing spin current, even in the limit of infinitesimal fields. Our results are shown to be in good agreement with experimental neutron scattering data on CsCoBr3.

  3. Irradiation Induced Defect Characterization in Reactor Pressure Vessel Steel by Small Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Han, Yougn-Soo; Shin, Eun-Joo; Lee, Chang-Hee; Park, Duck-Gun

    The degradation of the mechanical properties of the RPV (Reactor Pressure Vessel) steel during an irradiation in a nuclear power plant is closely related to the irradiation induced defects. The size of these defects is known to be a few nanometer, and the small angle neutron scattering technique is regarded as the best non destructive technique to characterize the nano sized inhomogeneities in bulk samples. The investigated the RPV steel has been used in YeongKwang nuclear power plant at Korea and the Cu content of the RPV steel is 0.06 wt%. The RPV steel was irradiated in the HANARO reactor at KAERI. The small angle neutron scattering experiments were performed by the SANS instrument in the HANARO reactor. The nano sized irradiation induced defects were quantitatively analyzed by SANS and the type of the irradiation induced defects was discussed in detail. The relation between irradiation induced defects and the yield strength was investigated. The characteristics of irradiation induced defects in low Cu containing RPV steel were discussed.

  4. Development of a One-Dimensional Small-Angle Neutron Scattering Instrument at the University of Illinois TRIGA Reactor Laboratory

    NASA Astrophysics Data System (ADS)

    Monti, D. A.; Guillermo, N. R.; Hulin, M. J.; Heuser, B. J.; Toreja, A.; Moschetti, T. L.

    1996-03-01

    A small-angle neutron scattering instrument with slit-smeared geometry (1-D SANS) has been constructed at the University of Illinois 1.5 MWatt TRIGA reactor. This facility falls under the general heading of "low-flux research reactors" which typically are not used for neutron scattering research. Low-flux reactors can support neutron scattering research under certain conditions, however. 1-D SANS using elastically-bent crystal optics is one such example [Popovici, et al. (1995). J. Phys. Chem. Solids 56, 1425-1431]. Our instrument uses a pyrolytic graphite pre-monochromator and two elastically-bent Si wafers, all in a (+,+,-) configuration. Instrumental performance including low-angle resolution, on-sample intensity, resolution variability, and cross-section measurement capability will be presented.

  5. On the structure of concentrated detonation nanodiamond hydrosols with a positive ζ potential: Analysis of small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Avdeev, Mikhail V.; Tomchuk, Oleksandr V.; Ivankov, Oleksandr I.; Alexenskii, Alexander E.; Dideikin, Artur T.; Vul, Alexander Ya.

    2016-08-01

    Small-angle neutron scattering (SANS) was applied for the structure characterization of detonation nanodiamond (DND) aqueous suspensions with a positive ζ potential. The contrast variation technique (based on mixtures of light and heavy water) was used to study the structure of DND particles and their clusters in solutions. The results were compared with the data of the previous similar experiments for DND suspensions with a negative ζ potential. The experimental range of the neutron scattering contrast in the system was extended to maximally possible by starting with the initial concentrated suspensions separately prepared in light and heavy water.

  6. Structure of spontaneously formed solid-electrolyte interphase on lithiated graphite determined using small-angle neutron scattering

    DOE PAGES

    Sacci, Robert L.; Banuelos, Jose Leobardo; Veith, Gabriel M.; Littrell, Ken C.; Cheng, Yongqiang Q.; Wildgruber, Christoph U.; Jones, Lacy L.; Ramirez-Cuesta, Anibal J.; Rother, Gernot; Dudney, Nancy J.

    2015-03-25

    We report the first small-angle neutron scattering of a chemically formed solid-electrolyte interphase from LixC6 reacting with ethylene carbonate/dimethyl carbon solvent. This provides a different and perhaps simpler view of SEI formation than the usual electrochemically-driven reaction. We show that an organic layer coats the graphite particles filling in micro-pores and is polymeric in nature being 1-3 nm thick. We used inelastic neutron scattering to probe the chemistry, and we found that the SEI showed similar inelastic scattering to polyethylene oxide.

  7. Spin-density correlations in the dynamic spin-fluctuation theory: Comparison with polarized neutron scattering experiments

    NASA Astrophysics Data System (ADS)

    Melnikov, N. B.; Reser, B. I.; Paradezhenko, G. V.

    2016-08-01

    To study the spin-density correlations in the ferromagnetic metals above the Curie temperature, we relate the spin correlator and neutron scattering cross-section. In the dynamic spin-fluctuation theory, we obtain explicit expressions for the effective and local magnetic moments and spatial spin-density correlator. Our theoretical results are demonstrated by the example of bcc Fe. The effective and local moments are found in good agreement with results of polarized neutron scattering experiment over a wide temperature range. The calculated short-range order is small (up to 4 Å) and slowly decreases with temperature.

  8. Excess wing in glass-forming glycerol and LiCl-glycerol mixtures detected by neutron scattering

    SciTech Connect

    Gupta, S.; Arend, N.; Lunkenheimer, P.; Loidl, A.; Stingaciu, L.; Jalarvo, N.; Mamontov, E.; Ohl, M.

    2015-01-22

    The relaxational dynamics in glass-forming glycerol and glycerol mixed with LiCl is investigated using different neutron scattering techniques. The performed neutron spin echo experiments, which extend up to relatively long relaxation time scales of the order of 10 ns, should allow for the detection of contributions from the so-called excess wing. This phenomenon, whose microscopic origin is controversially discussed, arises in a variety of glass formers and, until now, was almost exclusively investigated by dielectric spectroscopy and light scattering. In conclusion, we show here that the relaxational process causing the excess wing can also be detected by neutron scattering, which directly couples to density fluctuations.

  9. ACCELERATOR BASED CONTINUOUS NEUTRON SOURCE.

    SciTech Connect

    SHAPIRO,S.M.; RUGGIERO,A.G.; LUDEWIG,H.

    2003-03-25

    Until the last decade, most neutron experiments have been performed at steady-state, reactor-based sources. Recently, however, pulsed spallation sources have been shown to be very useful in a wide range of neutron studies. A major review of neutron sources in the US was conducted by a committee chaired by Nobel laureate Prof. W. Kohn: ''Neutron Sources for America's Future-BESAC Panel on Neutron Sources 1/93''. This distinguished panel concluded that steady state and pulsed sources are complementary and that the nation has need for both to maintain a balanced neutron research program. The report recommended that both a new reactor and a spallation source be built. This complementarity is recognized worldwide. The conclusion of this report is that a new continuous neutron source is needed for the second decade of the 20 year plan to replace aging US research reactors and close the US neutron gap. it is based on spallation production of neutrons using a high power continuous superconducting linac to generate protons impinging on a heavy metal target. There do not appear to be any major technical challenges to the building of such a facility since a continuous spallation source has been operating in Switzerland for several years.

  10. A new approach to quantification of metamorphism using ultra-small and small angle neutron scattering.

    SciTech Connect

    Anovitz, Lawrence {Larry} M; Lynn, Gary W; Cole, David R

    2009-12-01

    In this paper we report the results of a study using small angle and ultra-small angle neutron scattering techniques (SANS and USANS) to examine the evolution of carbonates during contact metamorphism. Data were obtained from samples collected along two transects in the metamorphosed Hueco limestone at the Marble Canyon, Texas, contact aureole. These samples were collected from the igneous contact out to {approx}1700 m. Scattering curves obtained from these samples show mass fractal behavior at low scattering vectors, and surface fractal behavior at high scattering vectors. Significant changes are observed in the surface and mass fractal dimensions as well as the correlation lengths (pore and grain sizes), surface area to volume ratio and surface Gibbs Free energy as a function of distance, including regions of the aureole outside the range of classic metamorphic petrology. A change from mass-fractal to non-fractal behavior is observed at larger scales near the outer boundary of the aureole that implies significant reorganization of pore distributions early in the metamorphic history. Surface fractal results suggest significant smoothing of grain boundaries, coupled with changes in pore sizes. A section of the scattering curve with a slope less than -4 appears at low-Q in metamorphosed samples, which is not present in unmetamorphosed samples. A strong spike in the surface area to volume ratio is observed in rocks near the mapped metamorphic limit, which is associated with reaction of small amounts of organic material to graphite. It may also represent an increase in pore volume or permeability, suggesting that a high permeability zone forms at the boundary of the aureole and moves outwards as metamorphism progresses. Neutron scattering data also correlate well with transmission electron microscopic (TEM) observations, which show formation of micro- and nanopores and microfractures during metamorphism. The scattering data are, however, quantifiable for a bulk rock

  11. PREFACE: 6th Meeting of the Spanish Neutron Scattering Association (SETN2012)

    NASA Astrophysics Data System (ADS)

    2014-11-01

    The bi-annual Meeting of the Spanish Neutron Scattering Association, VI RSETN, took place in the magnificent world heritage ancient city of Segovia, Spain, from 24-27 June 2012, at the historical building ''Palacio de Mansilla''. It was the sixth in a series of successful scientific meetings, beginning in 2002 (San Sebastián), and followed by conferences in Puerto de la Cruz (Canary Islands, 2004), Jaca (Aragón, 2006), Sant Feliú de Guixols (Cataluña, 2008) and Gijón (Asturias, 2010). The conference covered a broad range of topics related to the use of neutron scattering techniques, from soft matter and biosciences to magnetism, condensed matter as well as advanced neutron instrumentation and applications. In addition to those topics, Spanish scientists working at neutron facilities reported recent upgrades of neutron instruments. The VI RSETN was organized by a group of research scientists belonging to different institutions in Madrid: CSIC, Universidad Complutense and Universidad Politécnica de Madrid, in cooperation with the Spanish Society for Neutron Techniques (SETN, 'Sociedad Española de Técnicas Neutrónicas'). The meeting attracted around 90 participants. The total number of oral presentations was 36, including plenary and invited talks, both from domestic and foreign speakers. In addition, the number of posters was around 20. The success of the VI RSETN was due to the efforts of many colleagues involved at all stages of the meeting. We would like to thank the scientific committee, the local organizing committee, the chairs of the conference sessions as well as all the reviewers who agreed generously to help with the process. We would also like to emphasize the excellent scientific quality of all the presentations and posters, and we thank the support received from our sponsors (SETN, ICMM-CSIC, ESS-Bilbao, ILL, Carburos Metálicos), which was really important for the conference success. Finally, we hope that the readers will enjoy the 28

  12. A new approach to quantification of metamorphism using ultra-small and small angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Anovitz, Lawrence M.; Lynn, Gary W.; Cole, David R.; Rother, Gernot; Allard, Lawrence F.; Hamilton, William A.; Porcar, Lionel; Kim, Man-Ho

    2009-12-01

    In this paper we report the results of a study using small angle and ultra-small angle neutron scattering techniques (SANS and USANS) to examine the evolution of carbonates during contact metamorphism. Data were obtained from samples collected along two transects in the metamorphosed Hueco limestone at the Marble Canyon, Texas, contact aureole. These samples were collected from the igneous contact out to ˜1700 m. Scattering curves obtained from these samples show mass fractal behavior at low scattering vectors, and surface fractal behavior at high scattering vectors. Significant changes are observed in the surface and mass fractal dimensions as well as the correlation lengths (pore and grain sizes), surface area to volume ratio and surface Gibbs Free energy as a function of distance, including regions of the aureole outside the range of classic metamorphic petrology. A change from mass-fractal to non-fractal behavior is observed at larger scales near the outer boundary of the aureole that implies significant reorganization of pore distributions early in the metamorphic history. Surface fractal results suggest significant smoothing of grain boundaries, coupled with changes in pore sizes. A section of the scattering curve with a slope less than -4 appears at low- Q in metamorphosed samples, which is not present in unmetamorphosed samples. A strong spike in the surface area to volume ratio is observed in rocks near the mapped metamorphic limit, which is associated with reaction of small amounts of organic material to graphite. It may also represent an increase in pore volume or permeability, suggesting that a high permeability zone forms at the boundary of the aureole and moves outwards as metamorphism progresses. Neutron scattering data also correlate well with transmission electron microscopic (TEM) observations, which show formation of micro- and nanopores and microfractures during metamorphism. The scattering data are, however, quantifiable for a bulk rock in a

  13. A neutron scattering study on the stability of trehalose mycolates under thermal stress

    NASA Astrophysics Data System (ADS)

    Migliardo, F.; Salmeron, C.; Bayan, N.

    2013-10-01

    The present paper is focused on the study of the dynamics of mycolic acids, which are fundamental components of the outer membrane (mycomembrane) of Mycobacterium tuberculosis. An elastic neutron scattering study of mycolic acid/H2O and lecithin/H2O mixtures as a function of temperature and exchanged wavevector Q has been carried out. This study provides an effective way for characterizing the dynamical properties, furnishing a set of parameters characterizing the different flexibility and rigidity of the investigated lipids. The behavior of the elastically scattered intensity profiles and the derived mean square displacements as a function of temperature shows a more marked temperature dependence for lecithin lipids in comparison with mycolic acids, so revealing a higher thermal stability of these latter. These findings could be useful for understanding the dynamics-function relation in the mycomembrane and then to relate it to the low permeability and high resistance of mycobacteria to many antibiotics.

  14. An inert-gas furnace for neutron scattering measurements of internal stresses in engineering materials

    NASA Astrophysics Data System (ADS)

    Haynes, R.; Paradowska, A. M.; Chowdhury, M. A. H.; Goodway, C. M.; Done, R.; Kirichek, O.; Oliver, E. C.

    2012-04-01

    The ENGIN-X beamline is a dedicated engineering science facility at ISIS optimized for the measurement of strain, and thus stress, deep within crystalline materials using the atomic lattice planes as an atomic ‘strain gauge’. Internal stresses in materials have a considerable effect on material properties including fatigue resistance, fracture toughness and strength. The growing interest in properties of materials at high temperatures may be attributed to the dynamic development in technologies where materials are exposed to a high-temperature environment for example in the aerospace industry or fission and fusion nuclear reactors. This article describes in detail the design and construction of a furnace for neutron scattering measurements of internal stress in engineering materials under mechanical load and in elevated temperature environments, designed to permit a range of gases to provide a non-oxidizing atmosphere for hot samples.

  15. Aggregation in concentrated protein solutions: Insights from rheology, neutron scattering and molecular simulations

    NASA Astrophysics Data System (ADS)

    Castellanos, Maria Monica

    Aggregation of therapeutic proteins is currently one of the major challenges in the bio-pharmaceutical industry, because aggregates could induce immunogenic responses and compromise the quality of the product. Current scientific efforts, both in industry and academia, are focused on developing rational approaches to screen different drug candidates and predict their stability under different conditions. Moreover, aggregation is promoted in highly concentrated protein solutions, which are typically required for subcutaneous injection. In order to gain further understanding about the mechanisms that lead to aggregation, an approach that combined rheology, neutron scattering, and molecular simulations was undertaken. Two model systems were studied in this work: Bovine Serum Albumin in surfactant-free Phosphate Buffered Saline at pH = 7.4 at concentrations from 11 mg/mL up to ˜519 mg/mL, and a monoclonal antibody in 20 mM Histidine/Histidine Hydrochloride at pH = 6.0 with 60 mg/mL trehalose and 0.2 mg/mL polysorbate-80 at concentrations from 53 mg/mL up to ˜220 mg/mL. The antibody used here has three mutations in the CH2 domain, which result in lower stability upon incubation at 40 °C with respect to the wild-type protein, based on size-exclusion chromatography assays. This temperature is below 49 °C, where unfolding of the least stable, CH2 domain occurs, according to differential scanning calorimetry. This dissertation focuses on identifying the role of aggregation on the viscosity of protein solutions. The protein solutions of this work show an increase in the low shear viscosity in the absence of surfactants, because proteins adsorb at the air/water interface forming a viscoelastic film that affects the measured rheology. Stable surfactant-laden protein solutions behave as simple Newtonian fluids. However, the surfactant-laden antibody solution also shows an increase in the low shear viscosity from bulk aggregation, after prolonged incubation at 40 °C. Small

  16. Inelastic neutron scattering on the high-frequency ultrasound in single crystals

    NASA Astrophysics Data System (ADS)

    Iolin, E.; Farago, B.; Mezei, F.; Raitman, E.; Rusevich, L.

    We have observed, for the first time, inelastic neutron scattering from the phonons externally excited in single crystals. We have used ultrasonic transducers (50-200 MHz) for the excitation and neutron spin-echo spectroscopy for observing acoustic phonons. This allowed us to trace evolution of the elastic Bragg intensity I(0) and of the phonon harmonics up to the seventh order as a function of the excitation power. In contrast to the common belief, we have found that in perfect Si ultrasound does not seriously increase I(0), but an apparent increase in the Bragg intensity is entirely due to the onset of inelastic scattering. At the highest power we observed a cross-over to a chaotic phonon behavior. In deformed Si I(0) strongly decreases at a low acoustic power. The same effect could be observed in KBr and graphite crystals where the ultrasonic field made the entire mosaic blocks vibrate.

  17. Clustering of water molecules in ultramicroporous carbon: In-situ small-angle neutron scattering

    DOE PAGES

    Bahadur, Jitendra; Contescu, Cristian I.; Rai, Durgesh K.; Gallego, Nidia C.; Melnichenko, Yuri B.

    2016-10-19

    The adsorption of water is central to most of the applications of microporous carbon as adsorbent material. We report early kinetics of water adsorption in the microporous carbon using in-situ small-angle neutron scattering. It is observed that adsorption of water occurs via cluster formation of molecules. Interestingly, the cluster size remains constant throughout the adsorption process whereas number density of clusters increases with time. The role of surface chemistry of microporous carbon on the early kinetics of adsorption process was also investigated. Lastly, the present study provides direct experimental evidence for cluster assisted adsorption of water molecules in microporous carbonmore » (Do-Do model).« less

  18. In situ shape and distance measurements in neutron scattering and diffraction

    SciTech Connect

    Fujiwara, Satoru; Mendelson, R.A.

    1994-12-31

    Neutron scattering combined with selective isotopic labeling and contrast matching is useful for obtaining in situ structural information about a selected particle, or particles, in a macromolecular complex. The observed intensities, however, may be distorted by inter-complex interference and by scattering-length-density fluctuations of the (otherwise) contrast-matched portions. Methods have been proposed to cancel out such distortions (Hoppe`s method, the Statistical Labeling Method, and the Triple Isotopic Substitution Method). With these methods as well as related unmixed-sample methods, structural information about the selected particles can be obtained without these distortions. We have generalized these methods so that, in addition to globular particles in solution, they can be applied to in situ structures of systems having underlying symmetry and/or net orientation as well. The information obtainable from such experiments is discussed.

  19. Temperature dependence of clusters with attracting vortices in superconducting niobium studied by neutron scattering.

    PubMed

    Pautrat, A; Brûlet, A

    2014-06-11

    We investigated the intermediate mixed state of a superconducting niobium sample using very small angle neutron scattering. We show that this state is stabilized through a sequence where a regular vortex lattice appears, which then coexists with vortex clusters before vanishing at low temperature. Vortices in clusters have a constant periodicity regardless of the applied field and exhibit a temperature dependence close to the one of the penetration depth. The clusters disappear in the high temperature limit. All the results agree with an explanation in terms of vortex attraction due to non-local effects and indicate a negligible role for pinning. Phase coexistence between the Abrikosov vortex lattice and vortex clusters is reported, showing the first-order nature of the boundary line.

  20. Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars.

    PubMed

    Fernandez-Castanon, J; Bomboi, F; Rovigatti, L; Zanatta, M; Paciaroni, A; Comez, L; Porcar, L; Jafta, C J; Fadda, G C; Bellini, T; Sciortino, F

    2016-08-28

    DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed of 196 nucleotides) and to explore the structural signatures of their aggregation process. We report small-angle neutron scattering experiments focused on the evaluation of both the form factor and the temperature evolution of the scattered intensity at a nanostar concentration where the system forms a tetravalent equilibrium gel. We also perform molecular dynamics simulations of one isolated tetramer to evaluate the form factor numerically, without resorting to any approximate shape. The numerical form factor is found to be in very good agreement with the experimental one. Simulations predict an essentially temperature-independent form factor, offering the possibility to extract the effective structure factor and its evolution during the equilibrium gelation. PMID:27586949

  1. Neutron scattering studies on protein dynamics using the human myelin peripheral membrane protein P2

    NASA Astrophysics Data System (ADS)

    Laulumaa, Saara; Kursula, Petri; Natali, Francesca

    2015-01-01

    Myelin is a multilayered proteolipid membrane structure surrounding selected axons in the vertebrate nervous system, which allows the rapid saltatory conduction of nerve impulses. Deficits in myelin formation and maintenance may lead to chronic neurological disease. P2 is an abundant myelin protein from peripheral nerves, binding between two apposing lipid bilayers. We studied the dynamics of the human myelin protein P2 and its mutated P38G variant in hydrated powders using elastic incoherent neutron scattering. The local harmonic vibrations at low temperatures were very similar for both samples, but the mutant protein had increased flexibility and softness close to physiological temperatures. The results indicate that a drastic mutation of proline to glycine at a functional site can affect protein dynamics, and in the case of P2, they may explain functional differences between the two proteins.

  2. Neutron scattering as a probe of liquid crystal polymer-reinforced composite materials

    SciTech Connect

    Hjelm, R.P.; Douglas, E.P.; Benicewicz, B.C.; Langlois, D.A.

    1995-12-31

    This is the final report of a three-year Laboratory-Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). This research project sought to obtain nanoscale and molecular level information on the mechanism of reinforcement in liquid crystal polymer (LCP)-reinforced composites, to realize molecular-reinforced LCP composites, and to test the validity of the concept of molecular reinforcement. Small-angle neutron scattering was used to study the structures in the ternary phase diagram of LCP with liquid crystal thermosets and solvent on length scales ranging from 1-100 nm. The goal of the scattering measurements is to understand the phase morphology and degree of segregation of the reinforcing and matrix components. This information helps elucidate the physics of self assembly in these systems. This work provides an experimental basis for a microengineering approach to composites of vastly improved properties.

  3. Magnetic neutron scattering by magnetic vortices in thin submicron-sized soft ferromagnetic cylinders

    NASA Astrophysics Data System (ADS)

    Metlov, Konstantin L.; Michels, Andreas

    2016-04-01

    Using analytical expressions for the magnetization textures of thin submicron-sized magnetic cylinders in vortex state, we derive closed-form algebraic expressions for the ensuing small-angle neutron scattering (SANS) cross sections. Specifically, for the perpendicular and parallel scattering geometries, we have computed the cross sections for the case of small vortex-center displacements without formation of magnetic charges on the side faces of the cylinder. The results represent a significant qualitative and quantitative step forward in SANS-data analysis on isolated magnetic nanoparticle systems, which are commonly assumed to be homogeneously or stepwise-homogeneously magnetized. We suggest a way to extract the fine details of the magnetic vortex structure during the magnetization process from the SANS measurements in order to help resolving the long-standing question of the magnetic vortex displacement mode.

  4. A microstructural comparison of two nuclear-grade martensitic steels using small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Coppola, R.; Fiori, F.; Little, E. A.; Magnani, M.

    1997-06-01

    Results are presented of a small-angle neutron scattering (SANS) study on two 10-13% Cr martensitic stainless steels of interest for nuclear applications, viz. DIN 1.4914 (MANET specification, for fusion reactors) and AISI 410. The investigation has focussed principally on microstructural effects associated with the differences in chromium content between the two alloys. The size distribution functions determined from nuclear and magnetic SANS components for the two steels given identical heat treatments are in accord with an interpretation based on the presence of ˜ 1 nm size CCr aggregates in the microstructure. Much larger (˜ 10 nm) scattering inhomogeneities with different magnetic contrast are also present and tentatively identified as carbides.

  5. Inelastic neutron scattering spectra of alkali metal (Na, K) bifluorides: The harmonic overtone of v3

    NASA Astrophysics Data System (ADS)

    Waddington, Thomas C.; Howard, Joseph; Brierley (in part), Keith P.; Tomkinson, John

    1982-01-01

    Inelastic neutron scattering spectra of MFHF (M  Na and K) have been measured up to energy transfers of ca. 4000 cm -1 Both 0 → 1 and 0 → 2 transitions of the bending ( v2), and antisymmetric stretching ( v3) modes were observed. A normal harmonic (i.e. no quartic contribution) model for the dynamics of the bifluoride ion is entirely consistent with our observations. Evidence of phonon dispersion was observed in the band shape of v3, but no structure attributable to the LO mode could be found. The similarity of the band shapes of v3 for both NaFHF and KFHF is interpreted in terms of a very short range coupling mechanism.

  6. The inelastic neutron scattering spectrum of chromous acid at high energy transfers

    NASA Astrophysics Data System (ADS)

    Tomkinson, J.; Taylor, A. D.; Howard, J.; Eckert, J.; Goldstone, J. A.

    1985-02-01

    The inelastic incoherent neutron scattering spectrum of chromous acid, at 77 K, is presented. It is dominated by the intense bending mode at 1254 cm-1 with some modes at lower frequencies showing indications of dispersion. The antisymmetric stretch νas(OHS) {‖1>-‖2>} was assigned to a broad band centered at ˜2050 cm-1, significantly displaced for the IR assignment (1650 cm-1). The breadth of the band is due to the dispersion, and kinematic coupling, that is anticipated for this compound. These new data allows us to fit chromous acid more clearly into the general trend of hydrogen bonded compounds. Chromous acid compares very well in its overall INS spectrum with the isomorphous sodium bifluoride, except that the kinematic coupling between νas(OHO) and the symmetric stretch does not occur in this compound.

  7. Localized translational motions in semicrystalline poly(ethylene terephthalate) studied by incoherent quasielastic neutron scattering.

    PubMed

    Sanz, Alejandro; Ezquerra, Tiberio A; García-Gutiérrez, Mari Cruz; Puente-Orench, Inés; Campo, Javier; Nogales, Aurora

    2013-03-01

    One of the simplest ways to confine polymeric materials is by self-assembling during the crystallization process. The remaining amorphous phase is then constrained by the lamellar crystals. In this manuscript, we aim to shed additional light in the understanding of the amorphous chains dynamics of semicrystalline polymers above the Tg by using incoherent quasielastic neutron scattering QENS in a nanoscopic time scale (10(-9)-10(-10)s) on poly(ethylene terephthalate). The observed dynamics is satisfactorily described by a theoretical model that considers that the proton mobility follows a random jump-diffusion in a restricted environment. We demonstrate that the combination of macroscopic with nanoscopic dynamic tools allows a complete description of the confined dynamics on a paradigmatic semicrystalline polymer like poly(ethylene terephthalate).

  8. Stabilization of Model Membrane Systems by Disaccharides. Quasielastic Neutron Scattering Experiments and Atomistic Simulations

    NASA Astrophysics Data System (ADS)

    Doxastakis, Emmanouil; Garcia Sakai, Victoria; Ohtake, Satoshi; Maranas, Janna K.; de Pablo, Juan J.

    2006-03-01

    Trehalose, a disaccharide of glucose, is often used for the stabilization of cell membranes in the absence of water. This work studies the effects of trehalose on model membrane systems as they undergo a melting transition using a combination of experimental methods and atomistic molecular simulations. Quasielastic neutron scattering experiments on selectively deuterated samples provide the incoherent dynamic structure over a wide time range. Elastic scans probing the lipid tail dynamics display clear evidence of a main melting transition that is significantly lowered in the presence of trehalose. Lipid headgroup mobility is considerably restricted at high temperatures and directly associated with the dynamics of the sugar in the mixture. Molecular simulations provide a detailed overview of the dynamics and their spatial and time dependence. The combined simulation and experimental methodology offers a unique, molecular view of the physics of systems commonly employed in cryopreservation and lyophilization processes.

  9. Magnetic neutron scattering by magnetic vortices in thin submicron-sized soft ferromagnetic cylinders

    PubMed Central

    Metlov, Konstantin L.; Michels, Andreas

    2016-01-01

    Using analytical expressions for the magnetization textures of thin submicron-sized magnetic cylinders in vortex state, we derive closed-form algebraic expressions for the ensuing small-angle neutron scattering (SANS) cross sections. Specifically, for the perpendicular and parallel scattering geometries, we have computed the cross sections for the case of small vortex-center displacements without formation of magnetic charges on the side faces of the cylinder. The results represent a significant qualitative and quantitative step forward in SANS-data analysis on isolated magnetic nanoparticle systems, which are commonly assumed to be homogeneously or stepwise-homogeneously magnetized. We suggest a way to extract the fine details of the magnetic vortex structure during the magnetization process from the SANS measurements in order to help resolving the long-standing question of the magnetic vortex displacement mode. PMID:27112640

  10. Quasi elastic and inelastic neutron scattering study of vitamin C aqueous solutions

    NASA Astrophysics Data System (ADS)

    Migliardo, F.; Branca, C.; Magazù, S.; Migliardo, P.; Coppolino, S.; Villari, A.; Micali, N.

    2002-02-01

    In this paper, new results obtained by quasi elastic and inelastic neutron scattering experiments performed on vitamin C ( L-ascorbic acid)/H 2O mixtures are reported. The data analysis of the QENS measurements, by a separation of the diffusive dynamics of hydrated L-ascorbic acid from that of water, furnishes quantitative evidences of a random jump diffusion motion of vitamin C and shows that the water dynamics is strongly affected by the presence of L-ascorbic acid. Concerning the INS experiment, we are able, through the behaviour of neutron spectra across the glass transition temperature ( T g≈233 K for the vitamin C/water system), to collocate the investigated system in the Angell “strong-fragile” scheme.

  11. Theory of neutron scattering from superfluid 4He at finite temperatures

    NASA Astrophysics Data System (ADS)

    Talbot, E.; Griffin, A.

    1984-03-01

    The dynamic structure factor S(Q-->,ω) for a Bose-condensed system is calculated microscopically at temperatures where there are a significant number of thermally excited quasiparticles present. Our work is based on the one-loop diagrammatic approximation, which has been used by Wong and Gould to discuss the low-temperature limit. In our numerical calculations (for Q=0.35 and 0.8 Å-1) of proper, irreducible quantities, we use the Bogoliubov approximation for the coherence factors in conjunction with the experimentally determined quasiparticle spectrum. We find that at high temperatures, the collisionless phonon resonance exhibited by S(Q-->,ω) has a width which increases with the number of thermally excited rotons, in rough agreement with the neutron scattering data of Cowley and Woods as well as those of Woods and Svensson. Our results are compared with those based on a phenomenological treatment of the phonon-roton coupling.

