Science.gov

Sample records for accelerator-based pulsed neutron-scattering

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Local atomic structure of CeO{sub 2}/ZrO{sub 2} catalyst support determined by pulsed neutron scattering

    SciTech Connect

    Dmowski, W.; Louca, D.; Egami, T.; Brezny, R.

    1997-12-31

    The capability of CeO{sub 2}/ZrO{sub 2} mixture as a catalyst support in automobile exhaust three-way catalytic converters depends critically upon processing conditions of the mixture. In order to understand this dependence the atomic structure of various forms of CeO{sub 2}/ZrO{sub 2} fine powder was studied using pulsed neutron scattering and the atomic pair-distribution analysis. The results indicate that a sample with the highest oxygen storage capacity has an inhomogeneous structure, and is segregated into two