  12. Band Structure of Helimagnons in MnSi Resolved by Inelastic Neutron Scattering.

    PubMed

    Kugler, M; Brandl, G; Waizner, J; Janoschek, M; Georgii, R; Bauer, A; Seemann, K; Rosch, A; Pfleiderer, C; Böni, P; Garst, M

    2015-08-28

    A magnetic helix realizes a one-dimensional magnetic crystal with a period given by the pitch length λh. Its spin-wave excitations-the helimagnons-experience Bragg scattering off this periodicity, leading to gaps in the spectrum that inhibit their propagation along the pitch direction. Using high-resolution inelastic neutron scattering, the resulting band structure of helimagnons was resolved by preparing a single crystal of MnSi in a single magnetic-helix domain. At least five helimagnon bands could be identified that cover the crossover from flat bands at low energies with helimagnons basically localized along the pitch direction to dispersing bands at higher energies. In the low-energy limit, we find the helimagnon spectrum to be determined by a universal, parameter-free theory. Taking into account corrections to this low-energy theory, quantitative agreement is obtained in the entire energy range studied with the help of a single fitting parameter.

  13. Small-angle neutron scattering studies from solutions of bovine nasal cartilage proteoglycan

    SciTech Connect

    Patel, A.; Stivala, S.S.; Damle, S.P.; Gregory, J.D.; Bunick, G.J.; Uberbacher, E.C.

    1985-08-01

    Small-angle neutron scattering, SANS, of the proteoglycan subunit of bovine nasal cartilage in 0.15N LiCl at 25/sup 0/C yielded the radius of gyration, R/sub g/, radius of gyration of the cross-section, R/sub q/, persistence length, a, and the molecular weight, M. The following values were obtained: M = 3.9 x 10/sup 6/, R/sub g/ = 745 A, R/sub q/ = 34.6 A and a = 35.2 A. These values compare favorably with those that were obtained from small angle x-ray scattering, SAXS, of a similar extract. The scattering curve of the proteoglycan subunit in D/sub 2/O showed a characteristic broad peak in the specified angular range similar to that observed from SAXS, thus confirming the polyelectrolyte nature of the proteoglycan. 15 refs., 3 figs., 1 tab. (DT)

  14. Hydration-dependent dynamics of human telomeric oligonucleotides in the picosecond timescale: A neutron scattering study

    SciTech Connect

    Sebastiani, F.; Comez, L.; Sacchetti, F.; Orecchini, A.; Petrillo, C.; Paciaroni, A.; De Francesco, A.; Teixeira, S. C. M.

    2015-07-07

    The dynamics of the human oligonucleotide AG{sub 3}(T{sub 2}AG{sub 3}){sub 3} has been investigated by incoherent neutron scattering in the sub-nanosecond timescale. A hydration-dependent dynamical activation of thermal fluctuations in weakly hydrated samples was found, similar to that of protein powders. The amplitudes of such thermal fluctuations were evaluated in two different exchanged wave-vector ranges, so as to single out the different contributions from intra- and inter-nucleotide dynamics. The activation energy was calculated from the temperature-dependent characteristic times of the corresponding dynamical processes. The trends of both amplitudes and activation energies support a picture where oligonucleotides possess a larger conformational flexibility than long DNA sequences. This additional flexibility, which likely results from a significant relative chain-end contribution to the average chain dynamics, could be related to the strong structural polymorphism of the investigated oligonucleotides.

  15. A new small-angle neutron scattering spectrometer at China Mianyang research reactor

    NASA Astrophysics Data System (ADS)

    Peng, Mei; Sun, Liangwei; Chen, Liang; Sun, Guangai; Chen, Bo; Xie, Chaomei; Xia, Qingzhong; Yan, Guanyun; Tian, Qiang; Huang, Chaoqiang; Pang, Beibei; Zhang, Ying; Wang, Yun; Liu, Yaoguang; Kang, Wu; Gong, Jian

    2016-02-01

    A new pinhole small-angle neutron scattering (SANS) spectrometer, installed at the cold neutron source of the 20 MW China Mianyang Research Reactor (CMRR) in the Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, has been put into use since 2014. The spectrometer is equipped with a multi-blade mechanical velocity selector, a multi-beam collimation system, and a two-dimensional He-3 position sensitive neutron detector. The q-range of the spectrometer covers from 0.01 nm-1 to 5.0 nm-1. In this paper, the design and characteristics of the SANS spectrometer are described. The q-resolution calculations, together with calibration measurements of silver behenate and a dispersion of nearly monodisperse poly-methyl-methacrylate nanoparticles indicate that our SANS spectrometer has a good performance and is now in routine service.

  16. Structure of nanocrystalline palladium and copper studied by small angle neutron scattering

    SciTech Connect

    Sanders, P.G.; Weertman, J.R.; Barker, J.G.

    1996-12-01

    The structure of nanocrystalline palladium and copper, made by inert gas condensation and compaction, was studied using small angle neutron scattering (SANS), optical microscopy, and scanning electron microscopy. The effects of annealing and warm compaction were also examined with these techniques. The SANS results were interpreted using a maximum entropy routine, combined with knowledge of the Archimedes density and hydrogen concentration determined by prompt gamma activation analysis (PGAA). Similar hydrogen concentrations were detected by SANS and PGAA. This hydrogen content, which was approximately 5 at.{percent} in samples compacted at room temperature, was reduced by both annealing and warm compaction. Defects in several size classes were observed, including missing grain pores ({approx_equal}1{endash}50 nm diameter) and defects of micrometer size. Warm compaction produced a lower number density of pores in nanocrystalline palladium, which led to increased density. The observed structure was correlated with Vickers microhardness and fracture surface morphology. {copyright} {ital 1996 Materials Research Society.}

  17. A low resolution model for the chromatin core particle by neutron scattering

    PubMed Central

    Suau, Pedro; Kneale, G.Geoff; Braddock, Gordon W.; Baldwin, John P.; Bradbury, E.Morton

    1977-01-01

    Neutron scattering studies have been applied to chromatin core particles in solution, using the contrast variation technique. On the basis of the contrast dependance of the radius of gyration and the radial distribution function it is shown that the core particle consists of a core containing most of the histone around which is wound the DNA helix,following a path with a mean radius of 4.5 nm,in association with a small proportion of the histones. Separation of the shape from the internal structure, followed by model calculations shows that the overall shape of the particle is that of a flat cylinder with dimensions ca. 11×11×6 nm. Further details of the precise folding of the DNA cannot be deduced from the data, but detailed model calculations support concurrent results from crystallographic studies25. Images PMID:593885

  18. Polyhydroxyalkanoate-based natural synthetic hybrid copolymer films: A small-angle neutron scattering study

    NASA Astrophysics Data System (ADS)

    Foster, L. John R.; Knott, Robert; Sanguanchaipaiwong, Vorapat; Holden, Peter J.

    2006-11-01

    Polyhydroxyalkanoates have attracted attention as biodegradable alternatives to conventional thermoplastics and as biomaterials. Through modification of their biosynthesis using Pseudomonas oleovorans, we have manipulated the material properties of these biopolyesters and produced a natural-synthetic hybrid copolymer of polyhydroxyoctanoate- block-diethylene glycol (PHO- b-DEG). A mixture of PHO and PHO-DEG were solvent cast from analytical grade chloroform and analysed using small-angle neutron scattering. A scattering pattern, easily distinguished above the background, was displayed by the films with a diffraction ring at q∼0.12 Å -1. This narrow ring of intensity is suggestive of a highly ordered system. Analysis of the diffraction pattern supported this concept and showed a d-spacing of approximately 50 Å. In addition, conformation of the hybrid polymer chains can be manipulated to support their self-assembly into ordered microporous films.

  19. Mixed micelles of alkyltrimethylammonium halides A small-angle neutron-scattering study

    NASA Astrophysics Data System (ADS)

    Aswal, V. K.; Goyal, P. S.

    1998-01-01

    Mixed micelles of alkyltrimethylammonium halides have been studied using small-angle neutron scattering (SANS). The experiments were carried out on mixed micellar solutions (CTAB + DTAB, CTAB + TTAB and TTAB + DTAB) of surfactants with the same head group but different chain lengths. The measurements were also made from the mixture of surfactants with the same chain length but different head groups of CTAB + CDAB and CTAB + CTAC. The surfactant components were mixed in the molar proportions of 1:1 and the total concentration was kept 0.2 M. It is found that size, aggregation number and the fractional charge on the micelle in the mixed systems have values in between those for the pure-component systems.

  20. Small angle neutron scattering analysis of novel carbons for lithium secondary batteries.

    SciTech Connect

    Sandi, G.; Thiyagarajan, P.; Winans, R.; Carrado, K.

    1998-01-14

    Small angle neutron scattering analyses of carbonaceous materials used as anodes in lithium ion cells have been performed. The carbons have been synthesized using pillared clays (PILCs) as inorganic templates. Pillared clays are layered silicates whose sheets have been permanently propped open by sets of thermally stable molecular props. The calcined PILC was loaded with five different organic precursors and heated at 700 C under nitrogen. When the inorganic pillars were removed by acid treatment, carbon sheets are produced with holes. The fitting of the data in the high q region suggested that the carbon sheets have voids with radii ranging from 4 to 8 {angstrom}. Similar radii were obtained for the PILC and PILC/organic precursor, which suggests that the carbon was well distributed in the clay prior to pyrolysis.

  1. Refined model of the {Fe9} magnetic molecule from low-temperature inelastic neutron scattering studies

    SciTech Connect

    Engelhardt, Larry; Demmel, Franz; Luban, Marshall; Timco, Grigore A; Tuna, Floriana; Winpenny, Richard E

    2014-06-01

    We present a refined model of the {Fe9} tridiminished icosahedron magnetic molecule system. This molecule was originally modeled as being composed of two ({Fe3} and {Fe6}) clusters, with the Fe3+ ions within each cluster being coupled via exchange interactions, but with no coupling between the clusters. The present inelastic neutron scattering (INS) measurements were used to probe the low-lying energy spectrum of {Fe9}, and these results demonstrate that the previously published model of two uncoupled clusters is incomplete. To achieve agreement between the experiment and theory, we have augmented the model with relatively small exchange coupling between the clusters. A combination of Lanczos matrix diagonalization and quantum Monte Carlo simulations have been used to achieve good agreement between the experimental data and the improved model of the full {Fe9} system despite the complexity of this model (with Hilbert space dimension >107).

  2. Micelle structural studies on oil solubilization by a small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Putra, Edy Giri Rachman; Seong, Baek Seok; Ikram, Abarrul

    2009-02-01

    A small-angle neutron scattering (SANS) technique was applied to reveal the micelle structural changes. The micelle structural changes of 0.3 M sodium dodecyl sulfate (SDS) concentration by addition of various oil, i.e. n-hexane, n-octane, and n-decane up to 60% (v/v) have been investigated. It was found that the size, aggregation number and the structures of the micelles changed exhibiting that the effective charge on the micelle decreases with an addition of oil. There was a small increase in minor axis of micelle while the correlation peak shifted to a lower momentum transfer Q and then to higher Q by a further oil addition.

  3. Multiple magnetic scattering in small-angle neutron scattering of Nd–Fe–B nanocrystalline magnet

    PubMed Central

    Ueno, Tetsuro; Saito, Kotaro; Yano, Masao; Ito, Masaaki; Shoji, Tetsuya; Sakuma, Noritsugu; Kato, Akira; Manabe, Akira; Hashimoto, Ai; Gilbert, Elliot P.; Keiderling, Uwe; Ono, Kanta

    2016-01-01

    We have investigated the influence of multiple scattering on the magnetic small-angle neutron scattering (SANS) from a Nd–Fe–B nanocrystalline magnet. We performed sample-thickness- and neutron-wavelength-dependent SANS measurements, and observed the scattering vector dependence of the multiple magnetic scattering. It is revealed that significant multiple scattering exists in the magnetic scattering rather than the nuclear scattering of Nd–Fe–B nanocrystalline magnet. It is considered that the mean free path of the neutrons for magnetic scattering is rather short in Nd–Fe–B magnets. We analysed the SANS data by the phenomenological magnetic correlation model considering the magnetic microstructures and obtained the microstructural parameters. PMID:27321149

  4. Dynamics in poly vinyl alcohol (PVA) based hydrogel: Neutron scattering study

    SciTech Connect

    Prabhudesai, S. A. Mitra, S.; Mukhopadhyay, R.; Lawrence, Mathias B.; Desa, J. A. E.

    2015-06-24

    Results of quasielastic neutron scattering measurements carried out on Poly Vinyl Alcohol (PVA) based hydrogels are reported here. PVA hydrogels are formed using Borax as a cross-linking agent in D{sub 2}O solvent. This synthetic polymer can be used for obtaining the hydrogels with potential use in the field of biomaterials. The aim of this paper is to study the dynamics of polymer chain in the hydrogel since it is known that polymer mobility influences the kinetics of loading and release of drugs. It is found that the dynamics of hydrogen atoms in the polymer chain could be described by a model where the diffusion of hydrogen atoms is limited within a spherical volume of radius 3.3 Å. Average diffusivity estimated from the behavior of quasielastic width is found to be 1.2 × 10{sup −5} cm{sup 2}/sec.

  5. Collective excitations in liquid CD4: Neutron scattering and molecular-dynamics simulations

    NASA Astrophysics Data System (ADS)

    Guarini, E.; Bafile, U.; Barocchi, F.; Demmel, F.; Formisano, F.; Sampoli, M.; Venturi, G.

    2005-12-01

    We have investigated the dynamic structure factor S(Q,ω) of liquid CD4 at T = 97.7 K in the wave vector range 2 <= Q/nm-1 <= 15 by means of neutron scattering and molecular-dynamics simulation, in order to study the centre-of-mass collective dynamics. The agreement between the experimental spectra and those simulated using a recent ab initio based intermolecular potential is good, particularly at low Q. Underdamped collective excitations, detected in the whole experimental Q-range, characterize the dynamics of liquid CD4 as markedly different from that of other molecular liquids. Also, the energy and damping of collective excitations in methane are shown to differ considerably, even at the lowest measured Q-values, from those of linearized hydrodynamic modes. An empirical relation, able to reconcile the different wave vector ranges of mode propagation observed in disparate liquids, is investigated.

  6. IB: A Monte Carlo simulation tool for neutron scattering instrument design under PVM and MPI

    NASA Astrophysics Data System (ADS)

    Zhao, Jinkui

    2011-12-01

    Design of modern neutron scattering instruments relies heavily on Monte Carlo simulation tools for optimization. IB is one such tool written in C++ and implemented under Parallel Virtual Machine and the Message Passing Interface. The program was initially written for the design and optimization of the EQ-SANS instrument at the Spallation Neutron Source. One of its features is the ability to group simple instrument components into more complex ones at the user input level, e.g. grouping neutron mirrors into neutron guides and curved benders. The simulation engine manages the grouped components such that neutrons entering a group are properly operated upon by all components, multiple times if needed, before exiting the group. Thus, only a few basic optical modules are needed at the programming level. For simulations that require higher computer speeds, the program can be compiled and run in parallel modes using either the PVM or the MPI architectures.

  7. Undergraduate research using γ-ray spectroscopy following inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Hicks, Sally F.; Vanhoy, J. R.

    2007-08-01

    Undergraduate students at the University of Dallas (UD) have played a significant role in the investigations of the low-lying collective nuclear excitations observed in the Z = 52 isotopes. These studies were undertaken using γ-ray spectroscopy following inelastic neutron scattering at the University of Kentucky Low-Energy Nuclear Accelerator Facility. Of particular importance in these investigations is the ability to measure γ-ray Doppler shifts in order to extract lifetimes of excited levels ranging from a few fs to 1 ps. UD students have been actively involved in all aspects of the research from operation of the modified CN Van de Graaff accelerator to comparisons of experimental results with model calculations. An overview of undergraduate involvement in this research will be presented, as well as the most recent results of their investigations.

  8. Magnetic liposomes and entrapping : time-resolved neutron scattering TR-SANS and electron microscopy

    NASA Astrophysics Data System (ADS)

    Nawroth, Thomas; Rusp, Monika; May, Roland P.

    2004-07-01

    Magnetic liposomes were prepared by a novel method from stabilized iron-complex solutions and biogenic phospholipids using a pH-jump procedure. During preparation Boron was entrapped inside the liposomes. This enables the later application in Neutron capture cancer therapy, a local radiation therapy, as well as rheological experiments with magnetic tweezers. The formation of the liposomes and the internal iron oxide structure was observed by time-resolved neutron scattering TR-SANS and electron microscopy using a stopped-flow mixing device. The liposome size was estimated by dynamic light scattering (DLS) also. Under selected conditions, the iron oxide was obtained as shell located at the inner surface of the lipid layer. Thus the internal volume was free for entrapping of other material, e.g. the Boron compounds for Neutron capture or drug targetting applications. The magnetic shell liposomes revealed a typical size of 100-400nm, as required for applications in vivo.

  9. Characterization of porous materials using combined small-angle X-ray and neutron scattering techniques

    SciTech Connect

    Hu, Naiping; Borkar, Neha; Kohls, Doug; Schaefer, Dale W.

    2014-09-24

    A combination of ultra small angle X-ray scattering (USAXS) and ultra small angle neutron scattering (USANS) is used to characterize porous materials. The analysis methods yield quantitative information, including the mean skeletal chord length, mean pore chord length, skeletal density, and composition. A mixed cellulose ester (MCE) membrane with a manufacturer-labeled pore size of 0.1 {mu}m was used as a model to elucidate the specifics of the method. Four approaches describing four specific scenarios (different known parameters and form of the scattering data) are compared. Pore chords determined using all four approaches are in good agreement with the scanning electron microscopy estimates but are larger than the manufacturer's nominal pore size. Our approach also gives the average chord of the skeletal solid (struts) of the membrane, which is also consistent for all four approaches. Combined data from USAXS and USANS gives the skeletal density and the strut composition.

  10. On the neutron scattering length density of proteins in H2O/D2O

    NASA Astrophysics Data System (ADS)

    Efimova, Y. M.; van Well, A. A.; Hanefeld, U.; Wierczinski, B.; Bouwman, W. G.

    2004-07-01

    The structure of the protein layers adsorbed at different interfaces can be determined by using neutron-reflection and small-angle neutron scattering. For highlighting the adsorbed protein layer at the interface, the technique of contrast-variation by changing the H2O/D2O ratio, is often used. For determining the scattering length density, both the protein volume in solution and the total scattering length of the protein is needed. The volume is calculated from the amino-acid sequence. For calculating the scattering length, the H/D exchange of the labile protons of the protein should be taken into account. For monitoring the H/D exchange, Positive Electrospray Ionization Mass Spectroscopy was applied. We compare experimental results for the exchange in lysozyme and β-casein with theoretical calculations. The importance of using the correct protein scattering-length density is elucidated by simultaneous model fitting to neutron reflection data at different water contrasts.

  11. Anomalous vibrational modes in acetanilide: A F. D. S. incoherent inelastic neutron scattering study

    SciTech Connect

    Barthes, M.; Moret, J. ); Eckert, J.; Johnson, S.W.; Swanson, B.I.; Unkefer, C.J. )

    1991-01-01

    The origin of the anomalous infra-red and Raman modes in acetanilide (C{sub 6}H{sub 5}NHCOCH{sub 3}, or ACN), remains a subject of considerable controversy. One family of theoretical models involves Davydov-like solitons nonlinear vibrational coupling, or polaronic'' localized modes. An alternative interpretation of the extra-bands in terms of a Fermi resonance was proposed and recently the existence of slightly non-degenerate hydrogen atom configurations in the H-bond was suggested as an explanation for the anomalies. In this paper we report some new results on the anomalous vibrational modes in ACN that were obtained by inelastic incoherent neutron scattering (INS).

  12. Relationship between solution structure and phase behavior: a neutron scattering study of concentrated aqueous hexamethylenetetramine solutions.

    PubMed

    Burton, R C; Ferrari, E S; Davey, R J; Finney, J L; Bowron, D T

    2009-04-30

    The water-hexamethylenetetramine system displays features of significant interest in the context of phase equilibria in molecular materials. First, it is possible to crystallize two solid phases depending on temperature, both hexahydrate and anhydrous forms. Second, saturated aqueous solutions in equilibrium with these forms exhibit a negative dependence of solubility (retrograde) on temperature. In this contribution, neutron scattering experiments (with isotopic substitution) of concentrated aqueous hexamethylenetetramine solutions combined with empirical potential structure refinement (EPSR) were used to investigate the time-averaged atomistic details of this system. Through the derivation of radial distribution functions, quantitative details emerge of the solution coordination, its relationship to the nature of the solid phases, and of the underlying cause of the solubility behavior of this molecule.

  13. Small-angle neutron scattering and molecular dynamics structural study of gelling DNA nanostars

    NASA Astrophysics Data System (ADS)

    Fernandez-Castanon, J.; Bomboi, F.; Rovigatti, L.; Zanatta, M.; Paciaroni, A.; Comez, L.; Porcar, L.; Jafta, C. J.; Fadda, G. C.; Bellini, T.; Sciortino, F.

    2016-08-01

    DNA oligomers with properly designed sequences self-assemble into well defined constructs. Here, we exploit this methodology to produce bulk quantities of tetravalent DNA nanostars (each one composed of 196 nucleotides) and to explore the structural signatures of their aggregation process. We report small-angle neutron scattering experiments focused on the evaluation of both the form factor and the temperature evolution of the scattered intensity at a nanostar concentration where the system forms a tetravalent equilibrium gel. We also perform molecular dynamics simulations of one isolated tetramer to evaluate the form factor numerically, without resorting to any approximate shape. The numerical form factor is found to be in very good agreement with the experimental one. Simulations predict an essentially temperature-independent form factor, offering the possibility to extract the effective structure factor and its evolution during the equilibrium gelation.

  14. Hydrogen diffusion in bulk and nanocrystalline palladium: A quasielastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Kofu, Maiko; Hashimoto, Naoki; Akiba, Hiroshi; Kobayashi, Hirokazu; Kitagawa, Hiroshi; Tyagi, Madhusudan; Faraone, Antonio; Copley, John R. D.; Lohstroh, Wiebke; Yamamuro, Osamu

    2016-08-01

    The diffusion dynamics of hydrogen in bulk and nanocrystalline palladium has been examined using quasielastic neutron scattering (QENS). With respect to bulk PdH0.73, two relaxation processes were found. For both processes, the variation of the relaxation times with momentum transfer was well reproduced by a model of jump diffusion between adjacent octahedral sites. Upon cooling the fast relaxation fraction decreases. The result suggests that the slow relaxation corresponds to jumps between the ground states and the fast one between excited states. In nanocrystalline PdH0.47 with a size of 8 nm, we found a fast diffusion process with a smaller activation energy in addition to the one observed in the bulk sample. This process could be due to the motion of hydrogen atoms in the subsurface region where the potential energy surface is substantially modified by surface strain/distortion effects.

  15. Hydrogen species motion in piezoelectrics: A quasi-elastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Alvine, K. J.; Tyagi, M.; Brown, C. M.; Udovic, T. J.; Jenkins, T.; Pitman, S. G.

    2012-03-01

    Hydrogen is known to damage or degrade piezoelectric materials, at low pressure for ferroelectric random access memory applications, and at high pressure for hydrogen-powered vehicle applications. The piezoelectric degradation is in part governed by the motion of hydrogen species within the piezoelectric materials. We present here quasi-elastic neutron scattering (QENS) measurements of the local hydrogen species motion within lead zirconate titanate (PZT) and barium titanate (BTO) on samples charged by exposure to high-pressure gaseous hydrogen (≈17 MPa). Neutron vibrational spectroscopy (NVS) studies of the hydrogen-enhanced vibrational modes are presented as well. Results are discussed in the context of theoretically predicted interstitial hydrogen lattice sites and compared to comparable bulk diffusion studies of hydrogen diffusion in lead zirconate titanate.

  16. Investigating the Defect Structures in Transparent Conducting Oxides Using X-ray and Neutron Scattering Techniques

    SciTech Connect

    González, Gabriela B.

    2012-10-23

    Transparent conducting oxide (TCO) materials are implemented into a wide variety of commercial devices because they possess a unique combination of high optical transparency and high electrical conductivity. Created during the processing of the TCOs, defects within the atomic-scale structure are responsible for their desirable optical and electrical properties. Therefore, studying the defect structure is essential to a better understanding of the behavior of transparent conductors. X-ray and neutron scattering techniques are powerful tools to investigate the atomic lattice structural defects in these materials. This review paper presents some of the current developments in the study of structural defects in n-type TCOs using x-ray diffraction (XRD), neutron diffraction, extended x-ray absorption fine structure (EXAFS), pair distribution functions (PDFs), and x-ray fluorescence (XRF).

  17. Highlighting liquid water trapped in Neolithic Chassey flints using Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Noirez, L.; Sciau, Ph.; Ratel-Ramond, N.; Baroni, P.

    2016-09-01

    A specific lithic manufacturing of flints has emerged in the South of France from 4200 to 3500 ca B.C. This treatment involving a smooth thermal exposure procures an improvement of the ease of detachment and of the cutting properties of the flints. The origin of these new properties remains misunderstood. High resolution large angle neutron scattering (Barotron detector) is used to describe the structural modifications occurring after the thermal treatment. The comparison of the scattering exhibited by native silica flints and flints treated at the Neothilic age does not show a structural change but indicates a significant increase of the quantity of liquid water trapped in the treated flint. It is suggested that the Neolithic treatment was proceeded in several steps including a prior wetting of the flint and then a thermal treatment closing the porosity and trapping the liquid water inside the silica flint.

  18. Calibration and absolute normalization procedure of a new Deep Inelastic Neutron Scattering spectrometer

    NASA Astrophysics Data System (ADS)

    Rodríguez Palomino, L. A.; Blostein, J. J.; Dawidowski, J.

    2011-08-01

    We describe the calibration process of a new Deep Inelastic Neutron Scattering (DINS) spectrometer, recently implemented at the Bariloche Electron LINAC (Argentina), consisting in the determination of the incident neutron spectrum, dead-time and electronic delay of the data acquisition line, and detector bank efficiency. For this purpose, samples of lead, polyethylene and graphite of different sizes were employed. Their measured spectra were corrected by multiple scattering, attenuation and detector efficiency effects, by means of an ad hoc Monte Carlo code. We show that the corrected spectra are correctly scaled with respect to the scattering power of the tested materials within a 2% of experimental error, thus allowing us to define an experimental constant that links the arbitrary experimental scale (number of recorded counts per monitor counts) with the involved cross-sections. The present work also serves to analyze the existence of possible sources of systematic errors.

  19. Multiple magnetic scattering in small-angle neutron scattering of Nd-Fe-B nanocrystalline magnet.

    PubMed

    Ueno, Tetsuro; Saito, Kotaro; Yano, Masao; Ito, Masaaki; Shoji, Tetsuya; Sakuma, Noritsugu; Kato, Akira; Manabe, Akira; Hashimoto, Ai; Gilbert, Elliot P; Keiderling, Uwe; Ono, Kanta

    2016-06-20

    We have investigated the influence of multiple scattering on the magnetic small-angle neutron scattering (SANS) from a Nd-Fe-B nanocrystalline magnet. We performed sample-thickness- and neutron-wavelength-dependent SANS measurements, and observed the scattering vector dependence of the multiple magnetic scattering. It is revealed that significant multiple scattering exists in the magnetic scattering rather than the nuclear scattering of Nd-Fe-B nanocrystalline magnet. It is considered that the mean free path of the neutrons for magnetic scattering is rather short in Nd-Fe-B magnets. We analysed the SANS data by the phenomenological magnetic correlation model considering the magnetic microstructures and obtained the microstructural parameters.

  20. Form fluctuations of polymer loaded spherical microemulsions studied by neutron scattering and dielectric spectroscopy

    SciTech Connect

    Kuttich, B. Stühn, B.; Falus, P.; Grillo, I.

    2014-08-28

    We investigate the structure and shell dynamics of the droplet phase in water/AOT/octane microemulsions with polyethyleneglycol (M{sub W} = 1500) molecules loaded in the droplets. Size and polydispersity of the droplets is determined with small angle X-ray scattering and small angle neutron scattering experiments. Shell fluctuations are measured with neutron spin echo spectroscopy and related to the dynamic percolation seen in dielectric spectroscopy. Shell fluctuations are found to be well described by the bending modulus of the shell and the viscosities inside and outside the droplets. Addition of the polymer decreases the modulus for small droplets. For large droplets the opposite is found as percolation temperature shifts to higher values.

  1. Study of the enzyme ascorbate oxidase by small angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Maritano, S.; Carsughi, F.; Fontana, M. P.; Marchesini, A.

    1996-09-01

    We report a study of the large scale structure of the "blue" copper enzyme ascorbate oxidase by small angle neutron scattering. The enzyme has been extracted from zucchini and studied in solutions of two different preparations. Contrast variation method was used by performing the measurements in water, heavy water and mixtures of H 2OD 2O. Our data show that, at least at the concentrations used here, the gyration radius of the enzyme is about 34 Å; with such a value our analysis is most consistent with a value of 70 KDa for the molecular weight of ascorbate oxidase in the conditions of our experiment. This is in contrast to the generally accepted value of 140 KDa, obtained by other techniques at high concentrations (e.g. greater than 2 mg ml -1). The possible origins of such a discrepancy are discussed.

  2. Molecular Dynamics and Neutron Scattering Study of Glucose Solutions Confined in MCM-41

    PubMed Central

    Lerbret, Adrien; Lelong, Gérald; Mason, Philip E.; Saboungi, Marie-Louise; Brady, John W.

    2011-01-01

    Glucose aqueous solutions confined in MCM-41 cylindrical pores of diameter 3.2 nm have been studied by molecular dynamics (MD) simulations and quasielastic neutron scattering (QENS). MD simulations reveal a strong preferential interaction of glucose molecules with the silica walls, which induces significant concentration gradients within the pore. The influence of glucose on the structural and dynamical properties of water strongly depends on the region of the pore considered. The distortion of the hydrogen bond network (HBN) and of the tetrahedral organization of interfacial water molecules induced by silica is much stronger than that induced by glucose molecules. The interfacial glucose molecules diffuse about one order of magnitude slower than those in the core region. Differences in affinities for silica of the different species in confined hydrogen-bonded mixtures induce significant structural and dynamical heterogeneities not present in bulk solutions. PMID:21214282

  3. Multiple magnetic scattering in small-angle neutron scattering of Nd-Fe-B nanocrystalline magnet.

    PubMed

    Ueno, Tetsuro; Saito, Kotaro; Yano, Masao; Ito, Masaaki; Shoji, Tetsuya; Sakuma, Noritsugu; Kato, Akira; Manabe, Akira; Hashimoto, Ai; Gilbert, Elliot P; Keiderling, Uwe; Ono, Kanta

    2016-01-01

    We have investigated the influence of multiple scattering on the magnetic small-angle neutron scattering (SANS) from a Nd-Fe-B nanocrystalline magnet. We performed sample-thickness- and neutron-wavelength-dependent SANS measurements, and observed the scattering vector dependence of the multiple magnetic scattering. It is revealed that significant multiple scattering exists in the magnetic scattering rather than the nuclear scattering of Nd-Fe-B nanocrystalline magnet. It is considered that the mean free path of the neutrons for magnetic scattering is rather short in Nd-Fe-B magnets. We analysed the SANS data by the phenomenological magnetic correlation model considering the magnetic microstructures and obtained the microstructural parameters. PMID:27321149

  4. Spin echo small angle neutron scattering using a continuously pumped {sup 3}He neutron polarisation analyser

    SciTech Connect

    Parnell, S. R.; Li, K.; Yan, H.; Stonaha, P.; Li, F.; Wang, T.; Baxter, D. V.; Snow, W. M.; Washington, A. L.; Walsh, A.; Chen, W. C.; Parnell, A. J.; Fairclough, J. P. A.; Pynn, R.

    2015-02-15

    We present a new instrument for spin echo small angle neutron scattering (SESANS) developed at the Low Energy Neutron Source at Indiana University. A description of the various instrument components is given along with the performance of these components. At the heart of the instrument are a series of resistive coils to encode the neutron trajectory into the neutron polarisation. These are shown to work well over a broad range of neutron wavelengths. Neutron polarisation analysis is accomplished using a continuously operating neutron spin filter polarised by Rb spin-exchange optical pumping of {sup 3}He. We describe the performance of the analyser along with a study of the {sup 3}He polarisation stability and its implications for SESANS measurements. Scattering from silica Stöber particles is investigated and agrees with samples run on similar instruments.

  5. Molecular mobility in Medicago truncatula seed during early stage of germination: Neutron scattering and NMR investigations

    NASA Astrophysics Data System (ADS)

    Falourd, Xavier; Natali, Francesca; Peters, Judith; Foucat, Loïc

    2014-01-01

    First hours of Medicago truncatula (MT) seeds germination were investigated using elastic incoherent neutron scattering (EINS) and nuclear magnetic resonance (NMR), to follow respectively how macromolecular motions and water mobility evolve when water permeates into the seed. From EINS results, it was shown that there is an increase in macromolecular mobility with the water uptake. Changes in NMR relaxation parameters reflected microstructural changes associated with the recovery of the metabolic processes. The EINS investigation of the effect of temperature on macromolecular motions showed that there is a relationship between the amount of water in the seeds and the effect of freezing-thawing cycle. The NMR relaxometry results obtained at 253 K allowed establishing possible link between the freezing of water molecules tightly bound to macromolecules and their drastic motion restriction around 250 K, as observed with EINS at the highest water content.

  6. Dynamics in poly vinyl alcohol (PVA) based hydrogel: Neutron scattering study

    NASA Astrophysics Data System (ADS)

    Prabhudesai, S. A.; Lawrence, Mathias B.; Mitra, S.; Desa, J. A. E.; Mukhopadhyay, R.

    2015-06-01

    Results of quasielastic neutron scattering measurements carried out on Poly Vinyl Alcohol (PVA) based hydrogels are reported here. PVA hydrogels are formed using Borax as a cross-linking agent in D2O solvent. This synthetic polymer can be used for obtaining the hydrogels with potential use in the field of biomaterials. The aim of this paper is to study the dynamics of polymer chain in the hydrogel since it is known that polymer mobility influences the kinetics of loading and release of drugs. It is found that the dynamics of hydrogen atoms in the polymer chain could be described by a model where the diffusion of hydrogen atoms is limited within a spherical volume of radius 3.3 Å. Average diffusivity estimated from the behavior of quasielastic width is found to be 1.2 × 10-5 cm2/sec.

  7. Small-angle neutron scattering from polymer hydrogels with memory effect for medicine immobilization

    SciTech Connect

    Kulvelis, Yu. V. Lebedev, V. T.; Trunov, V. A.; Pavlyuchenko, V. N.; Ivanchev, S. S.; Primachenko, O. N.; Khaikin, S. Ya.

    2011-12-15

    Hydrogels synthesized based on cross-linked copolymers of 2-hydroxyethyl methacrylate and functional monomers (acrylic acid or dimethylaminoethyl methacrylate), having a memory effect with respect to target medicine (cefazolin), have been investigated by small-angle neutron scattering. The hydrogels are found to have a two-level structural organization: large (up to 100 nm) aggregates filled with network cells (4-7 nm in size). The structural differences in the anionic, cationic, and amphiphilic hydrogels and the relationship between their structure and the ability of hydrogels to absorb moisture are shown. A relationship between the memory effect during cefazolin immobilization and the internal structure of hydrogels, depending on their composition and type of functional groups, is established.

  8. Fast Proton Hopping Detection in Ice Ih by Quasi-Elastic Neutron Scattering

    SciTech Connect

    Presiado, Itay; Lal, Jyotsana; Mamontov, Eugene; Kolesnikov, Alexander I; Huppert, Dan I

    2011-01-01

    Quasi-elastic neutron scattering was employed on samples of HCl-doped polycrystalline ice I{sub h}. The analysis of the scattering signal provides the excess proton hopping time, {tau}{sub hop}, in the temperature range of 140-195 K. The hopping time strongly depends on the temperature of the sample, and the activation energy of a hopping step is 17 kJ/mol. The values of {tau}{sub hop} of the current experiment are in good agreement with calculated values derived from previous photochemical experiments,(1) in which we found that the proton hopping time at T > 242 K is on the order of 200 fs, roughly 10 times shorter than in liquid water at room temperature.

  9. Fast proton hopping detection in ice I{sub h} by quasi-elastic neutron scattering.

    SciTech Connect

    Presiado, I.; Lal, J.; Mamontov, E.; Kolesnikov, A. I.; Huppert, D.

    2011-01-01

    Quasi-elastic neutron scattering was employed on samples of HCl-doped polycrystalline ice I{sub h}. The analysis of the scattering signal provides the excess proton hopping time, {tau}{sub hop}, in the temperature range of 140-195 K. The hopping time strongly depends on the temperature of the sample, and the activation energy of a hopping step is 17 kJ/mol. The values of {tau}{sub hop} of the current experiment are in good agreement with calculated values derived from previous photochemical experiments, in which we found that the proton hopping time at T > 242 K is on the order of 200 fs, roughly 10 times shorter than in liquid water at room temperature.

  10. Incoherent Quasielastic Neutron Scattering study of hydrogen diffusion in thorium-zirconium hydrides

    NASA Astrophysics Data System (ADS)

    Terrani, Kurt A.; Mamontov, Eugene; Balooch, Mehdi; Olander, Donald R.

    2010-06-01

    Monophase thorium-zirconium hydrides (ThZr 2H x) have been fabricated starting from a metallic alloy and the hydrogen stoichiometry determined by X-ray diffraction. Incoherent Quasielastic Neutron Scattering (IQNS) on the hydrides was conducted over the temperature range 650-750 K at the Backscattering Silicon Spectrometer (BASIS) at the Spallation Neutron Source (SNS) at ORNL. The isotropic Chudley-Elliott model was utilized to analyze the quasielastic linewidth broadening data as function of momentum transfer. The diffusion coefficient and average jump distance of hydrogen atoms in ThZr 2H 5.6 and ThZr 2H 6.2 were extracted from the measurements.

  11. Hydration-dependent dynamics of human telomeric oligonucleotides in the picosecond timescale: A neutron scattering study

    NASA Astrophysics Data System (ADS)

    Sebastiani, F.; Longo, M.; Orecchini, A.; Comez, L.; De Francesco, A.; Muthmann, M.; Teixeira, S. C. M.; Petrillo, C.; Sacchetti, F.; Paciaroni, A.

    2015-07-01

    The dynamics of the human oligonucleotide AG3(T2AG3)3 has been investigated by incoherent neutron scattering in the sub-nanosecond timescale. A hydration-dependent dynamical activation of thermal fluctuations in weakly hydrated samples was found, similar to that of protein powders. The amplitudes of such thermal fluctuations were evaluated in two different exchanged wave-vector ranges, so as to single out the different contributions from intra- and inter-nucleotide dynamics. The activation energy was calculated from the temperature-dependent characteristic times of the corresponding dynamical processes. The trends of both amplitudes and activation energies support a picture where oligonucleotides possess a larger conformational flexibility than long DNA sequences. This additional flexibility, which likely results from a significant relative chain-end contribution to the average chain dynamics, could be related to the strong structural polymorphism of the investigated oligonucleotides.

  12. Elucidating the Molecular Deformation Mechanism of Entangled Polymers in Fast Flow by Small Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Wang, Yangyang; Sanchez-Diaz, Luis; Cheng, Shiwang; Hong, Kunlun; Chen, Wei-Ren; Liu, Jianning; Lin, Panpan; Wang, Shi-Qing

    Understanding the viscoelastic properties of polymers is of fundamental and practical importance because of the vast and ever expanding demand of polymeric materials in daily life. Our current theoretical framework for describing the nonlinear flow behavior of entangled polymers is built upon the tube model pioneered by de Gennes, Doi, and Edwards. In this work, we critically examine the central hypothesis of the tube model for nonlinear rheology using small angle neutron scattering (SANS). While the tube model envisions a unique non-affine elastic deformation mechanism for entangled polymers, our SANS measurements show that the evolution of chain conformation of a well-entangled polystyrene melt closely follows the affine deformation mechanism in uniaxial extension, even when the Rouse Weissenberg number is much smaller than unity. This result provides a key clue for understanding the molecular deformation mechanism of entangled polymers in fast flow. Several implications from our analysis will be discussed in this talk.

  13. Combined molecular dynamics and neutron scattering study of alpha-lactalbumin

    NASA Astrophysics Data System (ADS)

    Tarek, M.; Neumann, D. A.; Tobias, D. J.

    2002-03-01

    Molecular dynamics simulations and quasielastic neutron scattering have been used to elucidate differences in the dynamics of the native state and the partially folded, molten globule state of the protein, alpha-lactalbumin in solution. The neutron results, which are dominated by scattering from non-labile protons, demonstrate that the side-chains in the molten globules are significantly more mobile than those in the native protein. Molecular dynamics results, which reproduce the measured quasielastic neutron spectra extremely well, show that the observed dynamic changes arise primarily from the particular region of the protein that forms a beta sheet in the native state and unfolds to a random coil in the molten globule. Thus the spectroscopic results clearly reflect the formation of secondary structures that occurs as a protein folds.

  14. A United Effort for Crystal Growth, Neutron Scattering, and X-ray Scattering Studies of Novel Correlated Electron Materials

    SciTech Connect

    Lee, Young S.

    2015-02-12

    The research accomplishments during the award involved experimental studies of correlated electron systems and quantum magnetism. The techniques of crystal growth, neutron scattering, x-ray scattering, and thermodynamic & transport measurements were employed, and graduate students and postdoctoral research associates were trained in these techniques.

  15. X-ray and Neutron Scattering Study of the Formation of Core–Shell-Type Polyoxometalates

    DOE PAGES

    Yin, Panchao; Wu, Bin; Mamontov, Eugene; Daemen, Luke L.; Cheng, Yongqiang; Li, Tao; Seifert, Soenke; Hong, Kunlun; Bonnesen, Peter V.; Keum, Jong Kahk; et al

    2016-02-05

    A typical type of core-shell polyoxometalates can be obtained through the Keggin-type polyoxometalate-templated growth of a layer of spherical shell structure of {Mo72Fe30}. Small angle X-ray scattering is used to study the structural features and stability of the core-shell structures in aqueous solutions. Time-resolved small angle X-ray scattering is applied to monitor the synthetic reactions and a three-stage formation mechanism is proposed to describe the synthesis of the core-shell polyoxometalates based on the monitoring results. Quasi-elastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core-shell structures and two different types of water molecules,more » the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures. A typical type of core shell polyoxometalates can be obtained through the Keggin-type polyoxometalate-templated growth of a layer of spherical shell structure of {Mo72Fe30}. Small-angle X-ray scattering is used to study the structural features and stability of the core shell structures in aqueous solutions. Time-resolved small-angle X-ray scattering is applied to monitor the synthetic reactions, and a three-stage formation mechanism is proposed to describe the synthesis of the core shell polyoxometalates based on the monitoring results. New protocols have been developed by fitting the X-ray data with custom physical models, which provide more convincing, objective, and completed data interpretation. Quasi-elastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core shell structures, and two different types of water molecules, the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures.« less

  16. Direct comparison of elastic incoherent neutron scattering experiments with molecular dynamics simulations of DMPC phase transitions.

    PubMed

    Aoun, Bachir; Pellegrini, Eric; Trapp, Marcus; Natali, Francesca; Cantù, Laura; Brocca, Paola; Gerelli, Yuri; Demé, Bruno; Marek Koza, Michael; Johnson, Mark; Peters, Judith

    2016-04-01

    Neutron scattering techniques have been employed to investigate 1,2-dimyristoyl-sn -glycero-3-phosphocholine (DMPC) membranes in the form of multilamellar vesicles (MLVs) and deposited, stacked multilamellar-bilayers (MLBs), covering transitions from the gel to the liquid phase. Neutron diffraction was used to characterise the samples in terms of transition temperatures, whereas elastic incoherent neutron scattering (EINS) demonstrates that the dynamics on the sub-macromolecular length-scale and pico- to nano-second time-scale are correlated with the structural transitions through a discontinuity in the observed elastic intensities and the derived mean square displacements. Molecular dynamics simulations have been performed in parallel focussing on the length-, time- and temperature-scales of the neutron experiments. They correctly reproduce the structural features of the main gel-liquid phase transition. Particular emphasis is placed on the dynamical amplitudes derived from experiment and simulations. Two methods are used to analyse the experimental data and mean square displacements. They agree within a factor of 2 irrespective of the probed time-scale, i.e. the instrument utilized. Mean square displacements computed from simulations show a comparable level of agreement with the experimental values, albeit, the best match with the two methods varies for the two instruments. Consequently, experiments and simulations together give a consistent picture of the structural and dynamical aspects of the main lipid transition and provide a basis for future, theoretical modelling of dynamics and phase behaviour in membranes. The need for more detailed analytical models is pointed out by the remaining variation of the dynamical amplitudes derived in two different ways from experiments on the one hand and simulations on the other. PMID:27112937

  17. In situ determination of soil carbon pool by inelastic neutron scattering: Comparison with dry combustion

    SciTech Connect

    Wielopolski, L.; Mitra, S.; Chatterjee, A.; Lal, R.

    2011-01-01

    There is a well-documented need for new in situ technologies for elemental analysis of soil, particularly for carbon (C), that overcome the limitations of the currently established chemical method by dry combustion (DC). In this work, we evaluated the concordance between the new INS (inelastic neutron scattering) technology and the DC method. The comparisons were carried out in the high C content (30-40%) organic soils of Willard, Ohio (4 sites), in natural forest in Willard, Ohio (1 site), and in a watershed pasture, with an {approx} 10{sup o} slope, in Coshocton, Ohio (5 sites). In addition to these stationary measurements, the organic soil and the pasture were continuously scanned with the inelastic neutron scattering (INS) system to obtain the transects mean C value. Both types of measurements, INS and DC, registered a decline in the surface density of C along transects in the watershed and in the organic soil. Similarly, both recorded a drop in C in the organic soil of about 0.16%. In the pastureland, declines in C levels of 0.08% and 0.10% were observed, respectively, by DC and INS. Combining the results from the three sites yielded a very satisfactory correlation between the INS- and DC-responses, with a regression coefficient, r{sup 2}, value of about 0.99. This suggests the possibility of establishing a universal regression line for various soil types. In addition, we demonstrated the ability of INS to measure the mean value over transect. In organic soil the mean value of an INS scan agreed, {approx} 0.5%, with the mean values of the DC analysis, whereas large discrepancy between these two was recorded in the pastureland. Overall, the various trends observed in C measurements by INS concurred with those determined by the DC method, so enhancing the confidence in the new INS technology.

  18. Current Status and Future Works of Neutron Scattering Laboratory at BATAN in Serpong

    NASA Astrophysics Data System (ADS)

    Ikram, A.

    2008-03-01

    Current status of neutron beam instruments using neutrons produced by the Multi Purpose Research Reactor—30MWth (MPR 30, RSG GA Siwabessy) located in Serpong is presented. Description of the reactor as the neutron source is mentioned briefly. There are six neutron beam tubes coming from the beryllium reflector surrounding half of the reactor core providing neutrons in the experimental hall of the reactor (XHR). Four of them are dedicated to R&D in materials science using neutron scattering techniques. Neutron Radiography Facility (NRF), Triple Axis Spectrometer (TAS) and Residual Stress Measurement (RSM) Diffractometer are installed respectively at beam tubes S2, S4 and S6. The largest neutron beam tube (S5) is exploited to accommodate two neutron guide tubes that transfer the neutrons to a neighbouring building called neutron guide hall (NGH). There are three other neutron beam instruments installed in this building, namely Small Angle Neutron Scattering (SANS) Spectrometer (SMARTer), High Resolution SANS (HRSANS) Spectrometer and High Resolution Powder Diffractometer (HRPD). In the XHR, a Four Circle and Texture Diffractometer (FCD/TD) is attached to one of the neutron guide tubes. These seven instruments were installed to utilize the neutrons for materials science research, and recently the RSM diffractometer has shown its capabilities in identifying different amount of stress left due to different treatments of welding in fuel cladding, while the SANS spectrometer is now gaining capabilities in identifying different sizes and shapes of macromolecules in polymers as well as investigations of magnetic samples. In the mean time, non-destructive tests using the NRF is gathering more confidence from some latest real time measurements eventhough there are still some shortcomings in the components and their alignments. Future works including improvement of each facility and its components, even replacement of some parts are necessary and have to be carried out

  19. Direct comparison of elastic incoherent neutron scattering experiments with molecular dynamics simulations of DMPC phase transitions.

    PubMed

    Aoun, Bachir; Pellegrini, Eric; Trapp, Marcus; Natali, Francesca; Cantù, Laura; Brocca, Paola; Gerelli, Yuri; Demé, Bruno; Marek Koza, Michael; Johnson, Mark; Peters, Judith

    2016-04-01

    Neutron scattering techniques have been employed to investigate 1,2-dimyristoyl-sn -glycero-3-phosphocholine (DMPC) membranes in the form of multilamellar vesicles (MLVs) and deposited, stacked multilamellar-bilayers (MLBs), covering transitions from the gel to the liquid phase. Neutron diffraction was used to characterise the samples in terms of transition temperatures, whereas elastic incoherent neutron scattering (EINS) demonstrates that the dynamics on the sub-macromolecular length-scale and pico- to nano-second time-scale are correlated with the structural transitions through a discontinuity in the observed elastic intensities and the derived mean square displacements. Molecular dynamics simulations have been performed in parallel focussing on the length-, time- and temperature-scales of the neutron experiments. They correctly reproduce the structural features of the main gel-liquid phase transition. Particular emphasis is placed on the dynamical amplitudes derived from experiment and simulations. Two methods are used to analyse the experimental data and mean square displacements. They agree within a factor of 2 irrespective of the probed time-scale, i.e. the instrument utilized. Mean square displacements computed from simulations show a comparable level of agreement with the experimental values, albeit, the best match with the two methods varies for the two instruments. Consequently, experiments and simulations together give a consistent picture of the structural and dynamical aspects of the main lipid transition and provide a basis for future, theoretical modelling of dynamics and phase behaviour in membranes. The need for more detailed analytical models is pointed out by the remaining variation of the dynamical amplitudes derived in two different ways from experiments on the one hand and simulations on the other.

  20. Neutron scattering studies of structure, hydrothermal stability and transport in porous silica catalyst supports

    NASA Astrophysics Data System (ADS)

    Pollock, Rachel A.

    Mesoporous materials are interesting as catalyst supports, because molecules can move efficiently in and out of the pore network, but they must be stable in water if they are to be used for the production of biofuels. Before investigating hydrothermal stability and transport properties, the pore structure of SBA-15 was characterized using small angle neutron scattering (SANS) and non-local density functional theory (NLDFT) analysis of nitrogen sorption isotherms. A new Contrast Matching SANS method, using a range of probe molecules to directly probe the micropore size, gave a pore size distribution onset of 6 ± 0.2 Å, consistent with cylindrical pores formed from polymer template strands that unravel into the silica matrix. Diffraction intensity analysis of SANS measurements, combined with pore size distributions calculated from NLDFT, showed that the secondary pores are distributed relatively uniformly throughout the silica framework. The hydrothermal stability of SBA-15 was evaluated using a post-calcination hydrothermal treatment in both liquid and vapor phase water. The results were consistent with a degradation mechanism in which silica dissolves from regions of small positive curvature, e.g. near the entrance to the secondary pores, and is re-deposited deeper into the framework. Under water treatment at 115 °C, the mesopore diameter increases and the intra-wall void fraction decreases significantly. The behavior is similar for steam treatment, but occurs more slowly, suggesting that transport is faster when condensation occurs in the pores. Quasielastic neutron scattering (QENS) measurements of methane in SBA-15 probed the rotational and translational motion as a function of temperature and loading. A qualitative analysis of the QENS data suggested that for the initial dose of methane at 100 K, the self diffusion constant is similar in magnitude to literature values for methane in ZSM-5 and Y-zeolite, showing that the secondary pores trap methane and limit

  1. PREFACE: 7th Meeting of the Spanish Neutron Scattering Association (SETN)

    NASA Astrophysics Data System (ADS)

    Pérez-Landazábal, J. I.; Recarte, V.

    2015-11-01

    The VII th Meeting of the Spanish Neutron Scattering Association was held on the campus of the Public University of Navarra (UPNa) in Pamplona (Spain) during 22-25 June 2014. It was the seventh edition of a series of biennial meetings that began in San Sebastian in 2002, which followed the meetings of Puerto de La Cruz (2004), Jaca (2006), Sant Feliu de Guixols (2008), Gijón (2010) and Segovia (2012). It is the largest meeting and discussion forum for Spanish scientific users of neutron scattering techniques, whatever the branch of science or technology development their research activity concerns. Throughout these years, the Spanish community of neutron techniques has been consolidating, increasing every year both in the number of users and in the diversity of techniques and topics analyzed. In this sense, the series of biennial meetings of the Society aims to give visibility and summarize the activity taking place in this field. Ongoing with the initiative undertaken in the last two editions, some selected works shown in the conference are published in this edition of Journal of Physics: Conference Series. The conference consisted of plenary lectures issued by relevant researchers in neutron science techniques, as well as invited lectures in which the most significant recent results achieved by Spanish scientists from fundamental science to applied technology were shown. To encourage the participation of as many research groups as possible and in particular young researchers, oral and poster presentations were also included. The VII th SETN meeting was organized by the Physics Department of the Public University of Navarra in collaboration with the Spanish Society for Neutron Techniques (SETN, Sociedad Española de Técnicas Neutrónicas). The meeting attracted around 70 participants from all over the country and foreign researchers were also invited to the conference. We want to emphasize the excellent quality of the presentations and want to thank the support

  2. Comment on "Elastic incoherent neutron scattering operating by varying instrumental energy resolution: Principle, simulations, and experiments of the resolution elastic neutron scattering (RENS)" [Rev. Sci. Instrum. 82, 105115 (2011)].

    PubMed

    Wuttke, Joachim

    2012-10-01

    In a recent contribution to this journal, Magazù, Migliardo, and Benedetto suggest to determine relaxation times from inflection points in the elastic neutron scattering intensity as function of (1) resolution time or (2) temperature. Method (1) can be generalized into a scaling law. Method (2) is only approximately valid; its application to protein data does not back a wavenumber-independent dynamic transition.

  3. Response to ``Comment on `Elastic incoherent neutron scattering operating by varying instrumental energy resolution: Principle, simulations, and experiments of the resolution elastic neutron scattering (RENS)''' [Rev. Sci. Instrum. 83, 107101 (2012)

    NASA Astrophysics Data System (ADS)

    Magazó, Salvatore; Migliardo, Federica; Benedetto, Antonio

    2012-10-01

    Recently [S. Magazù et al., Rev. Sci. Instrum. 82, 105115 (2011), 10.1063/1.3641870] we have proposed a new method for characterizing, by neutron scattering, the dynamical properties of complex material systems, such as, the ones of interest in the biophysical field. This approach called Resolution Elastic Neutron Scattering, in short RENS, is based on the detection of the elastically scattered neutron intensity as a function of the instrumental energy resolution. By experimental, theoretical, and numerical findings, we have pointed out that an inflection point occurs in the elastic intensity when the system relaxation time approaches the instrumental energy resolution time. This approach, differently from quasi-elastic neutron scattering (QENS), gives the chance to evaluate the system relaxation times without using pre-defined models that can be wrong and/or misleading. Here, we reply to a Comment on the above-mentioned main paper in which Wuttke proposes a different approach to evaluate the above-mentioned inflection point; on this regard, it should be noticed that the existence of the inflection point, which is the main topic of our work, is not questioned and that the approach proposed by Wuttke in the Comment, although valid for a class of dynamical processes, is not applicable when different and distinct processes occur simultaneously at different time scale.

  4. Excess wing in glass-forming glycerol and LiCl-glycerol mixtures detected by neutron scattering

    DOE PAGES

    Gupta, S.; Arend, N.; Lunkenheimer, P.; Loidl, A.; Stingaciu, L.; Jalarvo, N.; Mamontov, E.; Ohl, M.

    2015-01-22

    The relaxational dynamics in glass-forming glycerol and glycerol mixed with LiCl is investigated using different neutron scattering techniques. The performed neutron spin echo experiments, which extend up to relatively long relaxation time scales of the order of 10 ns, should allow for the detection of contributions from the so-called excess wing. This phenomenon, whose microscopic origin is controversially discussed, arises in a variety of glass formers and, until now, was almost exclusively investigated by dielectric spectroscopy and light scattering. In conclusion, we show here that the relaxational process causing the excess wing can also be detected by neutron scattering, whichmore » directly couples to density fluctuations.« less

  5. In situ Electrochemical Small-Angle Neutron Scattering (eSANS) for Quantitative Structure and Redox Properties of Nanoparticles.

    PubMed

    Prabhu, Vivek M; Reipa, Vytas

    2012-03-01

    The rapid growth in nanomaterial applications have revealed limitations in available physicochemical characterization methods. An in situ electrochemical small-angle neutron scattering (eSANS) methodology was devised that enables direct measurements of nanomaterial dispersion structure while undergoing reduction-oxidation (redox) reactions at the vitreous carbon electrode. Furthermore, these porous electrodes are amenable to contrast-variant neutron scattering strategies to measure nanoparticle structure and polymer conformation in multicomponent systems. The eSANS method was tested for feasibility by characterizing ZnO nanoparticles in 50 mmol/L NaCl deuterium oxide solution undergoing bulk electrolysis at negative potentials. Irreversible nanoparticle structural changes are observed during the potential cycle. The complete reduction of Zn(2+) to Zn(0) nanoparticles is unlikely, but a peak in the characteristic correlation length occurs during the redox bias with reduced average characteristic size.

  6. Spin waves in full-polarized state of Dzyaloshinskii-Moriya helimagnets: Small-angle neutron scattering study

    NASA Astrophysics Data System (ADS)

    Grigoriev, S. V.; Sukhanov, A. S.; Altynbaev, E. V.; Siegfried, S.-A.; Heinemann, A.; Kizhe, P.; Maleyev, S. V.

    2015-12-01

    We develop the technique to study the spin-wave dynamics of the full-polarized state of the Dzyaloshinskii-Moriya helimagnets by polarized small-angle neutron scattering. We have experimentally proven that the spin-waves dispersion in this state has the anisotropic form. We show that the neutron scattering image displays a circle with a certain radius which is centered at the momentum transfer corresponding to the helix wave vector in helimagnetic phase ks, which is oriented along the applied magnetic field H . The radius of this circle is directly related to the spin-wave stiffness of this system. This scattering depends on the neutron polarization showing the one-handed nature of the spin waves in Dzyaloshinskii-Moriya helimagnets in the full-polarized phase. We show that the spin-wave stiffness A for MnSi helimagnet decreased twice as the temperature increases from zero to the critical temperature Tc.

  7. Neutron Scattering Analysis of Water's Glass Transition and Micropore Collapse in Amorphous Solid Water.

    PubMed

    Hill, Catherine R; Mitterdorfer, Christian; Youngs, Tristan G A; Bowron, Daniel T; Fraser, Helen J; Loerting, Thomas

    2016-05-27

    The question of the nature of water's glass transition has continued to be disputed over many years. Here we use slow heating scans (0.4  K min^{-1}) of compact amorphous solid water deposited at 77 K and an analysis of the accompanying changes in the small-angle neutron scattering signal, to study mesoscale changes in the ice network topology. From the data we infer the onset of rotational diffusion at 115 K, a sudden switchover from nondiffusive motion and enthalpy relaxation of the network at <121  K to diffusive motion across sample grains and sudden pore collapse at >121  K, in excellent agreement with the glass transition onset deduced from heat capacity and dielectric measurements. This indicates that water's glass transition is linked with long-range transport of water molecules on the time scale of minutes and, thus, clarifies its nature. Furthermore, the slow heating rates combined with the high crystallization resistance of the amorphous sample allow us to identify the glass transition end point at 136 K, which is well separated from the crystallization onset at 144 K-in contrast to all earlier experiments in the field. PMID:27284664

  8. Comparative analysis of the nucleosome structure of cell nuclei by small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Isaev-Ivanov, V. V.; Lebedev, D. V.; Lauter, H.; Pantina, R. A.; Kuklin, A. I.; Islamov, A. Kh.; Filatov, M. V.

    2010-05-01

    The nucleosome structure in native nuclei of normal (chicken erythrocyte and rat leukocyte nuclei) and anomalously proliferating (the human cervical adenocarcinoma cell line HeLa and the Chinese hamster fibroblast cell line A238) cells has been investigated using small-angle neutron scattering. The experimental results obtained allow one to make the inference that the parameters of the nucleosome structure for the chicken erythrocyte and rat leukocyte nuclei (on average over the nucleus) are close to the universally accepted values and that the distance distribution function is bimodal. The bimodality of the distance distribution function reflects a narrow distribution of distances between nucleosomes (on average over the nucleus) at the fibril level of the chromatin organization. The histone core of the nucleosome structure in the nuclei of the HeLa and A238 cells (on average over the nucleus) is considerably less compact than that in the chicken erythrocyte and rat leukocyte nuclei, and the distance distribution function does not exhibit indications of the bimodality.

  9. Characterization of ammonia adsorption on ruthenium sulfide: Identification of amino species by inelastic neutron scattering

    SciTech Connect

    Jobic, H.; Lacroix, M.; Decamp, T.

    1995-12-01

    The interaction of ammonia with the surface of a model ruthenium sulfide catalyst has been investigated using conventional adsorption measurements, temperature programmed desorption and inelastic neutron scattering. This work has provided evidence that the amount and also the nature of adsorbed species vary with the sulfur to metal ratio of the solid. On the unreduced sample, ammonia interacts weakly with the solid and ammonium ions are not observed. On the partially desulfurized catalyst, the chemisorption of ammonia is dissociative. The NH{sub 2} fragment is bonded to a coordinatively unsaturated ruthenium ion formed upon reduction of the solid while the proton is trapped by a sulfur anion leading to the formation of SH groups. It was previously shown that hydrogen adsorption also involves unsaturated sites. Adsorption of ND{sub 3} on a hydrogen-covered surface provokes a desorption of HD indicating that a competition of adsorption occurs between hydrogen and ammonia. This result explains why ammonia generally acts as a poison for hydrogenation, hydrodenitrogenation, and hydrodesulfurization reactions. 33 refs., 11 figs., 2 tabs.

  10. Ab initio modeling of quasielastic neutron scattering of hydrogen pipe diffusion in palladium

    NASA Astrophysics Data System (ADS)

    Schiavone, Emily J.; Trinkle, Dallas R.

    2016-08-01

    A recent quasielastic neutron scattering (QENS) study of hydrogen in heavily deformed fcc palladium provided the first direct measurement of hydrogen pipe diffusion, which has a significantly higher diffusivity and lower activation barrier than in bulk. While ab initio estimates of hydrogen diffusion near a dislocation corroborated the experimental values, open questions remain from the Chudley-Elliott analysis of the QENS spectra, including significant nonmonotonic changes in jump distance with temperature. We calculate the spherically averaged incoherent scattering function at different temperatures using our ab initio data for the network of site energies, jump rates, and jump vectors to directly compare to experiment. Diffusivities and jump distances are sensitive to how a single Lorentzian is fit to the scattering function. Using a logarithmic least squares fit over the range of experimentally measured energies, our diffusivities and jump distances agree well with those measured by experiment. However, these calculated quantities do not reflect barriers or distances in our dislocation geometry. This computational approach allows for validation against experiment, along with a more detailed understanding of the QENS results.

  11. Direct Neutron Scattering Measurements of Grafted Polymer Chain Conformations from Functionalized Nanoparticles

    NASA Astrophysics Data System (ADS)

    Hore, Michael J. A.; Hammouda, Boualem

    2014-03-01

    The conformations of grafted polymers play an important role in determining the physical properties of polymer nanocomposites. Small-angle neutron scattering (SANS) is performed to quantify the conformation of poly(methyl methacrylate)(Mw > 27,000 g/mol) and polystyrene chains (Mw > 57,000 g/mol) which are attached to iron oxide nanoparticles (Rnp = 2 . 5 nm, σ = 0 . 73 chains/nm2) and small fractal aggregates (R ~ 11 nm, σ = 0 . 2 chains/nm2), respectively. Unlike light scattering or microscopy, SANS can directly measure the grafted polymer chain conformations. In a homopolymer melt, we find the grafted chains adopt stretched conformations near the nanoparticle surface, and transition to ideal, random coils past a cutoff distance rc, in agreement with scaling arguments in the literature. We find the conformation of the polymer chains is largely unaffected by the ratio of the degree of polymerization of the matrix (P) to that of the brush (N). Finally, we extend this work to measure grafted polymer conformation in solution as a function of solvent quality, and find the grafted chains behave as swollen coils with an excluded volume parameter ν that decreases as the solvent cools to the Θ temperature.

  12. Neutron scattering study of the magnetism in a nanocrystalline/amorphous material

    SciTech Connect

    Rosov, N.; Lynn, J.W. |; Fish, G.E.

    1995-12-31

    Recently developed nanocrystalline magnetic systems are of considerable interest fundamentally as well as technologically. One such material is Fe{sub 73.5}B{sub 9}Si{sub 13.5}Cu{sub 1}Nb{sub 3}, which can be produced by heat treating the amorphous precursor. This forms a noncrystalline phase with typical dimension of 350 {angstrom} as determined by neutron diffraction. Small angle neutron scattering (SANS) has been employed to investigate the properties of the nanocrystallized material over the temperature range from 10 K to 725 K, a regime where no significant structural changes are expected to occur. In zero field and low temperature (10 K) the authors obtained an isotropic scattering pattern. The application of a relatively modest field to sweep out the domains changed the scattering to a butterfly wings pattern typical of patterns dominated by magnetic elastic intensity. Up to 450 K this pattern changed only modestly, while for substantially higher temperatures the ratio of inelastic to elastic scattering increased rapidly as the magnetic phase transition of the intergranular component ({approx_equal} 575 K) was approached. Triple axis inelastic measurements showed that the majority of the magnetic inelastic scattering was from the nanocrystalline phase.

  13. Using Small Angle Neutron Scattering on Glucose Oxidase immobilized on Single Layer Graphene

    NASA Astrophysics Data System (ADS)

    Rai, Durgesh; Gurusaran, M.; Qian, S.; Weiss, K.; Urban, V.; Li, P.; Ma, L.; Ajayan, P.; Narayanan, T.; Sekar, K.; Viswanathan, S.; Renugopalakrishanan, V.

    2015-03-01

    Reliable blood glucose monitoring using biosensors is valuable for health evaluations and medication in wake of chronic diabetic issues accompanying deviations from evolutionary human lifestyle. Glucose oxidase (GOx) is an ideal enzyme because of its specificity and the ability to electrochemically transduce from the enzymatic reaction. We use graphene-based electrode with GOx sensor matrix so that the emitted electrons from sensor matrix can flow across graphene nearly without scattering; crucial for constructing ultrasensitive-sensors. Thereafter, establishing a structure-property based relationships to tune the sensor topology with electrochemically output forms the main focus of the device development process. We have developed a methodology to obtain low-resolution hierarchical models of the aggregate matrix using Small Angle Neutron Scattering (SANS) technique. A Unified Fit model is used in tandem with GNOM, DAMMIN and DAMAVER to construct low-resolution models for GOx matrices. A detailed explanation of a general methodology for obtaining quantitative details aggregate structures along with qualitative models will be presented.

  14. Magnetic spectra in the tridiminished-icosahedron {Fe9} nanocluster by inelastic neutron scattering

    SciTech Connect

    Vaknin, David; Demmel, Franz

    2014-05-01

    Inelastic neutron scattering (INS) experiments under applied magnetic field at low temperatures show detailed low-lying magnetic excitations in the so-called tridiminshed iron icosahedron magnetic molecule. The magnetic molecule consists of nine iron Fe3+ (s=5/2) and three phosphorous atoms that are situated on the 12 vertices of a nearly perfect icosahedron. The three phosphorous atoms form a plane that separates the iron cluster into two weakly coupled three- and six-ion fragments, {Fe3} and {Fe6}, respectively. The magnetic field INS results exhibit an S=1/2 ground state expected from a perfect equilateral triangle of the {Fe3} triad with a powder averaged g value =2.00. Two sets of triplet excitations whose temperature and magnetic field dependence indicate an S=0 ground state with two nondegenerate S=1 states are attributed to the {Fe6} fragment. The splitting may result from a finite coupling between the two fragments, single-ion anisotropy, antisymmetric exchange couplings, or from magnetic frustration of its triangular building blocks.

  15. Ensemble Activation of G-Protein -Coupled Receptors Revealed by Small-Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Chu, Xiang-Qiang; Perera, Suchithranga; Shrestha, Utsab; Chawla, Udeep; Struts, Andrey; Qian, Shuo; Brown, Michael

    2014-03-01

    Rhodopsin is a G-protein -coupled receptor (GPCR) involved in visual light perception and occurs naturally in a membrane lipid environment. Rhodopsin photoactivation yields cis-trans isomerization of retinal giving equilibrium between inactive Meta-I and active Meta-II states. Does photoactivation lead to a single Meta-II conformation, or do substates exist as described by an ensemble-activation mechanism (EAM)? We use small-angle neutron scattering (SANS) to investigate conformational changes in rhodopsin-detergent and rhodopsin-lipid complexes upon photoactivation. Meta-I state is stabilized in CHAPS-solubilized rhodopsin, while Meta-II is trapped in DDM-solubilized rhodopsin. SANS data are acquired from 80% D2O solutions and at contrast-matching points for both DDM and CHAPS samples. Our experiments demonstrate that for detergent-solubilized rhodopsin, SANS with contrast variation can detect structural differences between the rhodopsin dark-state, Meta-I, Meta-II, and ligand-free opsin states. Dark-state rhodopsin has more conformational flexibility in DDM micelles compared to CHAPS, which is consistent with an ensemble of activated Meta-II states. Furthermore, time-resolved SANS enables study of the time-dependent structural transitions between Meta-I and Meta-II, which is crucial to understanding the ensemble-based activation.

  16. Investigation of the tripoli porous structure by small-angle neutron scattering

    SciTech Connect

    Avdeev, M. V.; Blagoveshchenskii, N. M.; Garamus, V. M.; Novikov, A. G. Puchkov, A. V.

    2011-12-15

    The characteristics of the tripoli porous structure have been investigated by small-angle neutron scattering (SANS). Tripoli is a finely porous sedimentary rock formed by small spherical opal particles. Its main component is aqueous silica SiO{sub 2} {center_dot} nH{sub 2}O (80-90%). Tripoli is widely used in practice as a working medium for sorption filters and in some other commercial and construction technologies. The shape of the experimental SANS curves indicates the presence of small and large pores in tripoli. The small-pore size was estimated to be {approx}100 Angstrom-Sign . The size of large pores turned out to be beyond the range of neutron wave vector transfers Q that are available for the instrument used; however, their size was indirectly estimated to be {approx}(2000-2500) Angstrom-Sign . The pores of both groups behave as surfacetype fractal scatterers with the fractal dimension D {approx} 2.2-2.6. The densities of pores of these two groups differ by approximately three orders of magnitude ({approx}10{sup 16} and {approx}10{sup 13} cm{sup -3} for small and large pores, respectively); the fraction of large pores amounts to 70-80% of the total pore volume. The found pore characteristics (their densities, sizes, and relative volumes) are in satisfactory agreement (when a comparison is possible) with the absorption data.

  17. Preliminary analysis of the distribution of water in human hair by small-angle neutron scattering.

    PubMed

    Kamath, Yash; Murthy, N Sanjeeva; Ramaprasad, Ram

    2014-01-01

    Diffusion and distribution of water in hair can reveal the internal structure of hair that determines the penetration of various products used to treat hair. The distribution of water into different morphological components in unmodified hair, cuticle-free hair, and hair saturated with oil at various levels of humidity was examined using small-angle neutron scattering (SANS) by substituting water with deuterium oxide (D(2)O). Infrared spectroscopy was used to follow hydrogen-deuterium exchange. Water present in hair gives basically two types of responses in SANS: (i) interference patterns, and (ii) central diffuse scattering (CDS) around the beam stop. The amount of water in the matrix between the intermediate filaments that gives rise to interference patterns remained essentially constant over the 50-98% humidity range without swelling this region of the fiber extensively. This observation suggests that a significant fraction of water in the hair, which contributes to the CDS, is likely located in a different morphological region of hair that is more like pores in a fibrous structure, which leads to significant additional swelling of the fiber. Comparison of the scattering of hair treated with oil shows that soybean oil, which diffuses less into hair, allows more water into hair than coconut oil. These preliminary results illustrate the utility of SANS for evaluating and understanding the diffusion of deuterated liquids into different morphological structures in hair.

  18. Measuring Material Microstructure Under Flow Using 1-2 Plane Flow-Small Angle Neutron Scattering

    PubMed Central

    Gurnon, A. Kate; Godfrin, P. Douglas; Wagner, Norman J.; Eberle, Aaron P. R.; Butler, Paul; Porcar, Lionel

    2014-01-01

    A new small-angle neutron scattering (SANS) sample environment optimized for studying the microstructure of complex fluids under simple shear flow is presented. The SANS shear cell consists of a concentric cylinder Couette geometry that is sealed and rotating about a horizontal axis so that the vorticity direction of the flow field is aligned with the neutron beam enabling scattering from the 1-2 plane of shear (velocity-velocity gradient, respectively). This approach is an advance over previous shear cell sample environments as there is a strong coupling between the bulk rheology and microstructural features in the 1-2 plane of shear. Flow-instabilities, such as shear banding, can also be studied by spatially resolved measurements. This is accomplished in this sample environment by using a narrow aperture for the neutron beam and scanning along the velocity gradient direction. Time resolved experiments, such as flow start-ups and large amplitude oscillatory shear flow are also possible by synchronization of the shear motion and time-resolved detection of scattered neutrons. Representative results using the methods outlined here demonstrate the useful nature of spatial resolution for measuring the microstructure of a wormlike micelle solution that exhibits shear banding, a phenomenon that can only be investigated by resolving the structure along the velocity gradient direction. Finally, potential improvements to the current design are discussed along with suggestions for supplementary experiments as motivation for future experiments on a broad range of complex fluids in a variety of shear motions. PMID:24561395

  19. Water Dynamics in Shewanella oneidensis at Ambient and High Pressure using Quasi-Elastic Neutron Scattering

    PubMed Central

    Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna G.; Appavou, Marie-Sousai; Moulin, Martine; Haertlein, Michael; Trevor Forsyth, V.; Seydel, Tilo; Daniel, Isabelle; Meersman, Filip; McMillan, Paul F.

    2016-01-01

    Quasielastic neutron scattering (QENS) is an ideal technique for studying water transport and relaxation dynamics at pico- to nanosecond timescales and at length scales relevant to cellular dimensions. Studies of high pressure dynamic effects in live organisms are needed to understand Earth’s deep biosphere and biotechnology applications. Here we applied QENS to study water transport in Shewanella oneidensis at ambient (0.1 MPa) and high (200 MPa) pressure using H/D isotopic contrast experiments for normal and perdeuterated bacteria and buffer solutions to distinguish intracellular and transmembrane processes. The results indicate that intracellular water dynamics are comparable with bulk diffusion rates in aqueous fluids at ambient conditions but a significant reduction occurs in high pressure mobility. We interpret this as due to enhanced interactions with macromolecules in the nanoconfined environment. Overall diffusion rates across the cell envelope also occur at similar rates but unexpected narrowing of the QENS signal appears between momentum transfer values Q = 0.7–1.1 Å−1 corresponding to real space dimensions of 6–9 Å. The relaxation time increase can be explained by correlated dynamics of molecules passing through Aquaporin water transport complexes located within the inner or outer membrane structures. PMID:26738409

  20. Magnetization processes in nanostructured metals and small-angle neutron scattering

    SciTech Connect

    Loeffler, J.F.; Braun, H.B.; Wagner, W.; Kostorz, G.; Wiedenmann, A.

    2005-04-01

    The magnetization process in nanostructured (n-) Fe and Co was investigated via small-angle neutron scattering (SANS). In a zero field, the magnetization exhibits correlations extending over several grains. In intermediate applied magnetic fields around 1 kOe, n-Fe and n-Co samples with small grain sizes exhibit an anisotropic scattering profile with an unusual intensity enhancement for scattering vectors parallel to the field direction. Comparing the experimental data with a modeled granular microstructure containing magnetic domains of arbitrary size and orientation, we conclude that magnetic domains extending over several grains are tilted considerably out of the external field direction in intermediate fields. Since the domain size does not change significantly with the magnitude of the external field, we conclude that the magnetization process does not proceed via domain-wall motion. Together with theoretical arguments showing the existence of marginally stable domains within the random-anisotropy model, our SANS data suggests that the magnetization process proceeds by simultaneous reversal of a few adjacent domains, presumably in the form of small avalanches. This resembles the magnetization process predicted for random-field Ising magnets. Our theoretical analysis of SANS data is general and applies to other systems consisting of magnetic nanoclusters embedded in a nonmagnetic matrix.

  1. Water Dynamics in Shewanella oneidensis at Ambient and High Pressure using Quasi-Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna G.; Appavou, Marie-Sousai; Moulin, Martine; Haertlein, Michael; Trevor Forsyth, V.; Seydel, Tilo; Daniel, Isabelle; Meersman, Filip; McMillan, Paul F.

    2016-01-01

    Quasielastic neutron scattering (QENS) is an ideal technique for studying water transport and relaxation dynamics at pico- to nanosecond timescales and at length scales relevant to cellular dimensions. Studies of high pressure dynamic effects in live organisms are needed to understand Earth’s deep biosphere and biotechnology applications. Here we applied QENS to study water transport in Shewanella oneidensis at ambient (0.1 MPa) and high (200 MPa) pressure using H/D isotopic contrast experiments for normal and perdeuterated bacteria and buffer solutions to distinguish intracellular and transmembrane processes. The results indicate that intracellular water dynamics are comparable with bulk diffusion rates in aqueous fluids at ambient conditions but a significant reduction occurs in high pressure mobility. We interpret this as due to enhanced interactions with macromolecules in the nanoconfined environment. Overall diffusion rates across the cell envelope also occur at similar rates but unexpected narrowing of the QENS signal appears between momentum transfer values Q = 0.7-1.1 Å-1 corresponding to real space dimensions of 6-9 Å. The relaxation time increase can be explained by correlated dynamics of molecules passing through Aquaporin water transport complexes located within the inner or outer membrane structures.

  2. ''Inelastic Neutron Scattering and Periodic Density Functional Studies of Hydrogen Bonded Structures''

    SciTech Connect

    Bruce S. Hudson

    2004-10-27

    This project is directed at a fundamental understanding of hydrogen bonding, the primary reversible interaction leading to defined geometries, networks and supramolecular aggregates formed by organic molecules. Hydrogen bonding is still not sufficiently well understood that the geometry of such supramolecular aggregates can be predicted. In the approach taken existing quantum chemical methods capable of treating periodic solids have been applied to hydrogen bonded systems of known structure. The equilibrium geometry for the given space group and packing arrangement were computed and compared to that observed. The second derivatives and normal modes of vibration will then be computed and from this inelastic neutron scattering (INS) spectra were computed using the normal mode eigenvectors to compute spectral intensities. Appropriate inclusion of spectrometer line width and shape was made in the simulation and overtones, combinations and phonon wings were be included. These computed spectra were then compared with experimental results obtained for low-temperature polycrystalline samples at INS spectrometers at several facilities. This procedure validates the computational methodology for describing these systems including both static and dynamic aspects of the material. The resulting description can be used to evaluate the relative free energies of two or more proposed structures and so ultimately to be able to predict which structure will be most stable for a given building block.

  3. Small-Angle Neutron Scattering by the Magnetic Microstructure of Nanocrystalline Ferromagnets Near Saturation

    PubMed Central

    Weissmüller, J.; McMichael, R. D.; Michels, A.; Shull, R. D.

    1999-01-01

    The paper presents a theoretical analysis of elastic magnetic small-angle neutron scattering (SANS) due to the nonuniform magnetic microstructure in nanocrystalline ferromagnets. The reaction of the magnetization to the magnetocrystalline and magnetoelastic anisotropy fields is derived using the theory of micromagnetics. In the limit where the scattering volume is a single magnetic domain, and the magnetization is nearly aligned with the direction of the magnetic field, closed form solutions are given for the differential scattering cross-section as a function of the scattering vector and of the magnetic field. These expressions involve an anisotropy field scattering function, that depends only on the Fourier components of the anisotropy field microstructure, not on the applied field, and a micromagnetic response function for SANS, that can be computed from tabulated values of the materials parameters saturation magnetization and exchange stiffness constant or spin wave stiffness constant. Based on these results, it is suggested that the anisotropy field scattering function SH can be extracted from experimental SANS data. A sum rule for SH suggests measurement of the volumetric mean square anisotropy field. When magnetocrystalline anisotropy is dominant, then a mean grain size or the grain size distribution may be determined by analysis of SH.

  4. A Quasi-Elastic Neutron Scattering Study of the Dynamics of Electrically Constrained Water.

    PubMed

    Fuchs, Elmar C; Bitschnau, Brigitte; Wexler, Adam D; Woisetschläger, Jakob; Freund, Friedemann T

    2015-12-31

    We have measured the quasi-elastic neutron scattering (QENS) of an electrohydrodynamic liquid bridge formed between two beakers of pure water when a high voltage is applied, a setup allowing to investigate water under high-voltage without high currents. From this experiment two proton populations were distinguished: one consisting of protons strongly bound to oxygen atoms (immobile population, elastic component) and a second one of quasi-free protons (mobile population, inelastic component) both detected by QENS. The diffusion coefficient of the quasi-free protons was found to be D = (26 ± 10) × 10(-5) cm(2) s(-1) with a jump length lav ∼ 3 Å and an average residence time of τ0 = 0.55 ± 0.08 ps. The associated proton mobility in the proton channel of the bridge is ∼9.34 × 10(-7) m(2) V(-1) s(-1), twice as fast as diffusion-based proton mobility in bulk water. It also matches the so-called electrohydrodynamic or "apparent" charge mobility, an experimental quantity which so far has lacked molecular interpretation. These results further corroborate the proton channel model for liquid water under high voltage and give new insights into the molecular mechanisms behind electrohydrodynamic charge transport phenomena and delocalization of protons in liquid water. PMID:26643863

  5. Laterally patterned spin-valve superlattice: Magnetometry and polarized neutron scattering study

    SciTech Connect

    Brüssing, F.; Devishvili, A.; Zabel, H.; Toperverg, B. P.; Badini Confalonieri, G. A.; Theis-Bröhl, K.

    2015-04-07

    The magnetization reversal of magnetic multilayers with spin-valve like characteristics, patterned into an array of parallel stripes, was structurally and magnetically analyzed, in detail, via x-ray scattering, magnetometry, and polarized neutron reflectivity. Each stripe contains a multiple repetition of the layer sequence [Fe/Cr/Co/Cr]. X-ray and neutron scattering maps of the patterned multilayer show rich details resulting from the superposition of Bragg peaks representing the lateral in-plane periodicity and the out-of-plane multilayer period. Detailed analysis of specular and off-specular polarized neutron intensity was used to ascertain the antiparallel alignment of the Co and Fe magnetization within the kink region of their combined hysteresis loop between the coercive fields of Fe and Co layers. This includes also an examination of domain formation and inter- as well as intra-stripe correlation effects upon magnetization reversal. Our combined study shows that the shape induced anisotropy via patterning is capable of overriding the four-fold crystal anisotropy but is unable to eliminate the ripple domain state of the Co layers, already present in the continuous multilayer.

  6. Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models

    NASA Astrophysics Data System (ADS)

    Lindner, Benjamin; Yi, Zheng; Prinz, Jan-Hendrik; Smith, Jeremy C.; Noé, Frank

    2013-11-01

    The dynamics of complex molecules can be directly probed by inelastic neutron scattering experiments. However, many of the underlying dynamical processes may exist on similar timescales, which makes it difficult to assign processes seen experimentally to specific structural rearrangements. Here, we show how Markov models can be used to connect structural changes observed in molecular dynamics simulation directly to the relaxation processes probed by scattering experiments. For this, a conformational dynamics theory of dynamical neutron and X-ray scattering is developed, following our previous approach for computing dynamical fingerprints of time-correlation functions [F. Noé, S. Doose, I. Daidone, M. Löllmann, J. Chodera, M. Sauer, and J. Smith, Proc. Natl. Acad. Sci. U.S.A. 108, 4822 (2011)]. Markov modeling is used to approximate the relaxation processes and timescales of the molecule via the eigenvectors and eigenvalues of a transition matrix between conformational substates. This procedure allows the establishment of a complete set of exponential decay functions and a full decomposition into the individual contributions, i.e., the contribution of every atom and dynamical process to each experimental relaxation process.

  7. Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

    DOE PAGES

    Borreguero Calvo, Jose M.; Lynch, Vickie E.

    2015-11-23

    Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less

  8. Inelastic neutron scattering study of Pt(II) complexes displaying anticancer properties.

    PubMed

    de Carvalho, Luís A E Batista; Marques, M Paula M; Martin, Christine; Parker, Stewart F; Tomkinson, John

    2011-05-01

    The well-known platinum(II) chemotherapeutic drugs cisplatin [cis-(NH(3))(2)PtCl(2)] and carboplatin [Pt(NH(3))(2)C(6)O(4)H(6)], as well as the analogous transplatin [trans-(NH(3))(2)PtCl(2)], were studied by inelastic neutron scattering (INS) spectroscopy, coupled to quantum mechanical methods, and some ancillary work with X-ray diffraction on powders. An assignment of the experimental spectra was carried out based on the calculated INS transition frequencies and intensities (at the DFT level), thereby achieving a good correspondence between the calculated and observed data. Unusually good-quality INS spectra were obtained from about 250 mg, which is the smallest sample of a hydrogenous compound for which a successful INS interpretation has been reported. The knowledge of the local configuration of this kind of complexes is essential for an accurate understanding of their activity, which will pave the way for the rational design of novel third-generation drugs comprising cisplatin- and carboplatin-like moieties. PMID:21523878

  9. Inelastic Neutron Scattering on Multiferroics NdFe3(BO3)4

    NASA Astrophysics Data System (ADS)

    Hayashida, Shohei; Soda, Minoru; Itoh, Shinichi; Yokoo, Tetsuya; Ohgushi, Kenya; Kawana, Daichi; Masuda, Takatsugu

    Inelastic neutron scattering experiment is performed on single crystals of multiferroics NdFe3(11BO3)4 to explore the magnetic excitations. Fe-centered dispersive excitation with the band width of 5 meV is observed along the crystallographic c∗ direction and that of 3 meV is along the a∗ direction. The energy gap of 0.57 meV due to an axial-type anisotropy is ob- served at the AF zone center. The energy of Nd-centered flat excitation is 1 meV. Furthermore, anticrossing of the Fe- and Nd-centered excitations is observed, meaning the existence of the f -d coupling, i.e., the interaction between the Nd3+ and Fe3+ moments. Spin-wave analysis on the observed neutron spectrum revealed the underlying magnetic Hamiltonian in NdFe3(11BO3)4. Discussion on the axial-type anisotropy in the ab - plane based on the magnetic model leads to the conclusion that the anisotropy of the Nd3+ ion plays a main role in the determination of the structures of both magnetic moment and electric polarization in NdFe3(BO3)4.

  10. Quasielastic neutron scattering studies on glass-forming ionic liquids with imidazolium cations

    SciTech Connect

    Kofu, Maiko; Inamura, Yasuhiro; Miyazaki, Kyoko; Yamamuro, Osamu; Tyagi, Madhusudan

    2015-12-21

    Relaxation processes for imidazolium-based ionic liquids (ILs) were investigated by means of an incoherent quasielastic neutron scattering technique. In order to clarify the cation and anion effects on the relaxation processes, ten samples were measured. For all of the samples, we found three relaxations at around 1 ps, 10 ps, and 100 ps-10 ns, each corresponding to the alkyl reorientation, the relaxation related to the imidazolium ring, and the ionic diffusion. The activation energy (E{sub a}) for the alkyl relaxation is insensitive to both anion and alkyl chain lengths. On the other hand, for the imidazolium relaxation and the ionic diffusion processes, E{sub a} increases as the anion size decreases but is almost independent of the alkyl chain length. This indicates that the ionic diffusion and imidazolium relaxation are governed by the Coulombic interaction between the core parts of the cations (imidazolium ring) and the anions. This is consistent with the fact that the imidazolium-based ILs have nanometer scale structures consisting of ionic and neutral (alkyl chain) domains. It is also found that there is a clear correlation between the ionic diffusion and viscosity, indicating that the ionic diffusion is mainly associated with the glass transition which is one of the characteristics of imidazolium-based ILs.

  11. Using Small-Angle Neutron Scattering to Detect Nanoscopic Lipid Domains

    SciTech Connect

    Pan, Jianjun; Heberle, Frederick A; Petruzielo, Robin S; Katsaras, John

    2013-01-01

    The cell plasma membrane is a complex system, which is thought to be capable of exhibiting non-random lateral organization. Studies of live cells and model membranes have yielded mechanisms responsible for the formation, growth, and maintenance of nanoscopic heterogeneities, although the existence and mechanisms that give rise to these heterogeneities remain controversial. Small-angle neutron scattering (SANS) is a tool ideally suited to interrogate lateral heterogeneity in model membranes, primarily due to its unique spatial resolution (i.e., "5 100 nm) and its ability to resolve structure with minimal perturbation to the membrane. In this review we examine several methods used to analyze the SANS signal arising from freely suspended unilamellar vesicles containing lateral heterogeneity. Specifically, we discuss an analytical model for a single, round domain on a spherical vesicle. We then discuss a numerical method that uses Monte Carlo simulation to describe systems with multiple domains and/or more complicated morphologies. Also discussed are several model-independent approaches that are sensitive to membrane heterogeneity. The review concludes with several recent applications of SANS to the study of membrane raft mixtures.

  12. Water Dynamics in Shewanella oneidensis at Ambient and High Pressure using Quasi-Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna G.; Appavou, Marie-Sousai; Moulin, Martine; Haertlein, Michael; Trevor Forsyth, V.; Seydel, Tilo; Daniel, Isabelle; Meersman, Filip; McMillan, Paul F.

    2016-01-01

    Quasielastic neutron scattering (QENS) is an ideal technique for studying water transport and relaxation dynamics at pico- to nanosecond timescales and at length scales relevant to cellular dimensions. Studies of high pressure dynamic effects in live organisms are needed to understand Earth’s deep biosphere and biotechnology applications. Here we applied QENS to study water transport in Shewanella oneidensis at ambient (0.1 MPa) and high (200 MPa) pressure using H/D isotopic contrast experiments for normal and perdeuterated bacteria and buffer solutions to distinguish intracellular and transmembrane processes. The results indicate that intracellular water dynamics are comparable with bulk diffusion rates in aqueous fluids at ambient conditions but a significant reduction occurs in high pressure mobility. We interpret this as due to enhanced interactions with macromolecules in the nanoconfined environment. Overall diffusion rates across the cell envelope also occur at similar rates but unexpected narrowing of the QENS signal appears between momentum transfer values Q = 0.7–1.1 Å‑1 corresponding to real space dimensions of 6–9 Å. The relaxation time increase can be explained by correlated dynamics of molecules passing through Aquaporin water transport complexes located within the inner or outer membrane structures.

  13. Quasi-Elastic Neutron Scattering: an insight into life at extreme conditions

    NASA Astrophysics Data System (ADS)

    Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna; Appavou, Marie-Sousai; Meersman, Filip; Daniel, Isabelle; Forsyth, Trevor; McMillan, Paul

    2013-06-01

    Microbes have been found to thrive in diverse environments characterised by a wide range of pressure-temperature-composition conditions. The range of physicochemical conditions under which microbial life has been observed has continually expanded as microbiologists explore additional remote and apparently hostile environments. The studies provide us with clues about the current extent of biological organisms and allow us to explore the fundamental limits to survival of bacterial life forms under extreme conditions. We are developing quasi-elastic neutron scattering (QENS) studies to help us to understand the dynamic processes associated with H-/D-containing microbes under high P conditions. We have begun our study using samples of Shewanella oneidensis. We obtained pioneering QENS results carried out in situ on live organisms into the 200 MPa range that provide new information on H2O/D2O exchange dynamics across the cell walls. To achieve this result we prepared D2O-substituted bacteria within the Deuteration Facility in Grenoble and transferred samples to the Munich FRM-II neutron reactor for QENS experiments at the high resolution TOFTOF spectrometer station. Our initial results show clear P dependence of H2O/D2O transfer dynamics across the bacterial cell walls. DCO

  14. Small angle neutron scattering (SANS) study of γ' precipitates in single crystals of AM1 superalloy

    NASA Astrophysics Data System (ADS)

    Bellet, D.; Bastie, P.; Royer, A.; Lajzerowicz, J.; Legrand, J. F.; Bonnet, R.

    1992-06-01

    The morphology of γ' precipitates of AM1 single crystal superalloys has been studied by small neutron scattering (SANS), and electron microscopy. Due to the single crystal nature of the samples, the SANS patterns are anisotropic and exhibit a fourfold symmetry corresponding both to the shape and to the spatial arrangement of the precipitates in a (001) plane. Measurements for other sample orientations have allowed us to improve the analysis of the shape of the precipitates. After creep deformation along the < 001 > axis, a twofold symmetry corresponding to the “rafting” of the γ' precipitates is observed in the (010) plane. The main effect of heat treatments at 1 050 °C, commonly used for industrial applications, is the coarsening of the precipitates. From the displacement of the correlation peaks towards smaller angles, we deduce an average centre-to-centre spacing between the precipitates which increases with the annealing time from 0.3 μm to 0.6 μm according to the Lifshitz, Slyosov, Wagner behaviour. The results are compared to electron microscopy measurements, performed on the same samples.

  15. Theory of neutron scattering from thermally excited quasiparticles in superfluid 4He

    NASA Astrophysics Data System (ADS)

    Griffin, A.; Talbot, E.

    1981-11-01

    We present the first detailed theoretical study of the inelastic neutron scattering contribution Sth(Q-->,ω) from thermally excited quasiparticles in superfluid 4He, with emphasis on the low-Q collisionless limit. In the temperature region where rotons are the dominant excitation, our results for Sth(Q-->,ω) scale with Landau's normal fluid density. We argue that Sth(Q-->,ω) is the origin of the broad temperature-dependent continuum which Woods and Svensson (1978) have observed at temperatures above about 1.7 K. Our specific model calculations of Sth(Q-->,ω) are based on evaluating the regular part of the longitudinal momentum current-current correlation function within the Bogoliubov approximation, but the experimental quasiparticle (roton) spectrum is used in our numerical calculations. Our expression satisfies the normal fluid f-sum rule in the long-wavelength collisionless limit and is in essential agreement with the general picture suggested by Pines and Nozières in 1964. Our present theory involves several approximations which probably limit its validity to Q<~0.5 Å-1. Some generalizations to deal with the larger values of Q studied by Woods and Svensson are briefly discussed.

  16. Aggregation of concentrated monoclonal antibody solutions studied by rheology and neutron scattering

    NASA Astrophysics Data System (ADS)

    Castellanos, Maria Monica; Pathak, Jai; Colby, Ralph

    2013-03-01

    Protein solutions are studied using rheology and scattering techniques to investigate aggregation. Here we present a monoclonal antibody (mAb) that aggregates after incubation at 40 °C (below its unfolding temperature), with a decrease in monomer purity of 6% in 10 days. The mAb solution contains surfactant and behaves as a Newtonian fluid when reconstituted into solution from the lyophilized form (before incubation at 40 °C). In contrast, mAb solutions incubated at 40 °C for 1 month exhibit shear yielding in torsional bulk rheometers. Interfacial rheology reveals that interfacial properties are controlled by the surfactant, producing a negligible surface contribution to the bulk yield stress. These results provide evidence that protein aggregates formed in the bulk are responsible for the yield stress. Small-angle neutron scattering (SANS) measurements show an increase in intensity at low wavevectors (q < 4*10-2 nm-1) that we attribute to protein aggregation, and is not observed in solutions stored at 4 °C for 3 days before the measurement. This work suggests a correlation between the aggregated state of the protein (stability) and the yield stress from rheology. Research funded by MedImmune

  17. Phonon density of states in nanocrystalline Si1-xGex explored by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Wilson, Stephen; Dhital, Chetan; Ren, Zhifeng; Abernathy, Doug

    2012-02-01

    Recently there have been significant advances in the efficiencies of traditional thermoelectric compounds gained via the creation of thermoelectric nanocomposites possessing substantially reduced thermal conductivity relative to their bulk counterparts [1,2]. The dramatic reduction in the heat transport of these nanocomposites is often attributed to the increased interface scattering of phonons or induced surface/boundary modes; however notably little work has been put worth into exploring the detailed changes in the phonon density of states in many of these functional nanocomposite samples. Here we present inelastic neutron scattering measurements exploring the phonon density of states in a series of Si1-xGex thermoelectric nanocomposites. The evolution of the phonon spectral weight distribution and linewidths as a function of Ge-doping will be discussed and compared to the known bulk phonon density of states in this system. [4pt] [1] Giri Joshi et al., Nano Letters 8, 4670 (2008). [0pt] [2] X. Wang et al., App. Phys. Lett. 93, 193121 (2008).

  18. Glycerol monooleate reverse micelles in nonpolar solvents: computer simulations and small-angle neutron scattering.

    PubMed

    Bradley-Shaw, Joshua L; Camp, Philip J; Dowding, Peter J; Lewtas, Ken

    2015-03-19

    The formation of glycerol monooleate reverse micelles in n-heptane and toluene at room temperature is studied using molecular-dynamics simulations and small-angle neutron scattering. The glycerol monooleate concentrations under consideration are in the range of 5-20 wt %. Under these conditions, spontaneous reverse-micelle formation is observed on the simulation timescale (up to 30 ns). From simulations, the typical dimensions (semiaxes) of the equivalent ellipsoids with the same masses and moments of inertia are in the range of 15-23 Å, with instantaneous shapes that are slightly nonspherical. By analyzing the scattering form factors from simulation and experiment, the radii of gyration of the reverse micelles are determined to be approximately 15 Å. The number of glycerol monooleate molecules in a reverse micelle is smaller in toluene (∼20) than in n-heptane (∼30), but the overall dimensions are similar due to greater penetration of the toluene in to the reverse micelle. The effects of low concentrations (1 wt %) of water, acetic acid, and ethanol on the reverse-micelle dimensions are determined. The overall structural effects are small, but the distributions of the molecules within the reverse micelles are shown to be sensitive to the molecular polarity.

  19. Structural formation of huntingtin-like aggregates probed by small-angle neutron scattering

    SciTech Connect

    Stanley, Christopher B; Perevozchikova, Tatiana; Berthelier-Jung, Valerie M

    2011-01-01

    In several neurodegenerative disorders, including Huntington s disease (HD), aspects concerning the earliest of protein structures that form along the aggregation pathway have increasingly gained attention since these particular species are likely to be neurotoxic. We used time-resolved small-angle neutron scattering (SANS) to probe in solution these transient structures formed by peptides having the N-terminal sequence context of mutant huntingtin (Htt) exon 1. We obtained snapshots of the formed aggregates as the kinetic reaction ensued to yield quantitative information on their size and mass. At the early stage, small precursor species with an initial radius of gyration (Rg) of 16.1 5.9 and average mass of a dimer to trimer were monitored. Structural growth was treated as two modes with a transition from three-dimensional early aggregate formation to two-dimensional fibril growth and association. Our SANS results on the internal structure of the mature fibrils demonstrate loose packing with about 1 peptide per 4.75 -sheet repeat distance, which is shown to be quantitatively consistent with a -helix model. This research provides new insights into the structures forming along the pathway of Htt exon 1 aggregation and should assist in determining the role that precursors play in neuronal toxicity.

  20. Kinetic small angle neutron scattering of the skyrmion lattice in MnSi

    NASA Astrophysics Data System (ADS)

    Mühlbauer, S.; Kindervater, J.; Adams, T.; Bauer, A.; Keiderling, U.; Pfleiderer, C.

    2016-07-01

    We report a kinetic small angle neutron scattering (SANS) study of the skyrmion lattice (SL) in MnSi. Induced by an oscillatory tilting of the magnetic field direction, the elasticity and relaxation of the SL along the magnetic field direction have been measured with microsecond resolution. For the excitation frequency of 325 {{Hz}} the SL begins to track the tilting motion of the applied magnetic field under tilting angles exceeding {α }{{c}}≳ 0.4^\\circ . Empirically the associated angular velocity of the tilting connects quantitatively with the critical charge carrier velocity of ∼ 0.1 {{mm}} {{{s}}}-1 under current driven spin transfer torques, for which the SL unpins. In addition, a pronounced temperature dependence of the skyrmion motion is attributed to the variation of the skyrmion stiffness. Taken together our study highlights the power of kinetic SANS as a new experimental tool to explore, in a rather general manner, the elasticity and impurity pinning of magnetic textures across a wide parameter space without parasitic signal interferences due to ohmic heating or Oersted magnetic fields.

  1. Investigation of Monodisperse Dendrimeric Polysaccharide Nanoparticle Dispersions Using Small Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Atkinson, John; Nickels, Jonathan; Papp-Szabo, Erzsi; Katsaras, John; Dutcher, John

    2015-03-01

    Phytoglycogen is a highly branched polysaccharide that is very similar to the energy storage molecule glycogen. We have isolated monodisperse phytoglycogen nanoparticles from corn and these particles are attractive for applications in the cosmetic, food and beverage, and biomedical industries. Many of these promising applications are due to the special interaction between the nanoparticles and water, which results in: (1) high solubility; (2) low viscosity and high stability in aqueous dispersions; and (3) a remarkable capacity to sequester and retain water. Our rheology measurements indicate that the nanoparticles behave like hard spheres in water, with the viscosity diverging for concentrations >25% (w/w). Because of this, aqueous suspensions of phytoglycogen provide an ideal platform for detailed testing of theories of colloidal glasses and jamming. To further explore the interaction of the phytoglycogen particles and water, we have performed small angle neutron scattering (SANS) measurements on the Extended Q-Range SANS (EQ-SANS) diffractometer at the Spallation Neutron Source at Oak Ridge National Laboratory. Measurements performed on phytoglycogen dispersions in mixtures of hydrogenated and deuterated water have allowed us to determine the particle size and average particle spacing as a function of the phytoglycogen concentration in the limits of dilute and concentrated dispersions.

  2. Small Angle Neutron Scattering (SANS) Studies on the Structural Evolution of Pyromellitamide Self-assembled Gels

    SciTech Connect

    Scott, Jamieson; Tong, Katie; William, Hamilton; He, Lilin; James, Michael; Thordarson, Pall; Boukhalfa, Sofiane

    2014-10-31

    The kinetics of aggregation of two pyromellitamide gelators; tetrabutyl- (C4) and tetrahexylpyromellitamide (C6), in deuterated cyclohexane has been investigated by small angle neutron scattering (SANS) for up to six days. The purpose of this study was to improve our understanding of how self-assembled gels are formed. Short-term (< 3 hour) time scales revealed multiple phases with the data for the tetrabutylpyromellitamide C4 indicating one dimensional stacking and aggregation corresponding to a multi-fiber braided cluster arrangement that is about 35 Å in diameter. The corresponding tetrahexylpyromellitamide C6 data suggests that the C6 also forms one-dimensional stacks but that these aggregate to a thicker multi-fiber braided cluster that have a diameter of 61.8 Å. Over a longer period of time, the radius, persistence length and contour length all continue to increase in 6 days after cooling. This data suggests that structural changes in self-assembled gels occur over a period exceeding several days and that fairly subtle changes in the structure (e.g. tail-length) can influence the packing of molecules in self-assembled gels on the single-to-few fiber bundle stage.

  3. Neutron Scattering Analysis of Water's Glass Transition and Micropore Collapse in Amorphous Solid Water

    NASA Astrophysics Data System (ADS)

    Hill, Catherine R.; Mitterdorfer, Christian; Youngs, Tristan G. A.; Bowron, Daniel T.; Fraser, Helen J.; Loerting, Thomas

    2016-05-01

    The question of the nature of water's glass transition has continued to be disputed over many years. Here we use slow heating scans (0.4 K min-1 ) of compact amorphous solid water deposited at 77 K and an analysis of the accompanying changes in the small-angle neutron scattering signal, to study mesoscale changes in the ice network topology. From the data we infer the onset of rotational diffusion at 115 K, a sudden switchover from nondiffusive motion and enthalpy relaxation of the network at <121 K to diffusive motion across sample grains and sudden pore collapse at >121 K , in excellent agreement with the glass transition onset deduced from heat capacity and dielectric measurements. This indicates that water's glass transition is linked with long-range transport of water molecules on the time scale of minutes and, thus, clarifies its nature. Furthermore, the slow heating rates combined with the high crystallization resistance of the amorphous sample allow us to identify the glass transition end point at 136 K, which is well separated from the crystallization onset at 144 K—in contrast to all earlier experiments in the field.

  4. Quasielastic neutron scattering studies on glass-forming ionic liquids with imidazolium cations.

    PubMed

    Kofu, Maiko; Tyagi, Madhusudan; Inamura, Yasuhiro; Miyazaki, Kyoko; Yamamuro, Osamu

    2015-12-21

    Relaxation processes for imidazolium-based ionic liquids (ILs) were investigated by means of an incoherent quasielastic neutron scattering technique. In order to clarify the cation and anion effects on the relaxation processes, ten samples were measured. For all of the samples, we found three relaxations at around 1 ps, 10 ps, and 100 ps-10 ns, each corresponding to the alkyl reorientation, the relaxation related to the imidazolium ring, and the ionic diffusion. The activation energy (Ea) for the alkyl relaxation is insensitive to both anion and alkyl chain lengths. On the other hand, for the imidazolium relaxation and the ionic diffusion processes, Ea increases as the anion size decreases but is almost independent of the alkyl chain length. This indicates that the ionic diffusion and imidazolium relaxation are governed by the Coulombic interaction between the core parts of the cations (imidazolium ring) and the anions. This is consistent with the fact that the imidazolium-based ILs have nanometer scale structures consisting of ionic and neutral (alkyl chain) domains. It is also found that there is a clear correlation between the ionic diffusion and viscosity, indicating that the ionic diffusion is mainly associated with the glass transition which is one of the characteristics of imidazolium-based ILs. PMID:26696061

  5. Pore distributions in nanocrystalline metals from small-angle neutron scattering

    SciTech Connect

    Sanders, P.G.; Weertman, J.R.; Eastman, J.A.

    1998-07-24

    Recent upgrades in inert-gas condensation processing equipment have produced nanocrystalline metal samples with high densities and low-impurity levels. Typical Cu and Pd samples have densities {ge}98% of theoretical and oxygen and hydrogen impurity concentrations {le}0.5 at. %. Lower porosity and impurity levels may make it difficult to produce and maintain samples with the smallest nanocrystalline grain sizes. These improved samples were studied by small-angle neutron scattering (SANS) to determine the volume fraction and size distribution of pores. Excellent correlation was obtained between the total volume fraction of pores and the Archimedes density for Pd, signifying that most of the pores were relatively small and in the detectability range of SANS ({approx}1--100 nm). Nanocrystalline Cu is shown to exhibit a wider pore size distribution. For Pd, the average pore sizes were slightly smaller than the average grain size, while for Cu the pore size and grain size were about the same. Both materials exhibited a trend of increasing pore size with increasing grain size. In terms of processing prerequisites, the principal condition for the production of high-density nanocrystalline Cu is an exceptionally clean synthesis environment, while nanocrystalline Pd requires compaction at elevated temperatures. These differences are the result of Cu having both a lower melting point and a greater susceptibility to contamination by gaseous impurities such as oxygen.

  6. Band Structure of Helimagnons in MnSi Resolved by Inelastic Neutron Scattering.

    PubMed

    Kugler, M; Brandl, G; Waizner, J; Janoschek, M; Georgii, R; Bauer, A; Seemann, K; Rosch, A; Pfleiderer, C; Böni, P; Garst, M

    2015-08-28

    A magnetic helix realizes a one-dimensional magnetic crystal with a period given by the pitch length λh. Its spin-wave excitations-the helimagnons-experience Bragg scattering off this periodicity, leading to gaps in the spectrum that inhibit their propagation along the pitch direction. Using high-resolution inelastic neutron scattering, the resulting band structure of helimagnons was resolved by preparing a single crystal of MnSi in a single magnetic-helix domain. At least five helimagnon bands could be identified that cover the crossover from flat bands at low energies with helimagnons basically localized along the pitch direction to dispersing bands at higher energies. In the low-energy limit, we find the helimagnon spectrum to be determined by a universal, parameter-free theory. Taking into account corrections to this low-energy theory, quantitative agreement is obtained in the entire energy range studied with the help of a single fitting parameter. PMID:26371678

  7. Microstructure of 3D-Printed Polymer Composites Investigated by Small-Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Kang, Tae Hui; Compton, Brett G.; Heller, William T.; Urban, Voker S.; Duty, Chad E.; Do, Changwoo

    Polymer composites printed from the large scale printer at Manufacturing Demonstration Facility at Oak Ridge National Laboratory have been investigated by small-angle neutron scattering (SANS). For the Acrylonitrile Butadiene Styrene (ABS)/Carbon Fiber (CF) composites, the microstructure of polymer domains and the alignment of CF have been characterized across the layer from the printed piece. CF shows strong anisotropic alignment along the printing direction due to the flow of polymer melt at the nozzle. Order parameter of the anisotropy which ranges from -0.11 to -0.06 exhibits strong correlation with the position within the layer: stronger alignment near the layer interface. It is also confirmed that the existence of CF reduces the polymer domain correlation length significantly and reinforces the mechanical strength of the polymer composites. For the Epoxy/nano-clay platelet composites, the effect of processing condition, nozzle size, and the addition of the another filler, Silicon Carbide (SC), have been investigated by SANS. Nano-clay platelet shows strong anisotropic alignment along the printing direction as well. Order parameter of the anisotropy varies according to nozzle size and presence of the SC, and difference disappears at high Q region. Scientific User Facilities Division and Materials Sciences and Energy Division, Office of Basic Energy Sciences, U.S. Department of Energy.

  8. Study on generating of thermal neutron scattering cross sections for LiH

    SciTech Connect

    Wang, L.; Jiang, X.; Zhao, Z.; Chen, L.

    2013-07-01

    LiH is designated as a promising moderator and shielding material because of its low density, high melting point and large fraction of H atoms. However, lack of the thermal neutron cross sections of LiH makes numerical calculation deviate from experimental data to some extent. As a result, it is necessary to study LiH thermal kernel effect. The phonon property of LiH has been investigated by first-principles calculations using the plane-wave pseudo potential method with CASTEP code. The scattering law and the thermal neutron scattering cross sections for Li and H have been generated using this distribution. The results have been compared with zirconium hydride data. The GASKET and NJOY/LEAPR codes have been used in the calculation of scattering law, whose results have been compared with the reference; the discrepancy mainly comes from phonon spectrums and its expansion. LEAPR had the capability to compute scattering through larger energy and momentum transfers than GASKET did. By studying LiH phonon spectrum and constructing the model of LiH thermal kernel and scattering matrix, the ACE format LiH thermal neutron cross sections for MCNP software could be made and used for reactor Neutronics calculation. (authors)

  9. Small-Angle Neutron Scattering for Structural Biology of Protein-RNA Complexes.

    PubMed

    Gabel, Frank

    2015-01-01

    This chapter deals with the applications of small-angle neutron scattering (SANS) for the structural study of protein-RNA complexes in solution. After a brief historical introduction, the basic theory and practical requirements (e.g., sample state) for SANS experiments will be treated. Next, model-free parameters, such as the molecular mass and the radius of gyration, which can be obtained without a priori structural information, will be introduced. A more detailed section on the specific properties of SANS (with respect to its sister technique, small-angle X-ray scattering), and their implications on possibilities and limits of model building and interpretation will be discussed with a focus on protein-RNA systems. A practical illustration of the information content of SANS data will be given by applying ab initio modeling to a tRNA-synthetase system of known high-resolution structure. Finally, two present state-of-the-art examples that combine SANS data with complementary structural biology techniques (NMR and crystallography) will be presented and possible future developments and applications will be discussed.

  10. Laterally patterned spin-valve superlattice: Magnetometry and polarized neutron scattering study

    NASA Astrophysics Data System (ADS)

    Brüssing, F.; Toperverg, B. P.; Devishvili, A.; Badini Confalonieri, G. A.; Theis-Bröhl, K.; Zabel, H.

    2015-04-01

    The magnetization reversal of magnetic multilayers with spin-valve like characteristics, patterned into an array of parallel stripes, was structurally and magnetically analyzed, in detail, via x-ray scattering, magnetometry, and polarized neutron reflectivity. Each stripe contains a multiple repetition of the layer sequence [Fe/Cr/Co/Cr]. X-ray and neutron scattering maps of the patterned multilayer show rich details resulting from the superposition of Bragg peaks representing the lateral in-plane periodicity and the out-of-plane multilayer period. Detailed analysis of specular and off-specular polarized neutron intensity was used to ascertain the antiparallel alignment of the Co and Fe magnetization within the kink region of their combined hysteresis loop between the coercive fields of Fe and Co layers. This includes also an examination of domain formation and inter- as well as intra-stripe correlation effects upon magnetization reversal. Our combined study shows that the shape induced anisotropy via patterning is capable of overriding the four-fold crystal anisotropy but is unable to eliminate the ripple domain state of the Co layers, already present in the continuous multilayer.

  11. A method for moisture measurement in porous media based on epithermal neutron scattering.

    PubMed

    El Abd, A

    2015-11-01

    A method for moisture measurement in porous media was proposed. A wide beam of epithermal neutrons was obtained from a Pu-Be neutron source immersed in a cylinder made of paraffin wax. (3)He detectors (four or six) arranged in the backward direction of the incident beam were used to record scattered neutrons from investigated samples. Experiments of water absorption into clay and silicate bricks, and a sand column were investigated by neutron scattering. While the samples were absorbing water, scattered neutrons were recorded from fixed positions along the water flow direction. It was observed that, at these positions scattered neutrons increase as the water uptake increases. Obtained results are discussed in terms of the theory of macroscopic flow in porous media. It was shown that, the water absorption processes were Fickian and non Fickian in the sand column and brick samples, respectively. The advantages of applying the proposed method to study fast as well as slow flow processes in porous media are discussed. PMID:26298060

  12. Quantification of Organic Porosity and Water Accessibility in Marcellus Shale Using Neutron Scattering

    DOE PAGES

    Gu, Xin; Mildner, David F. R.; Cole, David R.; Rother, Gernot; Slingerland, Rudy; Brantley, Susan L.

    2016-04-28

    Pores within organic matter (OM) are a significant contributor to the total pore system in gas shales. These pores contribute most of the storage capacity in gas shales. Here we present a novel approach to characterize the OM pore structure (including the porosity, specific surface area, pore size distribution, and water accessibility) in Marcellus shale. By using ultrasmall and small-angle neutron scattering, and by exploiting the contrast matching of the shale matrix with suitable mixtures of deuterated and protonated water, both total and water-accessible porosity were measured on centimeter-sized samples from two boreholes from the nanometer to micrometer scale withmore » good statistical coverage. Samples were also measured after combustion at 450 °C. Analysis of scattering data from these procedures allowed quantification of OM porosity and water accessibility. OM hosts 24–47% of the total porosity for both organic-rich and -poor samples. This porosity occupies as much as 29% of the OM volume. In contrast to the current paradigm in the literature that OM porosity is organophilic and therefore not likely to contain water, our results demonstrate that OM pores with widths >20 nm exhibit the characteristics of water accessibility. In conclusion, our approach reveals the complex structure and wetting behavior of the OM porosity at scales that are hard to interrogate using other techniques.« less

  13. In situ small angle neutron scattering revealing ion sorption in microporous carbon electrical double layer capacitors.

    PubMed

    Boukhalfa, Sofiane; Gordon, Daniel; He, Lilin; Melnichenko, Yuri B; Nitta, Naoki; Magasinski, Alexandre; Yushin, Gleb

    2014-03-25

    Experimental studies showed the impact of the electrolyte solvents on both the ion transport and the specific capacitance of microporous carbons. However, the related structure-property relationships remain largely unclear and the reported results are inconsistent. The details of the interactions of the charged carbon pore walls with electrolyte ions and solvent molecules at a subnanometer scale are still largely unknown. Here for the first time we utilize in situ small angle neutron scattering (SANS) to reveal the electroadsorption of organic electrolyte ions in carbon pores of different sizes. A 1 M solution of tetraethylammonium tetrafluoroborate (TEATFB) salt in deuterated acetonitrile (d-AN) was used in an activated carbon with the pore size distribution similar to that of the carbons used in commercial double layer capacitors. In spite of the incomplete wetting of the smallest carbon pores by the d-AN, we observed enhanced ion sorption in subnanometer pores under the applied potential. Such results suggest the visible impact of electrowetting phenomena counterbalancing the high energy of the carbon/electrolyte interface in small pores. This behavior may explain the characteristic butterfly wing shape of the cyclic voltammetry curve that demonstrates higher specific capacitance at higher applied potentials, when the smallest pores become more accessible to electrolyte. Our study outlines a general methodology for studying various organic salts-solvent-carbon combinations.

  14. Coherent Dynamics of meta-Toluidine Investigated by QuasiElastic Neutron Scattering

    SciTech Connect

    Faraone, Antonio; Hong, Kunlun; Kneller, Larry; Ohl, Michael E; Copley, John R. D.

    2012-01-01

    The coherent dynamics of a typical fragile glass former, meta-toluidine, was investigated at the molecular level using quasielastic neutron scattering, with time-of-flight and neutron spin echo spectrometers. It is well known that the static structure factor of meta-toluidine shows a prepeak originating from clustering of the molecules through hydrogen bonding between the amine groups. The dynamics of meta-toluidine was measured for several values of the wavevector transfer Q, which is equivalent to an inverse length scale, in a range encompassing the prepeak and the structure factor peak. Data were collected in the temperature range corresponding to the liquid and supercooled states, down to the glass transition. At least two dynamical processes were identified. This paper focuses on the slowest relaxation process in the system, the {alpha}-relaxation, which was found to scale with the macroscopic shear viscosity at all the investigated Q values. No evidence of 'de Gennes' narrowing associated with the prepeak was observed, in contrast with what happens at the Q value corresponding to the interparticle distance. Moreover, using partially deuterated samples, the dynamics of the clusters was found to be correlated to the single-particle dynamics of the meta-toluidine molecules.

  15. Coherent dynamics of meta-toluidine investigated by quasielastic neutron scattering.

    PubMed

    Faraone, Antonio; Hong, Kunlun; Kneller, Larry R; Ohl, Michael; Copley, John R D

    2012-03-14

    The coherent dynamics of a typical fragile glass former, meta-toluidine, was investigated at the molecular level using quasielastic neutron scattering, with time-of-flight and neutron spin echo spectrometers. It is well known that the static structure factor of meta-toluidine shows a prepeak originating from clustering of the molecules through hydrogen bonding between the amine groups. The dynamics of meta-toluidine was measured for several values of the wavevector transfer Q, which is equivalent to an inverse length scale, in a range encompassing the prepeak and the structure factor peak. Data were collected in the temperature range corresponding to the liquid and supercooled states, down to the glass transition. At least two dynamical processes were identified. This paper focuses on the slowest relaxation process in the system, the α-relaxation, which was found to scale with the macroscopic shear viscosity at all the investigated Q values. No evidence of "de Gennes" narrowing associated with the prepeak was observed, in contrast with what happens at the Q value corresponding to the interparticle distance. Moreover, using partially deuterated samples, the dynamics of the clusters was found to be correlated to the single-particle dynamics of the meta-toluidine molecules.

  16. Monomeric Amyloid Beta Peptide in Hexafluoroisopropanol Detected by Small Angle Neutron Scattering

    PubMed Central

    Zhang-Haagen, Bo; Biehl, Ralf; Nagel-Steger, Luitgard; Radulescu, Aurel; Richter, Dieter; Willbold, Dieter

    2016-01-01

    Small proteins like amyloid beta (Aβ) monomers are related to neurodegenerative disorders by aggregation to insoluble fibrils. Small angle neutron scattering (SANS) is a nondestructive method to observe the aggregation process in solution. We show that SANS is able to resolve monomers of small molecular weight like Aβ for aggregation studies. We examine Aβ monomers after prolonged storing in d-hexafluoroisopropanol (dHFIP) by using SANS and dynamic light scattering (DLS). We determined the radius of gyration from SANS as 1.0±0.1 nm for Aβ1–40 and 1.6±0.1 nm for Aβ1–42 in agreement with 3D NMR structures in similar solvents suggesting a solvent surface layer with 5% increased density. After initial dissolution in dHFIP Aβ aggregates sediment with a major component of pure monomers showing a hydrodynamic radius of 1.8±0.3 nm for Aβ1–40 and 3.2±0.4 nm for Aβ1–42 including a surface layer of dHFIP solvent molecules. PMID:26919121

  17. Estimation and modeling of coal pore accessibility using small angle neutron scattering

    SciTech Connect

    Zhang, Rui; Liu, Shimin; Bahadur, Jitendra; Elsworth, Derek; Melnichenko, Yuri; He, Lilin; Wang, Yi

    2015-09-04

    Gas diffusion in coal is controlled by nano-structure of the pores. The interconnectivity of pores not only determines the dynamics of gas transport in the coal matrix but also influences the mechanical strength. In this study, small angle neutron scattering (SANS) was employed to quantify pore accessibility for two coal samples, one of sub-bituminous rank and the other of anthracite rank. Moreover, a theoretical pore accessibility model was proposed based on scattering intensities under both vacuum and zero average contrast (ZAC) conditions. Our results show that scattering intensity decreases with increasing gas pressure using deuterated methane (CD4) at low Q values for both coals. Pores smaller than 40 nm in radius are less accessible for anthracite than sub-bituminous coal. On the contrary, when the pore radius is larger than 40 nm, the pore accessibility of anthracite becomes larger than that of sub-bituminous coal. Only 20% of pores are accessible to CD4 for anthracite and 37% for sub-bituminous coal, where the pore radius is 16 nm. For these two coals, pore accessibility and pore radius follows a power-law relationship.

  18. Estimation and modeling of coal pore accessibility using small angle neutron scattering

    DOE PAGES

    Zhang, Rui; Liu, Shimin; Bahadur, Jitendra; Elsworth, Derek; Melnichenko, Yuri; He, Lilin; Wang, Yi

    2015-09-04

    Gas diffusion in coal is controlled by nano-structure of the pores. The interconnectivity of pores not only determines the dynamics of gas transport in the coal matrix but also influences the mechanical strength. In this study, small angle neutron scattering (SANS) was employed to quantify pore accessibility for two coal samples, one of sub-bituminous rank and the other of anthracite rank. Moreover, a theoretical pore accessibility model was proposed based on scattering intensities under both vacuum and zero average contrast (ZAC) conditions. Our results show that scattering intensity decreases with increasing gas pressure using deuterated methane (CD4) at low Qmore » values for both coals. Pores smaller than 40 nm in radius are less accessible for anthracite than sub-bituminous coal. On the contrary, when the pore radius is larger than 40 nm, the pore accessibility of anthracite becomes larger than that of sub-bituminous coal. Only 20% of pores are accessible to CD4 for anthracite and 37% for sub-bituminous coal, where the pore radius is 16 nm. For these two coals, pore accessibility and pore radius follows a power-law relationship.« less

  19. Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

    SciTech Connect

    Borreguero Calvo, Jose M.; Lynch, Vickie E.

    2015-11-23

    Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulation due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.

  20. Study of nanoscale structures in hydrated biomaterials using small-angle neutron scattering

    PubMed Central

    Luk, Arnold; Murthy, N. Sanjeeva; Wang, Wenjie; Rojas, Ramiro; Kohn, Joachim

    2012-01-01

    Distribution of water in three classes of biomedically relevant and degradable polymers was investigated using small-angle neutron scattering. In semicrystalline polymers, such as poly(lactic acid) and poly(glycolic acid), water was found to diffuse preferentially into the noncrystalline regions. In amorphous polymers, such as poly(D,L-lactic acid) and poly(lactic-co-glycolic acid), the scattering after 7-days of incubation was attributed to water in microvoids that form following the hydrolytic degradation of the polymer. In amorphous copolymers containing hydrophobic segments (desaminotyrosyl-tyrosine ethyl ester) and hydrophilic blocks (poly(ethylene glycol) PEG), a sequence of distinct regimes of hydration were observed: homogeneous distribution (~ 10 Å length scales) at <13 wt% PEG (~ 1 water per EG), clusters of hydrated domains (~50 Å radius) separated at 24 wt% PEG (1 to 2 water per EG), uniformly distributed hydrated domains at 41 wt% PEG (~ 4 water per EG), and phase inversion at > 50 wt% PEG ( > 6 water per EG ). Increasing PEG content increased the number of these domains with only a small decrease in distance between the domains. These discrete domains appeared to coalesce to form submicron droplets at ~60 °C, above the melting temperature of crystalline PEG. Significance of such observations on the evolution of μm size channels that form during hydrolytic erosion is discussed. PMID:22227373

  1. 3D reconstruction of carbon nanotube networks from neutron scattering experiments

    NASA Astrophysics Data System (ADS)

    Mahdavi, Mostafa; Baniassadi, Majid; Baghani, Mostafa; Dadmun, Mark; Tehrani, Mehran

    2015-09-01

    Structure reconstruction from statistical descriptors, such as scattering data obtained using x-rays or neutrons, is essential in understanding various properties of nanocomposites. Scattering based reconstruction can provide a realistic model, over various length scales, that can be used for numerical simulations. In this study, 3D reconstruction of a highly loaded carbon nanotube (CNT)-conducting polymer system based on small and ultra-small angle neutron scattering (SANS and USANS, respectively) data was performed. These light-weight and flexible materials have recently shown great promise for high-performance thermoelectric energy conversion, and their further improvement requires a thorough understanding of their structure-property relationships. The first step in achieving such understanding is to generate models that contain the hierarchy of CNT networks over nano and micron scales. The studied system is a single walled carbon nanotube (SWCNT)/poly (3,4-ethylenedioxythiophene):poly (styrene sulfonate) (PEDOT:PSS). SANS and USANS patterns of the different samples containing 10, 30, and 50 wt% SWCNTs were measured. These curves were then utilized to calculate statistical two-point correlation functions of the nanostructure. These functions along with the geometrical information extracted from SANS data and scanning electron microscopy images were used to reconstruct a representative volume element (RVE) nanostructure. Generated RVEs can be used for simulations of various mechanical and physical properties. This work, therefore, introduces a framework for the reconstruction of 3D RVEs of high volume faction nanocomposites containing high aspect ratio fillers from scattering experiments.

  2. Multi-component modeling of quasielastic neutron scattering from phospholipid membranes

    SciTech Connect

    Wanderlingh, U. D’Angelo, G.; Branca, C.; Trimarchi, A.; Rifici, S.; Finocchiaro, D.; Conti Nibali, V.; Crupi, C.; Ollivier, J.; Middendorf, H. D.

    2014-05-07

    We investigated molecular motions in the 0.3–350 ps time range of D{sub 2}O-hydrated bilayers of 1-palmitoyl-oleoyl-sn-glycero-phosphocholine and 1,2-dimyristoyl-sn-glycero-phosphocholine in the liquid phase by quasielastic neutron scattering. Model analysis of sets of spectra covering scale lengths from 4.8 to 30 Å revealed the presence of three types of motion taking place on well-separated time scales: (i) slow diffusion of the whole phospholipid molecules in a confined cylindrical region; (ii) conformational motion of the phospholipid chains; and (iii) fast uniaxial rotation of the hydrogen atoms around their carbon atoms. Based on theoretical models for the hydrogen dynamics in phospholipids, the spatial extent of these motions was analysed in detail and the results were compared with existing literature data. The complex dynamics of protons was described in terms of elemental dynamical processes involving different parts of the phospholipid chain on whose motions the hydrogen atoms ride.

  3. Effects of pressure on the dynamics of a hyperthermophilic protein revealed by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Shrestha, U. R.; Bhowmik, D.; Copley, J. R. D.; Tyagi, M.; Leao, J. B.; Chu, X.-Q.

    Inorganic pyrophosphatase (IPPase) from Thermococcus thioreducens is a large oligomeric protein derived from hyperthermophilic microorganism that is found near hydrothermal vents deep under the sea, where the pressure is nearly 100 MPa. Here we study the effects of pressure on the conformational flexibility and relaxation dynamics of IPPase over a wide temperature range using quasielastic neutron scattering (QENS) technique. Two spectrometers were used to investigate the β-relaxation dynamics of proteins in time ranges from 2 to 25 ps, and from 100 ps to 2 ns. Our results reveal that, under the pressure of 100 MPa, IPPase displays much faster relaxation dynamics than a mesophilic model protein, hen egg white lysozyme (HEWL), opposite to what we observed previously under the ambient pressure. These contradictory observations imply that high pressure affects the dynamical properties of proteins by distorting their energy landscapes. Accordingly, we derived a general schematic denaturation phase diagram that can be used as a general picture to understand the effects of pressure on protein dynamics and activities Wayne State Univ Startup Fund.

  4. Lattice dynamics and molecular rotations in solid hydrogen deuteride: Inelastic neutron scattering study

    NASA Astrophysics Data System (ADS)

    Colognesi, D.; Formisano, F.; Ramirez-Cuesta, A. J.; Ulivi, L.

    2009-04-01

    In the present paper we report inelastic neutron scattering measurements on solid low-pressure hydrogen deuteride at three different temperatures (between 4.5 and 15.6 K) using the time-of-flight spectrometers BRISP at ILL (France) and TOSCA-II at ISIS, RAL (UK). The measured double-differential cross sections give access to the proton component of the HD self-inelastic structure factor. Processed BRISP data were employed to verify the applicability of the generalized Young and Koppel model to solid HD in our kinematic range and to obtain the mean-square displacement of the molecular centers of mass. In addition, a large broadening of the first two rotational peaks was observed. A reasonable result for the density of phonon states from TOSCA-II data has been obtained, although a rigorous extraction was not possible, due to the overlap among the various spectral components. The intensity loss in the extracted density of phonon states was interpreted as the effect the phonon-roton resonance in solid hydrogen deuteride. Finally the two Bose-corrected moments of the HD phonon spectrum, related to the molecular mean-square displacement and mean kinetic energy, were simulated through a path integral Monte Carlo code. The former quantity was compared to the mentioned experimental estimates.

  5. Fractal Structures on Fe3O4 Ferrofluid: A Small-Angle Neutron Scattering Study

    NASA Astrophysics Data System (ADS)

    Giri Rachman Putra, Edy; Seong, Baek Seok; Shin, Eunjoo; Ikram, Abarrul; Ani, Sistin Ari; Darminto

    2010-10-01

    A small-angle neutron scattering (SANS) which is a powerful technique to reveal the large scale structures was applied to investigate the fractal structures of water-based Fe3O4ferrofluid, magnetic fluid. The natural magnetite Fe3O4 from iron sand of several rivers in East Java Province of Indonesia was extracted and purified using magnetic separator. Four different ferrofluid concentrations, i.e. 0.5, 1.0, 2.0 and 3.0 Molar (M) were synthesized through a co-precipitation method and then dispersed in tetramethyl ammonium hydroxide (TMAH) as surfactant. The fractal aggregates in ferrofluid samples were observed from their SANS scattering distributions confirming the correlations to their concentrations. The mass fractal dimension changed from about 3 to 2 as ferrofluid concentration increased showing a deviation slope at intermediate scattering vector q range. The size of primary magnetic particle as a building block was determined by fitting the scattering profiles with a log-normal sphere model calculation. The mean average size of those magnetic particles is about 60 - 100 Å in diameter with a particle size distribution σ = 0.5.

  6. Characterization of lysozyme adsorption in cellulosic chromatographic materials using small-angle neutron scattering.

    PubMed

    Koshari, Stijn H S; Wagner, Norman J; Lenhoff, Abraham M

    2015-06-19

    Measurements of the nanoscale structure of chromatographic adsorbents and the associated distribution of sorbed protein within the media can facilitate improvements in such media. We demonstrate a new technique for this purpose using small-angle neutron scattering (SANS) to characterize the nano- to microscale structure of the chromatographic media and sorbed protein under conditions relevant for preparative chromatographic separations. The adsorption of lysozyme on cellulosic S HyperCel™ (Pall Corporation), a strong cation exchanger, was investigated by SANS. The scattering spectrum is reduced to three contributions arising from (1) the chromatographic medium, (2) discrete protein molecules, and (3) the distribution of sorbed protein within the medium. These contributions are quantified for a range of protein loadings. The total concentration of protein in the chromatographic media can be quantified from the SANS spectrum and the protein is observed to retain its tertiary structure upon adsorption, within the resolution of the method. Further analysis of the SANS spectra shows that protein adsorption is uniform in the media. These measurement techniques provide new and valuable nanoscale information about protein sorption in chromatographic media.

  7. Small-angle neutron scattering reveals a pH-dependent conformational change in cellobiohydrolase I

    SciTech Connect

    Pingali, Sai Venkatesh; O'Neill, Hugh Michael; McGaughey, Joseph; Urban, Volker S; Myles, Dean A A; Petridis, Loukas; Smith, Jeremy C; Evans, Barbara R; Heller, William T

    2011-01-01

    Cellobiohydrolase I (Cel7A) of the fungus Trichoderma reesei (now classified as an anamorph of Hypocrea jecorina) hydrolyzes crystalline cellulose to soluble sugars, making it of key interest for producing fermentable sugars from biomass for biofuel production. The activity of the enzyme is pH-dependent, with its highest activity occurring at pH 4-5. To probe the response of the solution structure of Cel7A to changes in pH, we measured small angle neutron scattering of it in a series of solutions having pH values of 7.0, 6.0, 5.3, and 4.2. As the pH decreases from 7.0 to 5.3, the enzyme structure remains well defined, possessing a spatial differentiation between the cellulose binding domain and the catalytic core that only changes subtly. At pH 4.2, the solution conformation of the enzyme changes to a structure that is intermediate between a properly folded enzyme and a denatured, unfolded state, yet the secondary structure of the enzyme is essentially unaltered. The results indicate that at the pH of optimal activity, the catalytic core of the enzyme adopts a structure in which the compact packing typical of a fully folded polypeptide chain is disrupted and suggest that the increased range of structures afforded by this disordered state plays an important role in the increased activity of Cel7A through conformational selection.

  8. Neutron scattering study on the magnetic and superconducting phases of MnP

    NASA Astrophysics Data System (ADS)

    Yano, Shinichiro; Lancon, Diane; Ronnow, Henrik; Hansen, Thomas; Gardner, Jason

    We have performed series of neutron scattering experiments on MnP. MnP has been investigated for decades because of its rich magnetic phase diagram. The magnetic structure of MnP is ferromagnetic (FM) below TC = 291 K. It transforms into a helimagnetic structure at TS = 47 K with a propagation vector q = 0 . 117a* . Superconductivity was found in MnP under pressures of 8 GPa with a TSC around 1 K by J.-G. Cheng. Since Mn-based superconductors are rare, and the superconducting phase occurs in the vicinity of FM, new magnetic and helimagnetic phases, there is a need to understand how the magnetism evolves as one approach the superconducting state. MnP is believed to be a double helix magnetic structure at TS = 47 K. We observed new 2 δ and 3 δ satellite peaks whose intensity are 200 ~ 1000 times smaller than these of 1 δ satellite peaks on the cold triple axis spectrometer SIKA under zero magnetic fields. We also found the periods of helimagnetic structure changes as a function of temperature. If time permits, we will discuss recent experiments under pressure. However, we have complete picture of magnetic structure of this system with and without applied pressure, revealing the interplay between the magnetic and superconducting phases.

  9. Water Dynamics in Shewanella oneidensis at Ambient and High Pressure using Quasi-Elastic Neutron Scattering.

    PubMed

    Foglia, Fabrizia; Hazael, Rachael; Simeoni, Giovanna G; Appavou, Marie-Sousai; Moulin, Martine; Haertlein, Michael; Trevor Forsyth, V; Seydel, Tilo; Daniel, Isabelle; Meersman, Filip; McMillan, Paul F

    2016-01-01

    Quasielastic neutron scattering (QENS) is an ideal technique for studying water transport and relaxation dynamics at pico- to nanosecond timescales and at length scales relevant to cellular dimensions. Studies of high pressure dynamic effects in live organisms are needed to understand Earth's deep biosphere and biotechnology applications. Here we applied QENS to study water transport in Shewanella oneidensis at ambient (0.1 MPa) and high (200 MPa) pressure using H/D isotopic contrast experiments for normal and perdeuterated bacteria and buffer solutions to distinguish intracellular and transmembrane processes. The results indicate that intracellular water dynamics are comparable with bulk diffusion rates in aqueous fluids at ambient conditions but a significant reduction occurs in high pressure mobility. We interpret this as due to enhanced interactions with macromolecules in the nanoconfined environment. Overall diffusion rates across the cell envelope also occur at similar rates but unexpected narrowing of the QENS signal appears between momentum transfer values Q = 0.7-1.1 Å(-1) corresponding to real space dimensions of 6-9 Å. The relaxation time increase can be explained by correlated dynamics of molecules passing through Aquaporin water transport complexes located within the inner or outer membrane structures. PMID:26738409

  10. Small-angle neutron scattering correlation functions of bulk magnetic materials

    PubMed Central

    Mettus, Denis; Michels, Andreas

    2015-01-01

    On the basis of the continuum theory of micromagnetics, the correlation function of the spin-misalignment small-angle neutron scattering cross section of bulk ferromagnets (e.g. elemental polycrystalline ferromagnets, soft and hard magnetic nanocomposites, nanoporous ferromagnets, or magnetic steels) is computed. For such materials, the spin disorder which is related to spatial variations in the saturation magnetization and magnetic anisotropy field results in strong spin-misalignment scattering dΣM/dΩ along the forward direction. When the applied magnetic field is perpendicular to the incoming neutron beam, the characteristics of dΣM/dΩ (e.g. the angular anisotropy on a two-dimensional detector or the asymptotic power-law exponent) are determined by the ratio of magnetic anisotropy field strength H p to the jump ΔM in the saturation magnetization at internal interfaces. Here, the corresponding one- and two-dimensional real-space correlations are analyzed as a function of applied magnetic field, the ratio H p/ΔM, the single-particle form factor and the particle volume fraction. Finally, the theoretical results for the correlation function are compared with experimental data on nanocrystalline cobalt and nickel. PMID:26500464

  11. Excitations in a thin liquid {sup 4}He film from inelastic neutron scattering

    SciTech Connect

    Clements, B.E. |; Godfrin, H.; Krotscheck, E. |; Lauter, H.J.; Leiderer, P.; Passiouk, V. |; Tymczak, C.J.

    1996-05-01

    We perform a thorough analysis of the experimental dynamic structure function measured by inelastic neutron scattering for a low-temperature ({ital T}=0.65 K) four-layer liquid {sup 4}He film. The results are interpreted in light of recent theoretical calculations of the (nonvortex) excitations in thin liquid Bose films. The experimental system consists of four outer liquid layers, adsorbed to two solid inner {sup 4}He layers, which are themselves adsorbed to a graphite substrate. Relatively intense surface (ripplon) and bulklike modes are observed. The analysis of the experimental data gives strong evidence for still other modes and supports the long-standing theoretical predictions of layerlike modes (layer phonons) associated with excitations propagating primarily within the liquid layers comprising the film. The results of the analysis are consistent with the occurrence of level crossings between modes, and the existence of a layer modes for which the theory predicts will propagate in the vicinity of the solid-liquid interface. The theory and experiment agree on the detailed nature of the ripplon; its dispersion at low momenta, its fall off in intensity at intermediate momenta, and the level crossings at high momentum. Similar to experiment, the theory yields an intense mode in the maxon-roton region which is intrepreted as the formation of the bulklike excitation. {copyright} {ital 1996 The American Physical Society.}

  12. Characterization of fullerenes and fullerene derivatives by small-angle neutron scattering and transmission measurements

    SciTech Connect

    Melnichenko, Y.B.; Wignall, G.D.; Affholter, K.A.

    1997-01-01

    Small-angle neutron scattering (SANS) has been shown to be an appropriate technique for the structural characterization of fullerenes (1) in solvents with strong SANS contrast (e.g. CS{sub 2}) and we have extended initial studies of C{sub 60} (1) to include C{sub 70} and C{sub 84} moieties. Deuterated solvents (e.g. toluene-d{sub 8}) have a high scattering length density (SLD), which is close to that of C{sub 60}, so there is virtually no SANS contrast with the solvent. Hence, these particles are practically {open_quotes}invisible{close_quotes} in such media, though the negative scattering length of hydrogen means that SLD of H{sup 1}-containing materials is much lower, so they have strong contrast with toluene-d{sub 8}. Thus, SANS makes it possible to study the size and shapes of modified buckyballs and this paper describes the first results on cyclohexane-substituted fullerenes.

  13. A Quasi-Elastic Neutron Scattering Study of the Dynamics of Electrically Constrained Water.

    PubMed

    Fuchs, Elmar C; Bitschnau, Brigitte; Wexler, Adam D; Woisetschläger, Jakob; Freund, Friedemann T

    2015-12-31

    We have measured the quasi-elastic neutron scattering (QENS) of an electrohydrodynamic liquid bridge formed between two beakers of pure water when a high voltage is applied, a setup allowing to investigate water under high-voltage without high currents. From this experiment two proton populations were distinguished: one consisting of protons strongly bound to oxygen atoms (immobile population, elastic component) and a second one of quasi-free protons (mobile population, inelastic component) both detected by QENS. The diffusion coefficient of the quasi-free protons was found to be D = (26 ± 10) × 10(-5) cm(2) s(-1) with a jump length lav ∼ 3 Å and an average residence time of τ0 = 0.55 ± 0.08 ps. The associated proton mobility in the proton channel of the bridge is ∼9.34 × 10(-7) m(2) V(-1) s(-1), twice as fast as diffusion-based proton mobility in bulk water. It also matches the so-called electrohydrodynamic or "apparent" charge mobility, an experimental quantity which so far has lacked molecular interpretation. These results further corroborate the proton channel model for liquid water under high voltage and give new insights into the molecular mechanisms behind electrohydrodynamic charge transport phenomena and delocalization of protons in liquid water.

  14. New Insights into Pore Characteristics and Hydrocarbon Generation of Shale Using Small-Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Ding, M.; Hartl, M.; Wang, Y.; Hjelm, R.

    2014-12-01

    Pore size, distribution, connectivity, and shape as well as hydrocarbon saturation and composition reflect the history of hydrocarbon maturation and migration. However, characterization of the underlying factors and processes controlling hydrocarbons behavior in tight rocks is extremely limited, especially lacking of direct experimental observations. We have studied the pore characteristics of marine and lacustrine shale from the Erdos basin, China during laboratory pyrolysis using small-angle neutron scattering (SANS). Our SANS results show that scattering intensity of smaller pores (< 20 nm)/larger Q values of shale samples increase systematically as temperature increase during pyrolysis from 250 oC to 600oC (Fig.1a). These results in combination with hydrocarbon fractions measurements during the same process (Fig. 1b) provide a quantitative relation between pore characteristics and hydrocarbons generation. Our results indicate that hydrocarbon expulsion primarily causes the observed changes in smaller pores. They also demonstrate that due to its sensitivity to hydrogen, SANS locates all pores whether the pore is filled or not with hydrocarbons. Thus, SANS is particularly suited for probing hydrocarbon behavior in tight shale reservoirs and the factors that impact their pore dynamics for the petroleum industry.

  15. Neutron scattering facility for characterization of CRESST and EURECA detectors at mK temperatures

    NASA Astrophysics Data System (ADS)

    Lanfranchi, J.-C.; Ciemniak, C.; Coppi, C.; von Feilitzsch, F.; Gütlein, A.; Hagn, H.; Isaila, C.; Jochum, J.; Kimmerle, M.; Pfister, S.; Potzel, W.; Rau, W.; Roth, S.; Rottler, K.; Sailer, C.; Scholl, S.; Usherov, I.; Westphal, W.

    2009-08-01

    CRESST (cryogenic rare event search with superconducting thermometers) is an experiment located at the Gran Sasso underground laboratory and aimed at the direct detection of dark matter in the form of WIMPs. The setup has just completed a one year commissioning run in 2007 and is presently starting a physics run with an increased target mass. Scintillating CaWO 4 single crystals, operated at temperatures of a few millikelvin, are used as target to detect the tiny nuclear recoil induced by a WIMP. The powerful background identification and rejection of α, e and γ events is realized via the simultaneous measurement of a phonon and a scintillation signal generated in the CaWO 4 crystal. However, neutrons could still be misidentified as a WIMP signature. Therefore, a detailed understanding of the individual recoil behaviour in terms of phonon generation and scintillation light emission due to scattering on Ca, O or W nuclei, respectively, is mandatory. The only setup which allows to perform such measurements at the operating temperature of the CRESST detectors has been installed at the Maier-Leibnitz-Accelerator Laboratory in Garching and is presently being commissioned. The design of this neutron scattering facility is such that it can also be used for other target materials, e.g. ZnWO 4, PbWO 4 and others as foreseen in the framework of the future multi-target tonne-scale experiment EURECA (European underground rare event calorimeter array).

  16. A method for moisture measurement in porous media based on epithermal neutron scattering.

    PubMed

    El Abd, A

    2015-11-01

    A method for moisture measurement in porous media was proposed. A wide beam of epithermal neutrons was obtained from a Pu-Be neutron source immersed in a cylinder made of paraffin wax. (3)He detectors (four or six) arranged in the backward direction of the incident beam were used to record scattered neutrons from investigated samples. Experiments of water absorption into clay and silicate bricks, and a sand column were investigated by neutron scattering. While the samples were absorbing water, scattered neutrons were recorded from fixed positions along the water flow direction. It was observed that, at these positions scattered neutrons increase as the water uptake increases. Obtained results are discussed in terms of the theory of macroscopic flow in porous media. It was shown that, the water absorption processes were Fickian and non Fickian in the sand column and brick samples, respectively. The advantages of applying the proposed method to study fast as well as slow flow processes in porous media are discussed.

  17. Small Angle Neutron Scattering (SANS) Studies on the Structural Evolution of Pyromellitamide Self-assembled Gels

    DOE PAGES

    Scott, Jamieson; Tong, Katie; William, Hamilton; He, Lilin; James, Michael; Thordarson, Pall; Boukhalfa, Sofiane

    2014-10-31

    The kinetics of aggregation of two pyromellitamide gelators; tetrabutyl- (C4) and tetrahexylpyromellitamide (C6), in deuterated cyclohexane has been investigated by small angle neutron scattering (SANS) for up to six days. The purpose of this study was to improve our understanding of how self-assembled gels are formed. Short-term (< 3 hour) time scales revealed multiple phases with the data for the tetrabutylpyromellitamide C4 indicating one dimensional stacking and aggregation corresponding to a multi-fiber braided cluster arrangement that is about 35 Å in diameter. The corresponding tetrahexylpyromellitamide C6 data suggests that the C6 also forms one-dimensional stacks but that these aggregate tomore » a thicker multi-fiber braided cluster that have a diameter of 61.8 Å. Over a longer period of time, the radius, persistence length and contour length all continue to increase in 6 days after cooling. This data suggests that structural changes in self-assembled gels occur over a period exceeding several days and that fairly subtle changes in the structure (e.g. tail-length) can influence the packing of molecules in self-assembled gels on the single-to-few fiber bundle stage.« less

  18. Small-angle neutron scattering studies of chlorophyll micelles: Models for bacterial antenna chlorophyll

    PubMed Central

    Worcester, D. L.; Michalski, T. J.; Katz, J. J.

    1986-01-01

    Micelles of hydrated chlorophyll a (P740), bacteriochlorophyll a (P865), bacteriochlorophyll c (P750), and pheophytin a prepared in organic media have been studied by small-angle neutron scattering to determine their shape, size, and mass per unit length. All of the micelles are hollow cylinders of well-defined size. The P740 and P750 cylinders are essentially monolayers of macrocycles crosslinked by water, probably in an arrangement similar to that of crystals of chlorophyll derivatives. The P865 micelle is more nearly a bilayer of macrocycles. We show that the curvature necessary to form cylinders probably results from intrinsic curvature of the five-coordinated chlorophyll macrocycle. Studies of P740 micelle formation and the disaggregating effects of another nucleophile (pyridine) are described. As the P750 micelles are nearly identical in size and optical spectra to the rod-shaped structures observed in chlorosomes, and the P865 micelles have optical properties very similar to the in vivo properties of the long-wavelength antenna of purple photosynthetic bacteria, we propose that features of the hydrated cylindrical micelles of these chlorophylls provide good models for antenna chlorophyll in photosynthetic bacteria. Images PMID:16593703

  19. Quasi-elastic neutron scattering studies of the slow dynamics of supercooled and glassy aspirin

    NASA Astrophysics Data System (ADS)

    Zhang, Yang; Tyagi, Madhusudan; Mamontov, Eugene; Chen, Sow-Hsin

    2012-02-01

    Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent β(Q) is independent of the wavevector transfer Q in the measured Q range and (ii) the structural relaxation time τ(Q) follows a power-law dependence on Q. Consequently, the Q-independent structural relaxation time τ0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of τ0 can be fitted with the mode-coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by Tokuyama in the measured temperature range. The calculated dynamic response function χT(Q, t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement langx2rang and the non-Gaussian parameter α2 extracted from the elastic scattering.

  20. Quasi-Elastic Neutron Scattering Studies of the Slow Dynamics of Supercooled and Glassy Aspirin

    SciTech Connect

    Zhang, Yang; Tyagi, M.; Mamontov, Eugene; Chen, Sow-hsin H

    2011-01-01

    Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 K down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent (Q) is independent of the wave vector transfer Q in the measured Q-range, and (ii) the structural relaxation time (Q) follows a power law dependence on Q. Consequently, the Q-independent structural relaxation time 0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of 0 can be fitted with the mode coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by M. Tokuyama in the measured temperature range. The calculated dynamic response function T(Q,t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows a direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement x2 and non-Gaussian parameter 2 extracted from the elastic scattering.

  1. Linking CO2 Sorption Performance to Polymer Morphology in Aminopolymer/Silica Composites through Neutron Scattering.

    PubMed

    Holewinski, Adam; Sakwa-Novak, Miles A; Jones, Christopher W

    2015-09-16

    Composites of poly(ethylenimine) (PEI) and mesoporous silica are effective, reversible adsorbents for CO2, both from flue gas and in direct air-capture applications. The morphology of the PEI within the silica can strongly impact the overall carbon capture efficiency and rate of saturation. Here, we directly probe the spatial distribution of the supported polymer through small-angle neutron scattering (SANS). Combined with textural characterization from physisorption analysis, the data indicate that PEI first forms a thin conformal coating on the pore walls, but all additional polymer aggregates into plug(s) that grow along the pore axis. This model is consistent with observed trends in amine-efficiency (CO2/N binding ratio) and pore size distributions, and points to a trade-off between achieving high chemical accessibility of the amine binding sites, which are inaccessible when they strongly interact with the silica, and high accessibility for mass transport, which can be hampered by diffusion through PEI plugs. We illustrate this design principle by demonstrating higher CO2 capacity and uptake rate for PEI supported in a hydrophobically modified silica, which exhibits repulsive interactions with the PEI, freeing up binding sites.

  2. Crystal electric field excitations in quasicrystal approximant TbCd6 studied by inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Das, Pinaki; Flint, R.; Kong, T.; Canfield, P. C.; Kreyssig, A.; Goldman, A. I.; de Boissieu, M.; Lory, P.-F.; Beutier, G.; Hiroto, T.

    All of the known quasicrystals with local moments exhibit frustration and spin glass-like behavior at low temperature. The onset of the spin freezing temperature is believed to be affected by the crystal electric field (CEF) splitting of the local moments. The quasicrystal approximant TbCd6 and its related icosahedral quasicrystal phase, i-Tb-Cd, form a set of model systems to explore how magnetism evolves from a conventional lattice (approximant phase) to an aperiodic quasicrystal. Though TbCd6 shows long-range antiferromagnetic ordering (TN = 24 K), only spin glass like behavior is observed in i-Tb-Cd with a spin freezing temperature of TF = 6 K. To investigate further, we have performed inelastic neutron scattering measurements on powder samples of TbCd6 and observed two distinct CEF excitations at low energies which points to a high degeneracy of the CEF levels related to the Tb surrounding with almost icosahedral symmetry. Work at Ames Laboratory was supported by the DOE, BES, Division of Materials Sciences & Engineering, under Contract No. DE-AC02-07CH11358. This research used resources at Institut Laue-Langevin, France.

  3. Influence of gramicidin on the dynamics of DMPC studied by incoherent elastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Wanderlingh, U.; D'Angelo, G.; Conti Nibali, V.; Gonzalez, M.; Crupi, C.; Mondelli, C.

    2008-03-01

    By using the fixed energy window method in incoherent elastic neutron scattering, molecular motions in the 150 ps timescale in highly oriented multilayers of 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine (DMPC) membranes in excess of water (D2O) have been studied as a function of temperature, in the range from 27 to 325 K. The same system in partially deuterated form and with the addition of a pore-forming peptide (gramicidin) has also been investigated. By proper orientation of the membrane plane with respect to the scattering wavevector Q, information on in plane and out of plane motions of lipid membranes have been derived. Two relevant dynamical transitions were observed at T = 297 K and at T = 270 K. The former is related to the structural main transition from gel to liquid phase of the phospholipid bilayer, while the latter is related to a transition of the aqueous solvent. The inclusion of gramicidin shifts the main transition down to 294 K and the second transition up to 276 K. In both cases the observed dynamical transitions show an enhanced mobility in the direction normal to the membrane plane.

  4. Small-Angle Neutron Scattering and Fluorescence Studies of Mixed Surfactants with Dodecyl Tails.

    PubMed

    Griffiths; Whatton; Abbott; Kwan; Pitt; Howe; King; Heenan

    1999-07-01

    The mixed micelles formed in solutions of the anionic surfactant sodium dodecylsulfate (SDS) and the nonionic surfactant dodecylmalono-bis-N-methylglucamide (DBNMG) were studied by surface tension, fluorescence, and small-angle neutron scattering. Measurements of the critical micelle concentration (CMC) by surface tension and fluorescence show that these two surfactants mix nonideally. The experimental values of the CMCs for surfactant mixtures for all compositions are less than the ideal prediction proposed by Clint (J. Chem. Soc. 71, 1327 (1975)). Regular solution theory (for example, Penfold et al., Langmuir 11, 2498 (1995)) can be used to calculate the composition of the micelle at the CMC. The micellar composition thus calculated differs significantly from that at higher total surfactant concentrations, the latter being much closer to the stoichiometric composition. The polarity of the micellar environment, as perceived by a solubilized fluorescence probe, is identical for both the single-component and the mixed micelles. The scattering data show that the mixed micelles are comparable in size to the pure nonionic micelle and slightly larger than the anionic micelle. Parallel studies with deuterated SDS showed no evidence of segregation or local ordering within the mixed micelle. The effective charge on the mixed micelle is determined by the amount of ionic surfactant within the micelle. Addition of 0.1 M NaCl to these systems has no effect on the CMC, micelle ellipticity, and aggregation number-a behavior very different from that observed for simple SDS solutions. Copyright 1999 Academic Press.

  5. Polymer Diffusion in Microgels with Upper Critical Solution Temperature as Studied by Incoherent Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Serrano Ruiz, D.; Alonso Cristobal, P.; Laurenti, M.; Rubio Retama, J.; Lopez-Cabarcos, E.

    2014-11-01

    Poly(acrylic-acrylamide) interpenetrated microgels present continuous phase transition from collapsed to swollen state around 42 °C. The upper critical solution temperature (UCST) of this polymeric system has prompted scientists to consider them candidates for its use in biological applications such as smart drug delivery devices since the swelling of the polymer matrix would permit the release of the drug previously entrapped within the microgels. In these systems the increment of the temperature can break inter-chain interactions, mainly hydrogen bonds, which reduce the elastic tension that stabilizes the microgel, favoring the polymer swelling. The microgel molecular dynamics at the UCST can be investigated using Incoherent Elastic (IENS) and Quasielastic Neutron Scattering (IQNS). From the analysis of the IQNS data we obtained that the diffusion coefficient of the polymer segments depends on the composition of the interpenetrated matrix. Thus, at room temperature, microgels with a polymer composition of 50% of each component present a diffusion coefficient 1·10-12 m2/s, while for the microgels formed by only one component the diffusion coefficient is 5.10-10 m2/s. This huge difference in the diffusion coefficient is conspicuously reduced when temperature increases, and we attribute this effect to the breaking of the inter-chain interaction. By means of FTIR-ATR analysis we have identified the groups that are involved in this phenomenon and we associate the breaking of the polyacrylic-polyacrylamide interactions with the swelling of the microgels.

  6. Fast Water Diffusion and Long-Term Polymer Reorganization during Nafion Membrane Hydration Evidenced by Time-Resolved Small-Angle Neutron Scattering.

    PubMed

    Fumagalli, M; Lyonnard, S; Prajapati, G; Berrod, Q; Porcar, L; Guillermo, A; Gebel, G

    2015-06-11

    We report a small-angle neutron scattering study of liquid water sorption in Nafion membranes. The swelling of hydrophilic domains was measured on the nanoscale by combining in situ time-resolved and long-term static experiments, yielding kinetic curves recorded over an unprecedented time scale, from hundreds of milliseconds to several years. At low water content, typically below 5 water molecules per ionic group, a limited subdiffusive regime was observed and ascribed to nanoconfinement and local interactions between charged species and water molecules. Further ultrafast and thermally activated swelling due to massive liquid water sorption was observed and analyzed by using Fick's equation. The extracted mutual water diffusion coefficients are in good agreement with pulsed field gradient NMR self-diffusion coefficient values, evidencing a water diffusion-driven process due to concentration gradients within the Nafion membrane. Finally, after completion of the ultrafast regime, the kinetic swelling curves exhibit a remarkable long-term behavior scaling as the logarithm of time, showing that the polymer membrane can continuously accommodate additional water molecules upon hydration stress. The present nanoscale kinetics results provide insights into the vapor-versus-liquid sorption mechanisms, the nanostructure of Nafion, and the role of polymer reorganization modes, highlighting that the membrane can never reach a steady state.

  7. Structural characterization of a polymer substituted fullerene (flagellene) by small angle neutron scattering

    SciTech Connect

    Affholter, K.A.; Bunick, G.J.; Wignall, G.D.; Desimone, J.M.; Hunt, M.O. Jr.; Menceloglu, Y.Z.; Samulski, E.T.

    1994-12-31

    Small-angle neutron scattering (SANS) can structurally characterize fullerenes in solvents with strong SANS contrast (e.g. CS{sub 2}). Deuterated solvents (e.g. toluene-d{sub 8}) have a high scattering length density (SLD), which is close to that of C{sub 60} and C{sub 70} moieties. Hence, there is virtually no SANS contrast with the solvent and these particles are practically ``invisible`` in such media. On the other hand, the negative scattering length of hydrogen means that the SLD of H{sup 1}-containing materials is much lower, so they have strong contrast with toluene-d{sub 8}. Thus, SANS makes it possible to study the size and shapes of modified buckyballs such as the polymer-substituted fullerenes, or flagellenes. These consist of C{sub 60} cores to which 1-4 polystryene chains (with a molecular weight, MW {approx_equal} 2000) are attached. The extrapolated cross section at zero angle of scatter [d{Sigma}/d{Omega}(0)] is a function of the number of pendant chains, so SANS can be used to assess the number of ``arms`` which are covalently attached to the fullerene ``sphere.`` Close agreement ({plus_minus}4%) between measured and calculated values of d{Sigma}/d{Omega}(0) along with independent estimates of the radius of gyration (R{sub g}) and second virial coefficient (A{sub 2}) for a calibration linear polystyrene sample serves as a cross check on the validity of this methodology.

  8. Scaling analysis of bio-molecular dynamics derived from elastic incoherent neutron scattering experiments

    SciTech Connect

    Doster, W.; Nakagawa, H.; Appavou, M. S.

    2013-07-28

    Numerous neutron scattering studies of bio-molecular dynamics employ a qualitative analysis of elastic scattering data and atomic mean square displacements. We provide a new quantitative approach showing that the intensity at zero energy exchange can be a rich source of information of bio-structural fluctuations on a pico- to nano-second time scale. Elastic intensity scans performed either as a function of the temperature (back-scattering) and/or by varying the instrumental resolution (time of flight spectroscopy) yield the activation parameters of molecular motions and the approximate structural correlation function in the time domain. The two methods are unified by a scaling function, which depends on the ratio of correlation time and instrumental resolution time. The elastic scattering concept is illustrated with a dynamic characterization of alanine-dipeptide, protein hydration water, and water-coupled protein motions of lysozyme, per-deuterated c-phycocyanin (CPC) and hydrated myoglobin. The complete elastic scattering function versus temperature, momentum exchange, and instrumental resolution is analyzed instead of focusing on a single cross-over temperature of mean square displacements at the apparent onset temperature of an-harmonic motions. Our method predicts the protein dynamical transition (PDT) at T{sub d} from the collective (α) structural relaxation rates of the solvation shell as input. By contrast, the secondary (β) relaxation enhances the amplitude of fast local motions in the vicinity of the glass temperature T{sub g}. The PDT is specified by step function in the elastic intensity leading from elastic to viscoelastic dynamic behavior at a transition temperature T{sub d}.

  9. Structure and properties of aqueous methylcellulose gels by small-angle neutron scattering.

    PubMed

    Chatterjee, Tirtha; Nakatani, Alan I; Adden, Roland; Brackhagen, Meinolf; Redwine, David; Shen, Hongwei; Li, Yongfu; Wilson, Tricia; Sammler, Robert L

    2012-10-01

    Cold, semidilute, aqueous solutions of methylcellulose (MC) are known to undergo thermoreversible gelation when warmed. This study focuses on two MC materials with much different gelation performance (gel temperature and hot gel modulus) even though they have similar metrics of their coarse-grained chemical structure (degree-of-methylether substitution and molecular weight distribution). Small-angle neutron scattering (SANS) experiments were conducted to probe the structure of the aqueous MC materials at pre- and postgel temperatures. One material (MC1, higher gel temperature) exhibited a single almost temperature-insensitive gel characteristic length scale (ζ(c) = 1090 ± 50 Å) at postgelation temperatures. This length scale is thought to be the gel blob size between network junctions. It also coincides with the length scale between entanglement sites measured with rheology studies at pregel temperatures. The other material (MC2, lower gel temperature) exhibited two distinct length scales at all temperatures. The larger length scale decreased as temperature increased. Its value (ζ(c1) = 1046 ± 19 Å) at the lowest pregel temperature was indistinguishable from that measured for MC1, and reached a limiting value (ζ(c1) = 450 ± 19 Å) at high temperature. The smaller length scale (ζ(c2) = 120 to 240 Å) increased slightly as temperature increased, but remained on the order of the chain persistence length (130 Å) measured at pregel temperatures. The smaller blob size (ζ(c1)) of MC2 suggests a higher bond energy or a stiffer connectivity between network junctions. Moreover, the number density of these blobs, at the same reduced temperature with respect to the gel temperature, is orders of magnitude higher for the MC2 gels. Presumably, the smaller gel length scale and higher number density lead to higher hot gel modulus for the low gel temperature material.

  10. Dynamics of Phenanthrenequinone on Carbon Nano-Onion Surfaces Probed by Quasielastic Neutron Scattering

    SciTech Connect

    Anjos, Daniela M; Mamontov, Eugene; Brown, Gilbert M; Overbury, Steven {Steve} H; Mavila Chathoth, Suresh

    2012-01-01

    We used quasielastic neutron scattering (QENS) to study the dynamics of phenanthrenequinone (PQ) on the surface of onion-like carbon (OLC), or so called carbon onions, as a function of surface coverage and temperature. For both the high- and low-coverage samples, we observed two diffusion processes; a faster process and nearly an order of magnitude slower process. On the high-coverage surface, the slow diffusion process is of long-range translational character, whereas the fast diffusion process is spatially localized on the length scale of ~ 4.7 . On the low-coverage surface, both diffusion processes are spatially localized; on the same length scale of ~ 4.7 for the fast diffusion and a somewhat larger length scale for the slow diffusion. Arrhenius temperature dependence is observed except for the long-range diffusion on the high-coverage surface. We attribute the fast diffusion process to the generic localized in-cage dynamics of PQ molecules, and the slow diffusion process to the long-range translational dynamics of PQ molecules, which, depending on the coverage, may be either spatially restricted, or long-range. On the low-coverage surface, uniform surface coverage is not attained, and the PQ molecules experience the effect of spatial constraints on their long-range translational dynamics. Unexpectedly, the dynamics of PQ molecules on OLC as a function of temperature and surface coverage bears qualitative resemblance to the dynamics of water molecules on oxide surfaces, including practically temperature-independent residence times for the low-coverage surface. The dynamics features that we observed may be universal across different classes of surface adsorbates.

  11. Probing the conformation of FhaC with small-angle neutron scattering and molecular modeling.

    PubMed

    Gabel, Frank; Lensink, Marc F; Clantin, Bernard; Jacob-Dubuisson, Françoise; Villeret, Vincent; Ebel, Christine

    2014-07-01

    Probing the solution structure of membrane proteins represents a formidable challenge, particularly when using small-angle scattering. Detergent molecules often present residual scattering contributions even at their match point in small-angle neutron scattering (SANS) measurements. Here, we studied the conformation of FhaC, the outer-membrane, β-barrel transporter of the Bordetella pertussis filamentous hemagglutinin adhesin. SANS measurements were performed on homogeneous solutions of FhaC solubilized in n-octyl-d17-βD-glucoside and on a variant devoid of the α helix H1, which critically obstructs the FhaC pore, in two solvent conditions corresponding to the match points of the protein and the detergent, respectively. Protein-bound detergent amounted to 142 ± 10 mol/mol as determined by analytical ultracentrifugation. By using molecular modeling and starting from three distinct conformations of FhaC and its variant embedded in lipid bilayers, we generated ensembles of protein-detergent arrangement models with 120-160 detergent molecules. The scattered curves were back-calculated for each model and compared with experimental data. Good fits were obtained for relatively compact, connected detergent belts, which occasionally displayed small detergent-free patches on the outer surface of the β barrel. The combination of SANS and modeling clearly enabled us to infer the solution structure of FhaC, with H1 inside the pore as in the crystal structure. We believe that our strategy of combining explicit atomic detergent modeling with SANS measurements has significant potential for structural studies of other detergent-solubilized membrane proteins. PMID:24988353

  12. Parameterization of structures in HE composites using surrogate materials: A small angle neutron scattering investigation

    SciTech Connect

    Mang, J.T.; Hjelm, R.P.; Skidmore, C.B.; Howe, P.M.

    1996-07-01

    High explosive materials used in the nuclear stockpile are composites of crystalline high explosives (HE) with binder materials, such as Estane. In such materials, there are naturally occurring density fluctuations (defects) due to cracks, internal (in the HE) and external (in the binder) voids and other artifacts of preparation. Changes in such defects due to material aging can affect the response of explosives due to shock, impact and thermal loading. Modeling efforts are attempting to provide quantitative descriptions of explosive response from the lowest ignition thresholds to the development of full blown detonations and explosions, however, adequate descriptions of these processes require accurate measurements of a number of structural parameters of the HE composite. Since different defects are believed to affect explosive sensitivity in different ways it is necessary to quantitatively differentiate between defect types. The authors report here preliminary results of SANS measurements on surrogates for HE materials. The objective of these measurements was to develop methodologies using SANS techniques to parameterize internal void size distributions in a surrogate material, sugar, to simulate an HE used in the stockpile, HMX. Sugar is a natural choice as a surrogate material, as it has the same crystal structure, has similar intragranular voids and has similar mechanical properties as HMX. It is used extensively as a mock material for explosives. Samples were used with two void size distributions: one with a sufficiently small mean particle size that only small occluded voids are present in significant concentrations, and one where the void sizes could be larger. By using methods in small-angle neutron scattering, they were able to isolate the scattering arising from particle-liquid interfaces and internal voids.

  13. Accurate description of aqueous carbonate ions: an effective polarization model verified by neutron scattering.

    PubMed

    Mason, Philip E; Wernersson, Erik; Jungwirth, Pavel

    2012-07-19

    The carbonate ion plays a central role in the biochemical formation of the shells of aquatic life, which is an important path for carbon dioxide sequestration. Given the vital role of carbonate in this and other contexts, it is imperative to develop accurate models for such a high charge density ion. As a divalent ion, carbonate has a strong polarizing effect on surrounding water molecules. This raises the question whether it is possible to describe accurately such systems without including polarization. It has recently been suggested the lack of electronic polarization in nonpolarizable water models can be effectively compensated by introducing an electronic dielectric continuum, which is with respect to the forces between atoms equivalent to rescaling the ionic charges. Given how widely nonpolarizable models are used to model electrolyte solutions, establishing the experimental validity of this suggestion is imperative. Here, we examine a stringent test for such models: a comparison of the difference of the neutron scattering structure factors of K2CO3 vs KNO3 solutions and that predicted by molecular dynamics simulations for various models of the same systems. We compare standard nonpolarizable simulations in SPC/E water to analogous simulations with effective ion charges, as well as simulations in explicitly polarizable POL3 water (which, however, has only about half the experimental polarizability). It is found that the simulation with rescaled charges is in a very good agreement with the experimental data, which is significantly better than for the nonpolarizable simulation and even better than for the explicitly polarizable POL3 model.

  14. Probing the Conformation of FhaC with Small-Angle Neutron Scattering and Molecular Modeling

    PubMed Central

    Gabel, Frank; Lensink, Marc F.; Clantin, Bernard; Jacob-Dubuisson, Françoise; Villeret, Vincent; Ebel, Christine

    2014-01-01

    Probing the solution structure of membrane proteins represents a formidable challenge, particularly when using small-angle scattering. Detergent molecules often present residual scattering contributions even at their match point in small-angle neutron scattering (SANS) measurements. Here, we studied the conformation of FhaC, the outer-membrane, β-barrel transporter of the Bordetella pertussis filamentous hemagglutinin adhesin. SANS measurements were performed on homogeneous solutions of FhaC solubilized in n-octyl-d17-βD-glucoside and on a variant devoid of the α helix H1, which critically obstructs the FhaC pore, in two solvent conditions corresponding to the match points of the protein and the detergent, respectively. Protein-bound detergent amounted to 142 ± 10 mol/mol as determined by analytical ultracentrifugation. By using molecular modeling and starting from three distinct conformations of FhaC and its variant embedded in lipid bilayers, we generated ensembles of protein-detergent arrangement models with 120–160 detergent molecules. The scattered curves were back-calculated for each model and compared with experimental data. Good fits were obtained for relatively compact, connected detergent belts, which occasionally displayed small detergent-free patches on the outer surface of the β barrel. The combination of SANS and modeling clearly enabled us to infer the solution structure of FhaC, with H1 inside the pore as in the crystal structure. We believe that our strategy of combining explicit atomic detergent modeling with SANS measurements has significant potential for structural studies of other detergent-solubilized membrane proteins. PMID:24988353

  15. Quasielastic neutron scattering study of hydrogen motions in an aqueous poly(vinyl methyl ether) solution

    NASA Astrophysics Data System (ADS)

    Capponi, S.; Arbe, A.; Cerveny, S.; Busselez, R.; Frick, B.; Embs, J. P.; Colmenero, J.

    2011-05-01

    We present a quasielastic neutron scattering (QENS) investigation of the component dynamics in an aqueous Poly(vinyl methyl ether) (PVME) solution (30% water content in weight). In the glassy state, an important shift in the Boson peak of PVME is found upon hydration. At higher temperatures, the diffusive-like motions of the components take place with very different characteristic times, revealing a strong dynamic asymmetry that increases with decreasing T. For both components, we observe stretching of the scattering functions with respect to those in the bulk and non-Gaussian behavior in the whole momentum transfer range investigated. To explain these observations we invoke a distribution of mobilities for both components, probably originated from structural heterogeneities. The diffusive-like motion of PVME in solution takes place faster and apparently in a more continuous way than in bulk. We find that the T-dependence of the characteristic relaxation time of water changes at T ≲ 225 K, near the temperature where a crossover from a low temperature Arrhenius to a high temperature cooperative behavior has been observed by broadband dielectric spectroscopy (BDS) [S. Cerveny, J. Colmenero and A. Alegría, Macromolecules, 38, 7056 (2005), 10.1021/ma050811t]. This observation might be a signature of the onset of confined dynamics of water due to the freezing of the PVME dynamics, that has been selectively followed by these QENS experiments. On the other hand, revisiting the BDS results on this system we could identify an additional "fast" process that can be attributed to water motions coupled with PVME local relaxations that could strongly affect the QENS results. Both kinds of interpretations, confinement effects due to the increasing dynamic asymmetry and influence of localized motions, could provide alternative scenarios to the invoked "strong-to-fragile" transition.

  16. Dynamical Behavior of Human α-Synuclein Studied by Quasielastic Neutron Scattering

    PubMed Central

    Fujiwara, Satoru; Araki, Katsuya; Matsuo, Tatsuhito; Yagi, Hisashi; Yamada, Takeshi; Shibata, Kaoru; Mochizuki, Hideki

    2016-01-01

    α-synuclein (αSyn) is a protein consisting of 140 amino acid residues and is abundant in the presynaptic nerve terminals in the brain. Although its precise function is unknown, the filamentous aggregates (amyloid fibrils) of αSyn have been shown to be involved in the pathogenesis of Parkinson's disease, which is a progressive neurodegenerative disorder. To understand the pathogenesis mechanism of this disease, the mechanism of the amyloid fibril formation of αSyn must be elucidated. Purified αSyn from bacterial expression is monomeric but intrinsically disordered in solution and forms amyloid fibrils under various conditions. As a first step toward elucidating the mechanism of the fibril formation of αSyn, we investigated dynamical behavior of the purified αSyn in the monomeric state and the fibril state using quasielastic neutron scattering (QENS). We prepared the solution sample of 9.5 mg/ml purified αSyn, and that of 46 mg/ml αSyn in the fibril state, both at pD 7.4 in D2O. The QENS experiments on these samples were performed using the near-backscattering spectrometer, BL02 (DNA), at the Materials and Life Science Facility at the Japan Accelerator Research Complex, Japan. Analysis of the QENS spectra obtained shows that diffusive global motions are observed in the monomeric state but largely suppressed in the fibril state. However, the amplitude of the side chain motion is shown to be larger in the fibril state than in the monomeric state. This implies that significant solvent space exists within the fibrils, which is attributed to the αSyn molecules within the fibrils having a distribution of conformations. The larger amplitude of the side chain motion in the fibril state than in the monomeric state implies that the fibril state is entropically favorable. PMID:27097022

  17. Scaling analysis of bio-molecular dynamics derived from elastic incoherent neutron scattering experiments

    NASA Astrophysics Data System (ADS)

    Doster, W.; Nakagawa, H.; Appavou, M. S.

    2013-07-01

    Numerous neutron scattering studies of bio-molecular dynamics employ a qualitative analysis of elastic scattering data and atomic mean square displacements. We provide a new quantitative approach showing that the intensity at zero energy exchange can be a rich source of information of bio-structural fluctuations on a pico- to nano-second time scale. Elastic intensity scans performed either as a function of the temperature (back-scattering) and/or by varying the instrumental resolution (time of flight spectroscopy) yield the activation parameters of molecular motions and the approximate structural correlation function in the time domain. The two methods are unified by a scaling function, which depends on the ratio of correlation time and instrumental resolution time. The elastic scattering concept is illustrated with a dynamic characterization of alanine-dipeptide, protein hydration water, and water-coupled protein motions of lysozyme, per-deuterated c-phycocyanin (CPC) and hydrated myoglobin. The complete elastic scattering function versus temperature, momentum exchange, and instrumental resolution is analyzed instead of focusing on a single cross-over temperature of mean square displacements at the apparent onset temperature of an-harmonic motions. Our method predicts the protein dynamical transition (PDT) at Td from the collective (α) structural relaxation rates of the solvation shell as input. By contrast, the secondary (β) relaxation enhances the amplitude of fast local motions in the vicinity of the glass temperature Tg. The PDT is specified by step function in the elastic intensity leading from elastic to viscoelastic dynamic behavior at a transition temperature Td.

  18. Characterization of Sol-gel Encapsulated Proteins using Small-angle Neutron Scattering

    SciTech Connect

    Luo, Guangming; Zhang, Qiu; Del Castillo, Alexis Rae; Urban, Volker S; O'Neill, Hugh Michael

    2009-01-01

    Entrapment of biomolecules in silica-derived sol-gels has grown into a vibrant area of research since it was originally demonstrated. However, accessing the consequences of entrapment on biomolecules and the gel structure remains a major challenge in characterizing these biohybrid materials. We present the first demonstration that it is possible with small-angle neutron scattering (SANS) to study the conformation of dilute proteins that are entrapped in transparent and dense sol-gels. Using deuterium-labeled green fluorescent protein (GFP) and SANS with contrast variation, we demonstrate that the scattering signatures of the sol-gel and the protein can be separated. Analysis of the scattering curves of the sol-gels using a mass-fractal model shows that the size of the colloidal silica particles and the fractal dimensions of the gels were similar in the absence and presence of protein, demonstrating that GFP did not influence the reaction pathway for the formation of the gel. The major structural difference in the gels was that the pore size was increased 2-fold in the presence of the protein. At the contrast match point for silica, the scattering signal from GFP inside the gel became distinguishable over a wide q range. Simulated scattering curves representing a monomer, end-to-end dimer, and parallel dimer of the protein were calculated and compared to the experimental data. Our results show that the most likely structure of GFP is that of an end-to-end dimer. This approach can be readily applied and holds great potential for the structural characterization of complex biohybrid and other materials.

  19. Precision neutron interferometric measurement of the n- 3He coherent neutron scattering length

    NASA Astrophysics Data System (ADS)

    Huffman, P. R.; Jacobson, D. L.; Schoen, K.; Arif, M.; Black, T. C.; Snow, W. M.; Werner, S. A.

    2004-07-01

    A measurement of the n- 3He coherent scattering length using neutron interferometry is reported. The result, bc =(5.8572±0.0072) fm , improves the measured precision of any single measurement of bc by a factor of eight; the previous world average, bc =(5.74±0.04) fm , now becomes bc =(5.853±0.007) fm . Measurements of the n-p , n-d , and n- 3He coherent scattering lengths have now been performed using the same technique, thus allowing one to extract the scattering length ratios: parameters that minimize systematic errors. We obtain values of bn 3He / bnp =(-1.5668±0.0021) and bnd / bnp =(-1.7828±0.0014) . Using the new world average value of bc and recent high-precision spin-dependent scattering length data also determined by neutron optical techniques, we extract new values for the bound singlet and triple scattering lengths of b0 =(9.949±0.027) fm and b1 =(4.488±0.017) fm for the n- 3He system. The free nuclear singlet and triplet scattering lengths are a0 =(7.456±0.020) fm and a1 =(3.363±0.013) fm . The coherent scattering cross section is σc =(4.305±0.007) b and the total scattering cross section is σs =(5.837±0.014) b . Comparisons of a0 and a1 to the only existing high-precision theoretical predictions for the n- 3He system, calculated using a resonating group technique with nucleon-nucleon potentials incorporating three-nucleon forces, have been performed. Neutron scattering length measurements in few-body systems are now sensitive enough to probe small effects not yet adequately treated in present theoretical models.

  20. Small Angle Neutron-Scattering Studies of the Core Structure of Intact Neurosecretory Vesicles.

    NASA Astrophysics Data System (ADS)

    Krueger, Susan Takacs

    Small angle neutron scattering (SANS) was used to study the state of the dense cores within intact neurosecretory vesicles. These vesicles transport the neurophysin proteins, along with their associated hormones, oxytocin or vasopressin, from the posterior pituitary gland to the bloodstream, where the entire vesicle contents are released. Knowledge of the vesicle core structure is important in developing an understanding of this release mechanism. Since the core constituents exist in a dense state at concentrations which cannot be reproduced (in solution) in the laboratory, a new method was developed to determine the core structure from SANS experiments performed on intact neurosecretory vesicles. These studies were complemented by biochemical assays performed to determine the role, if any, played by phospholipids in the interactions between the core constituents. H_2O/D_2 O ratio in the solvent can be adjusted, using the method of contrast variation, such that the scattering due to the vesicle membranes is minimized, thus emphasizing the scattering originating from the cores. The applicability of this method for examining the interior of biological vesicles was tested by performing an initial study on human red blood cells, which are similar in structure to other biological vesicles. Changes in intermolecular hemoglobin interactions, occurring when the ionic strength of the solvent was varied or when the cells were deoxygenated, were examined. The results agreed with those expected for dense protein solutions, indicating that the method developed was suitable for the study of hemoglobin within the cells. Similar SANS studies were then performed on intact neurosecretory vesicles. The experimental results were inconsistent with model calculations which assumed that the cores consisted of small, densely-packed particles or large, globular aggregates. Although a unique model could not be determined, the data suggest that the core constituents form long aggregates of

  1. Magnon-induced long-range correlations and their neutron-scattering signature in quantum magnets

    NASA Astrophysics Data System (ADS)

    Bharadwaj, S.; Belitz, D.; Kirkpatrick, T. R.

    2016-10-01

    We consider the coupling of the magnetic Goldstone modes, or magnons, in both quantum ferromagnets and antiferromagnets to the longitudinal order-parameter fluctuations and the resulting nonanalytic behavior of the longitudinal susceptibility. In classical magnets it is well known that long-range correlations induced by the magnons lead to a singular wave-number dependence of the form 1 /k4 -d in all dimensions 2 neutron scattering. For both ferromagnets and antiferromagnets there is a logarithmic singularity at the magnon frequency with a prefactor that vanishes as T →0 . In addition, in the antiferromagnetic case there is a nonzero contribution at T =0 that is missing for ferromagnets. Magnon damping due to quenched disorder restores the expected scaling behavior of the longitudinal susceptibility in the ferromagnetic case; it scales as kd -2 if the order parameter is not conserved (magnetic disorder), or as kd if it is (nonmagnetic disorder). Detailed predictions are made for both two- and three-dimensional systems at both T =0 and in the limit of low temperatures, and the physics behind the various nonanalytic behaviors is discussed.

  2. Studies of parity and time reversal symmetries in neutron scattering from165Ho

    NASA Astrophysics Data System (ADS)

    Haase, D. G.; Gould, C. R.; Koster, J. E.; Roberson, N. R.; Seagondollar, L. W.; Soderstrum, J. P.; Schneider, M. B.; Zhu, X.

    1988-12-01

    We describe searches for parity and time reversal violations in the scattering of polarized neutrons from polarized and aligned165Ho targets. We have completed a search with 7.1 and 11.0 MeV neutrons for PoddTodd terms in the elastic scattering forward amplitude of the form s. ( I×K), where s is the neutron spin, I is the target spin and k is the neutron momentum vector. The target was a single crystal of holmium, polarized horizontally along its b axis by a 1 Tesla magnetic field. The neutrons were polarized vertically. Differences in the neutron transmission were measured for neutrons with spins parallel (antiparallel) to I×k. The P,T violating analyzing powers were found to be consistent with zero at the few 10-3 level: ρP,T(7.1 MeV)=-0.88 (±2.02) x 10-3, ρP,T(11.0 MeV)=-0.4 (±2.88) x 10-3. We have also attempted to find enhancements with MeV neutrons in P-violation due to the term s k. We are preparing an aligned target cryostat for investigations of PevenTodd terms {bd(Ik)(I×k)s} in neutron scattering. The target will be a single crystal cylinder of165Ho cooled to 100 mK in a bath of liquid helium and rotated by a shaft from a room temperature stepping motor. The cylinder will be oriented vertically and the alignment ( c) axis oriented horizontally. Warming or rotation of the sample allows one to separate effects that mimic the sought-after time reversal violating term.

  3. Methyl group dynamics in glassy, polycrystalline, and liquid coenzyme Q10 studied by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Smuda, Christoph; Busch, Sebastian; Wagner, Bernd; Unruh, Tobias

    2008-08-01

    The methyl group rotation of coenzyme Q10 confined in nanosized droplets was studied using quasielastic neutron scattering (QENS). Q10 as an oligoisoprene derivative with ten isoprene units can easily be supercooled in nanodroplets. Fixed window scans and QENS spectra at several temperatures of glassy Q10 were recorded to study the methyl group rotation which can be described by a logarithmic Gaussian distribution of hopping rates for temperatures below the glass transition temperature (Tg~200 K). A mean activation energy of 4.8 kJ/mol with a distribution width of 2.1 kJ/mol was obtained from the evaluation of the QENS spectra. A corresponding analysis of a fixed window scan yielded an average activation energy of 5.1 kJ/mol with a distribution width of 1.8 kJ/mol. The results are compared and discussed with those of chain deuterated polyisoprene-d5. For polycrystalline Q10, the QENS spectra could be described by the same model yielding a similar average activation energy as found for glassy Q10. However, no temperature dependence of the distribution width was observed. Based on the performed low-temperature measurements, the correlation times for the methyl group rotation were extrapolated to temperatures of liquid Q10. The complex dynamics of liquid Q10 could be described by a model yielding an apparent diffusion coefficient, the jump rate of the methyl groups, as well as an overall molecular rotational diffusion coefficient. The correlation times of the methyl group rotation in liquid Q10 at a given temperature T0 coincide with values determined in the glassy phase and extrapolated to T0.

  4. a Quasielastic Neutron Scattering Study of Water Diffusion in Frog Muscle.

    NASA Astrophysics Data System (ADS)

    Heidorn, Douglas Bruce

    The microscopic structure and dynamics of cytoplasmic water in the cells of organs and tissues are not well-understood. Much work has been done using various experimental techniques to study the properties of water in living systems, yet there is no generally accepted model describing the interaction of water with cellular constituents. Quasi-elastic neutron scattering (QNS) is a technique capable of a spatial resolution of 1-10 (ANGSTROM) and a frequency resolution of 10('9) to 10('13) sec('-1) which is suitable for the study of the diffusive motion of water in biological systems. A monochromatic beam of 0.95 THz neutrons was used to obtain QNS spectra within an energy window of (+OR -)0.2 THz for momentum transfer values in the ranges of 0.5 (ANGSTROM)('-1) to 1.9 (ANGSTROM)('-1). We have obtained QNS spectra for water in sartorius and gracilis major muscles of green leopard frogs (Rana pipiens pipiens) at 30(DEGREES)C and comparison spectra for a .15 molar solution of KCl at 3(DEGREES)C. The spectra were interpreted with a jump-diffusion model for translational water motion in both systems and a bound-free model for water in the muscle. The measured diffusion parameters of these two systems indicate that the water motion is more restricted in the frog muscle than in the aqueous KCl solution. We estimate the bound fraction of water in muscle to be 15.0 (+OR-) 4.1%. Our results for the bound water fraction in muscle and diffusion coefficients and correlation times of water in muscle and in a .15 m KCl solution agree well with the QNS and NMR results of others.

  5. Dynamical Behavior of Human α-Synuclein Studied by Quasielastic Neutron Scattering.

    PubMed

    Fujiwara, Satoru; Araki, Katsuya; Matsuo, Tatsuhito; Yagi, Hisashi; Yamada, Takeshi; Shibata, Kaoru; Mochizuki, Hideki

    2016-01-01

    α-synuclein (αSyn) is a protein consisting of 140 amino acid residues and is abundant in the presynaptic nerve terminals in the brain. Although its precise function is unknown, the filamentous aggregates (amyloid fibrils) of αSyn have been shown to be involved in the pathogenesis of Parkinson's disease, which is a progressive neurodegenerative disorder. To understand the pathogenesis mechanism of this disease, the mechanism of the amyloid fibril formation of αSyn must be elucidated. Purified αSyn from bacterial expression is monomeric but intrinsically disordered in solution and forms amyloid fibrils under various conditions. As a first step toward elucidating the mechanism of the fibril formation of αSyn, we investigated dynamical behavior of the purified αSyn in the monomeric state and the fibril state using quasielastic neutron scattering (QENS). We prepared the solution sample of 9.5 mg/ml purified αSyn, and that of 46 mg/ml αSyn in the fibril state, both at pD 7.4 in D2O. The QENS experiments on these samples were performed using the near-backscattering spectrometer, BL02 (DNA), at the Materials and Life Science Facility at the Japan Accelerator Research Complex, Japan. Analysis of the QENS spectra obtained shows that diffusive global motions are observed in the monomeric state but largely suppressed in the fibril state. However, the amplitude of the side chain motion is shown to be larger in the fibril state than in the monomeric state. This implies that significant solvent space exists within the fibrils, which is attributed to the αSyn molecules within the fibrils having a distribution of conformations. The larger amplitude of the side chain motion in the fibril state than in the monomeric state implies that the fibril state is entropically favorable.

  6. The performance of neutron spectrometers AR a long-pulse spallation source

    SciTech Connect

    Pynn, R.; Daemen, L.L.

    1995-12-01

    At a recent workshop at Lawrence Berkeley National Laboratory members of the international neutron scattering community discussed the performance to be anticipated from neutron scattering instruments installed at a 1 MW long-pulse spallation source (LPSS). Although the report of this workshop is long, its principal conclusions can be easily summarised and almost as easily understood. This article presents such a synthesis for a 60 Hz LPSS with 1 msec proton pulses. We discuss some of the limitations of the workshop conclusions and suggest a simple analysis of the performance differences that might be expected between short- and long-pulse sources both of which exploit coupled moderators.

  7. The frustrated fcc antiferromagnet Ba2 YOsO6: Structural characterization, magnetic properties and neutron scattering studies

    DOE PAGES

    Kermarrec, E.; Marjerrison, Casey A.; Thompson, C. M.; Maharaj, Dalini D.; Levin, K.; Kroeker, S.; Granroth, Garrett E.; Flacau, Roxana; Yamani, Zahra; Greedan, John E.; et al

    2015-02-26

    Here we report the crystal structure, magnetization, and neutron scattering measurements on the double perovskite Ba2 YOsO6. The Fmmore » $$\\bar{3}$$m space group is found both at 290 K and 3.5 K with cell constants a0=8.3541(4) Å and 8.3435(4) Å, respectively. Os5+ (5d3) ions occupy a nondistorted, geometrically frustrated face-centered-cubic (fcc) lattice. A Curie-Weiss temperature θ ~₋700 K suggests the presence of a large antiferromagnetic interaction and a high degree of magnetic frustration. A magnetic transition to long-range antiferromagnetic order, consistent with a type-I fcc state below TN~69 K, is revealed by magnetization, Fisher heat capacity, and elastic neutron scattering, with an ordered moment of 1.65(6) μB on Os5+. The ordered moment is much reduced from either the expected spin-only value of ~3 μB or the value appropriate to 4d3 Ru5+ in isostructural Ba2 YRuO6 of 2.2(1) μB, suggesting a role for spin-orbit coupling (SOC). Triple-axis neutron scattering measurements of the order parameter suggest an additional first-order transition at T=67.45 K, and the existence of a second-ordered state. We find time-of-flight inelastic neutron results reveal a large spin gap Δ~17 meV, unexpected for an orbitally quenched, d3 electronic configuration. In conclusion, we discuss this in the context of the ~5 meV spin gap observed in the related Ru5+,4d3 cubic double perovskite Ba2YRuO6, and attribute the ~3 times larger gap to stronger SOC present in this heavier, 5d, osmate system.« less

  8. Frustrated fcc antiferromagnet Ba2YOsO6 : Structural characterization, magnetic properties, and neutron scattering studies

    NASA Astrophysics Data System (ADS)

    Kermarrec, E.; Marjerrison, C. A.; Thompson, C. M.; Maharaj, D. D.; Levin, K.; Kroeker, S.; Granroth, G. E.; Flacau, R.; Yamani, Z.; Greedan, J. E.; Gaulin, B. D.

    2015-02-01

    We report the crystal structure, magnetization, and neutron scattering measurements on the double perovskite Ba2YOsO6 . The F m 3 ¯m space group is found both at 290 K and 3.5 K with cell constants a0=8.3541 (4 ) Å and 8.3435 (4 ) Å, respectively. Os5 + (5 d3 ) ions occupy a nondistorted, geometrically frustrated face-centered-cubic (fcc) lattice. A Curie-Weiss temperature θ ˜-700 K suggests the presence of a large antiferromagnetic interaction and a high degree of magnetic frustration. A magnetic transition to long-range antiferromagnetic order, consistent with a type-I fcc state below TN˜69 K, is revealed by magnetization, Fisher heat capacity, and elastic neutron scattering, with an ordered moment of 1.65(6) μB on Os5 +. The ordered moment is much reduced from either the expected spin-only value of ˜3 μB or the value appropriate to 4 d3 Ru5 + in isostructural Ba2YRuO6 of 2.2(1) μB, suggesting a role for spin-orbit coupling (SOC). Triple-axis neutron scattering measurements of the order parameter suggest an additional first-order transition at T =67.45 K, and the existence of a second-ordered state. Time-of-flight inelastic neutron results reveal a large spin gap Δ ˜17 meV, unexpected for an orbitally quenched, d3 electronic configuration. We discuss this in the context of the ˜5 meV spin gap observed in the related Ru5 +,4 d3 cubic double perovskite Ba2YRuO6 , and attribute the ˜3 times larger gap to stronger SOC present in this heavier, 5 d , osmate system.

  9. Pronounced microheterogeneity in a sorbitol-water mixture observed through variable temperature neutron scattering.

    PubMed

    Chou, Shin G; Soper, Alan K; Khodadadi, Sheila; Curtis, Joseph E; Krueger, Susan; Cicerone, Marcus T; Fitch, Andrew N; Shalaev, Evgenyi Y

    2012-04-19

    In this study, the structure of concentrated d-sorbitol-water mixtures is studied by wide- and small-angle neutron scattering (WANS and SANS) as a function of temperature. The mixtures are prepared using both deuterated and regular sorbitol and water at a molar fraction of sorbitol of 0.19 (equivalent to 70% by weight of regular sorbitol in water). Retention of an amorphous structure (i.e., absence of crystallinity) is confirmed for this system over the entire temperature range, 100-298 K. The glass transition temperature, Tg, is found from differential scanning calorimetry to be approximately 200 K. WANS data are analyzed using empirical potential structure refinement, to obtain the site-site radial distribution functions (RDFs) and coordination numbers. This analysis reveals the presence of nanoscaled water clusters surrounded by (and interacting with) sorbitol molecules. The water clusters appear more structured compared to bulk water and, especially at the lowest temperatures, resemble the structure of low-density amorphous ice (LDA). Upon cooling to 100 K the peaks in the water RDFs become markedly sharper, with increased coordination number, indicating enhanced local (nanometer-scale) ordering, with changes taking place both above and well below the Tg. On the mesoscopic (submicrometer) scale, although there are no changes between 298 and 213 K, cooling the sample to 100 K results in a significant increase in the SANS signal, which is indicative of pronounced inhomogeneities. This increase in the scattering is partly reversed during heating, although some hysteresis is observed. Furthermore, a power law analysis of the SANS data indicates the existence of domains with well-defined interfaces on the submicrometer length scale, probably as a result of the appearance and growth of microscopic voids in the glassy matrix. Because of the unusual combination of small and wide scattering data used here, the present results provide new physical insight into the

  10. Structural properties of end-linked polymer networks: Monte Carlo simulation and neutron scattering studies

    NASA Astrophysics Data System (ADS)

    Gilra, Nisha

    2000-12-01

    In this work, computational and experimental approaches were taken to elucidate the structural behavior of end- linked polymer networks. Monte Carlo simulations with the bond fluctuation model were used to study the formation and structure of 10-, 20-, and 50-mer networks cured with various ratios of cross-link sites to chain ends, r. The simulations confirmed experimental results that optimum r values for structural properties are found at non- stoichiometric ratios, increase with increasing precursor polymer chain length, and increase with side reaction. The same structural properties were determined for 50-mer networks formed in the presence of a series of concentrations of 50-mer unreactive linear chain diluent. A slight maximum in the fraction of elastic material was observed at a small degree of dilution and was explained in terms of entanglement effects. The conformational behavior of a small fraction of 50-mer linear probe chains was studied in various polymer network mesh sizes, where mesh size is the number of monomers between cross- links. The radius of gyration, R g, of the probe chains decreased by less than 6% for all mesh sizes studied. Uniaxial network deformation was studied using constant pressure simulations. A new methodology to perform volume change moves was developed. The equation of state of 10- mer athermal network system was determined and found to be similar to the corresponding athermal linear polymer equation of state at high volume fractions, but approached a region of negative pressures at low volume fractions. The chain segment orientational correlation was determined for probe free chains trapped in isotropic and deformed networks. Increased correlation was observed at small distances, whereas no orientational preference was evident at larger distances. The study of probe free chains trapped in polymer networks was also performed using small-angle neutron scattering. The conformational behavior of 70K poly(dimethylsiloxane) (PDMS

  11. Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations.

    PubMed

    Qvist, Johan; Schober, Helmut; Halle, Bertil

    2011-04-14

    One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic slowing down of structural dynamics is reminiscent of the, equally poorly understood, generic behavior of liquids near the glass transition temperature. By probing single-molecule dynamics on a wide range of time and length scales, quasielastic neutron scattering (QENS) can potentially reveal the mechanistic details of water's structural dynamics, but because of interpretational ambiguities this potential has not been fully realized. To resolve these issues, we present here an extensive set of high-quality QENS data from water in the range 253-293 K and a corresponding set of molecular dynamics (MD) simulations to facilitate and validate the interpretation. Using a model-free approach, we analyze the QENS data in terms of two motional components. Based on the dynamical clustering observed in MD trajectories, we identify these components with two distinct types of structural dynamics: picosecond local (L) structural fluctuations within dynamical basins and slower interbasin jumps (J). The Q-dependence of the dominant QENS component, associated with J dynamics, can be quantitatively rationalized with a continuous-time random walk (CTRW) model with an apparent jump length that depends on low-order moments of the jump length and waiting time distributions. Using a simple coarse-graining algorithm to quantitatively identify dynamical basins, we map the newtonian MD trajectory on a CTRW trajectory, from which the jump length and waiting time distributions are computed. The jump length distribution is gaussian and the rms jump length increases from 1.5 to 1.9 Å as the temperature increases from 253 to 293 K. The rms basin radius increases from 0.71 to 0.75 Å over the same range. The

  12. Dynamics of a globular protein and its hydration water studied by neutron scattering and MD simulations

    DOE PAGES

    Chen, Sow-Hsin; Lagi, Marco; Chu, Xiang-qiang; Zhang, Yang; Kim, Chansoo; Faraone, Antonio; Fratini, Emiliano; Baglioni, Piero

    2010-01-01

    This review article describes our neutron scattering experiments made in the past four years for the understanding of the single-particle (hydrogen atom) dynamics of a protein and its hydration water and the strong coupling between them. We found that the key to this strong coupling is the existence of a fragile-to-strong dynamic crossover (FSC) phenomenon occurring at around T L = 225±5 K in the hydration water. On lowering of the temperature toward FSC, the structure of hydration water makes a transition from predominantly the high density form (HDL), a more fluid state, to predominantly the low density formmore » (LDL), a less fluid state, derived from the existence of a liquid–liquid critical point at an elevated pressure. We show experimentally that this sudden switch in the mobility of hydration water on Lysozyme, B-DNA and RNA triggers the dynamic transition, at a temperature T D = 220 K, for these biopolymers. In the glassy state, below T D , the biopolymers lose their vital conformational flexibility resulting in a substantial diminishing of their biological functions. We also performed molecular dynamics (MD) simulations on a realistic model of hydrated lysozyme powder, which confirms the existence of the FSC and the hydration level dependence of the FSC temperature. Furthermore, we show a striking feature in the short time relaxation ( β -relaxation) of protein dynamics, which is the logarithmic decay spanning 3 decades (from ps to ns). The long time α -relaxation shows instead a diffusive behavior, which supports the liquid-like motions of protein constituents. We then discuss our recent high-resolution X-ray inelastic scattering studies of globular proteins, Lysozyme and Bovine Serum Albumin. We were able to measure the dispersion relations of collective, intra-protein phonon-like excitations in these proteins for the first time. We found that the phonon energies show a marked softening and at the same time their population increases

  13. Structural behaviour of mixed cationic surfactant micelles: a small-angle neutron scattering study.

    PubMed

    Bergström, L Magnus; Garamus, Vasil M

    2012-09-01

    Self-assembly in mixtures of two single-chain cationic surfactants, with different tail lengths (CTAB and DTAB) as well as of a single-chain (DTAB) and a double-chain (DDAB) cationic surfactant, with identical tail lengths, have been investigated with small-angle neutron scattering (SANS) and rationalised in terms of bending elasticity properties. The growth behaviour of micelles with respect to surfactant composition appears completely different in the two surfactant mixtures. DTAB form small oblate spheroidal micelles in presence of [NaBr]=0.1 M that transform into prolate spheroidal mixed CTAB/DTAB micelles upon adding moderate amounts of CTAB, so as to give a mole fraction y=0.20 in solution. Most unexpectedly, upon further addition of CTAB the mixed CTAB/DTAB micelles grow with an almost equal rate in both length and width directions to form tablets. In contrast to this behaviour, mixed DDAB/DTAB micelles grow virtually exclusively in the length direction, in presence of [NaBr]=0.1 M, to form elongated ellipsoidal (tablet-shaped) and subsequently long wormlike micelles as the fraction of DDAB in the micelles increases. Mixed DDAB/DTAB micelles grow to become as long as 2000Å before an abrupt transition to large bilayer structures occurs. This means that the micelles are much longer at the micelle-to-bilayer transition as compared to the same mixture in absence of added salt. It is found that the point of transition from micelles to bilayers is significantly shifted towards higher fractions of aggregated DTAB as an appreciable amount of salt is added to DDAB/DTAB mixtures, indicating a considerable reduction of the spontaneous curvature with an increasing [NaBr]. By means of deducing the various bending elasticity constants from our experimental results, according to a novel approach by ours, we are able to conclude that the different growth behaviours appear as a consequence of a considerably lower bending rigidity, as well as higher saddle-splay constant

  14. Water dynamics in hardened ordinary Portland cement paste or concrete: from quasielastic neutron scattering.

    PubMed

    Bordallo, Heloisa N; Aldridge, Laurence P; Desmedt, Arnaud

    2006-09-14

    Portland cement reacts with water to form an amorphous paste through a chemical reaction called hydration. In concrete the formation of pastes causes the mix to harden and gain strength to form a rock-like mass. Within this process lies the key to a remarkable peculiarity of concrete: it is plastic and soft when newly mixed, strong and durable when hardened. These qualities explain why one material, concrete, can build skyscrapers, bridges, sidewalks and superhighways, houses, and dams. The character of the concrete is determined by the quality of the paste. Creep and shrinkage of concrete specimens occur during the loss and gain of water from cement paste. To better understand the role of water in mature concrete, a series of quasielastic neutron scattering (QENS) experiments were carried out on cement pastes with water/cement ratio varying between 0.32 and 0.6. The samples were cured for about 28 days in sealed containers so that the initial water content would not change. These experiments were carried out with an actual sample of Portland cement rather than with the components of cement studied by other workers. The QENS spectra differentiated between three different water interactions: water that was chemically bound into the cement paste, the physically bound or "glassy water" that interacted with the surface of the gel pores in the paste, and unbound water molecules that are confined within the larger capillary pores of cement paste. The dynamics of the "glassy" and "unboud" water in an extended time scale, from a hundred picoseconds to a few nanoseconds, could be clearly differentiated from the data. While the observed motions on the picosecond time scale are mainly stochastic reorientations of the water molecules, the dynamics observed on the nanosecond range can be attributed to long-range diffusion. Diffusive motion was characterized by diffusion constants in the range of (0.6-2) 10(-9) m(2)/s, with significant reduction compared to the rate of diffusion

  15. The dispersion of3He quasiparticles in He II from neutron scattering

    NASA Astrophysics Data System (ADS)

    Scherm, R.; Guckelsberger, K.; Szprynger, A.; Fåk, B.

    1993-10-01

    In an inelastic neutron scattering (INS) experiment on3He-4He mixtures one observes, besides the photon-roton mode which is barely modified by the admixture of3He, an additional excitation at lower energies which is interpreted as quasi-particle-hole excitations of a nearly free Fermi gas. We reanalyse INS data of x 3=1% and 4.5% mixtures at various pressures to extract the mean energyhat ω _q of the fermions. In the momentum range 9< q<17 nm-1 (above 2 k F )hat ω _q follows very closely the relationhat ω _q = A 2 q 2+ A 4 q 4 at all concentrations, pressures and temperatures observed. In a 4.5% mixture ( T F ≈0.3 K), measurements were performed for temperatures in the range 0.07< T<0.9 K. We find both A 2 and A 4 to be strongly temperature dependent. For the interpretation of thermodynamical properties, the single particle energy ɛ k is parametrized as ɛ k =ɛo+1/(2ms*) · k 2 · (1+γ k 2). Neglecting interactions between fermions, we calculate from the free-particle ɛ k the scattering function S( q, ω) and the mean value of the fermion peak energy ω q =∫ ω S 3( q, ω) dω/∫ S 3( q, ω) dω. We find thathat ω _q follows closely ɛ q , deviating at most by 10%. A comparison to the measured A 2 and A 4 directly yields ms* ( x 3, p, T) and γ( x 3, p, T). In the limit x 3=0, p=0 and T=0, the density and concentration dependence of the inertial mass is in excellent agreement with values found by Sherlock and Edwards. The temperature dependence of the specific heat data from Greywall and Owers-Bradley et al. are well represented by our model at T<0,5 K.

  16. Vibrational dynamics in dendridic oligoarylamines by Raman spectroscopy and incoherent inelastic neutron scattering.

    PubMed

    Kulszewicz-Bajer, Irena; Louarn, Guy; Djurado, David; Skorka, Lukasz; Szymanski, Marek; Mevellec, Jean Yves; Rols, Stephane; Pron, Adam

    2014-05-15

    Vibrational dynamics in triarylamine dendrimers was studied in a complementary way by Raman and infrared (IR) spectroscopies and incoherent inelastic neutron scattering (IINS). Three molecules were investigated, namely, unsubstituted triarylamine dendrimer of the first generation and two dendrimers of the first and second generation, substituted in the crown with butyl groups. To facilitate the assignment of the observed IR and Raman modes as well as the IINS peaks, vibrational models, based on the general valence force field method (GVFF), were calculated for all three compounds studied. A perfect consistency between the calculated and experimental results was found. Moreover, an important complementarity of the vibrational spectroscopies and IINS was established for the investigated dendrimers. The IINS peaks originating mainly from the C-H motions were not restricted by particular selection rules and only dependent on the IINS cross section. To the contrary, Raman and IR bands were imposed by the selection rules and the local geometry of the dendrimers yielding mainly C-C and C-N deformation modes with those of C-H nature of much lower intensity. Raman spectroscopy was also applied to the studies of the oxidation of dendrimers to their cationic forms. A strong Raman resonance effect was observed, since the spectra of the studied compounds, registered at different levels of their oxidation, strongly depended on the position of the excitation line with respect to their electronic spectrum. In particular, the blue (458 nm) excitation line turned out to be insensitive toward the cationic forms yielding very limited spectral information. To the contrary, the use of the red (647 nm) and infrared (1064 nm) excitation lines allowed for an unambiguous monitoring of the spectral changes in dendrimers oxidized to nominally monocationic and tricationic states. The analysis of oxidation-induced spectral changes in the tricationic state indicated that the charge storage

  17. Initial characterization of mudstone nanoporosity with small angle neutron scattering using caprocks from carbon sequestration sites.

    SciTech Connect

    McCray, John; Navarre-Sitchler, Alexis; Mouzakis, Katherine; Heath, Jason E.; Dewers, Thomas A.; Rother, Gernot

    2010-11-01

    Geological carbon sequestration relies on the principle that CO{sub 2} injected deep into the subsurface is unable to leak to the atmosphere. Structural trapping by a relatively impermeable caprock (often mudstone such as a shale) is the main trapping mechanism that is currently relied on for the first hundreds of years. Many of the pores of the caprock are of micrometer to nanometer scale. However, the distribution, geometry and volume of porosity at these scales are poorly characterized. Differences in pore shape and size can cause variation in capillary properties and fluid transport resulting in fluid pathways with different capillary entry pressures in the same sample. Prediction of pore network properties for distinct geologic environments would result in significant advancement in our ability to model subsurface fluid flow. Specifically, prediction of fluid flow through caprocks of geologic CO{sub 2} sequestration reservoirs is a critical step in evaluating the risk of leakage to overlying aquifers. The micro- and nanoporosity was analyzed in four mudstones using small angle neutron scattering (SANS). These mudstones are caprocks of formations that are currently under study or being used for carbon sequestration projects and include the Marine Tuscaloosa Group, the Lower Tuscaloosa Group, the upper and lower shale members of the Kirtland Formation, and the Pennsylvanian Gothic shale. Total organic carbon varies from <0.3% to 4% by weight. Expandable clay contents range from 10% to {approx}40% in the Gothic shale and Kirtland Formation, respectively. Neutrons effectively scatter from interfaces between materials with differing scattering length density (i.e. minerals and pores). The intensity of scattered neutrons, I(Q), where Q is the scattering vector, gives information about the volume of pores and their arrangement in the sample. The slope of the scattering data when plotted as log I(Q) vs. log Q provides information about the fractality or geometry of

  18. Elastic incoherent neutron scattering on systems of biophysical interest: mean square displacement evaluation from self-distribution function.

    PubMed

    Magazù, Salvatore; Maisano, Giacomo; Migliardo, Federica; Benedetto, Antonio

    2008-07-31

    In the present work an operational recipe for the mean square displacement (MSD) determination, highlighting the connection between the self-distribution function and average statistical values, is presented. The determination of the MSD and of its contributions associated with different mechanisms, together with their thermal behavior, is performed by evaluating the self-distribution function derived by elastic incoherent neutron scattering (EINS). The approach is tested on EINS data collected by the backscattering spectrometer IN13 (ILL, Grenoble, France) on two model systems such as dry myoglobin in trehalose and poly(ethylene glycol) with mean molecular weight M(w) = 400 (PEG 400).

  19. Small-angle neutron scattering study of recombinant yeast-derived human hepatitis B virus surface antigen vaccine particle

    NASA Astrophysics Data System (ADS)

    Sato, M.; Ito, Y.; Kameyama, K.; Imai, M.; Ishikawa, N.; Takagi, T.

    1995-02-01

    The overall and internal structure of recombinant yeast-derived human hepatitis B virus surface antigen vaccine particles was investigated by small-angle neutron scattering using the contrast variation method. The vaccine is a nearly spherical particle, and its contrast-matching point was determined to be at about 24% D 2O content, indicating that a large part of the vaccine particle is occupied by lipids and carbohydrates from the yeast. The Stuhrmann plot suggests that the surface antigens exist predominantly in the peripheral region of the particle, which is favorable to the induction of anti-virus antibodies.

  20. Structure of the magnetite-oleic acid-decalin magnetic fluid from small-angle neutron scattering data

    NASA Astrophysics Data System (ADS)

    Nagornyi, A. V.; Petrenko, V. I.; Bulavin, L. A.; Avdeev, M. V.; Almásy, L.; Rosta, L.; Aksenov, V. L.

    2014-01-01

    Structural parameters of the magnetite-oleic acid-decalin magnetic fluid at various excesses of oleic acid (up to 25 vol %) have been determined using small-angle neutron scattering. Based on the comparison of the behavior of oleic acid in the magnetic fluid and in the pure solvent (decalin), it has been concluded that the interaction between the molecules of free (unadsorbed) surfactant changes in the presence of magnetic nanoparticles. However, the system remains stable and does not form aggregates of magnetic particles or free oleic acid. These results are compared with the previously presented data for similar benzene-based magnetic fluids.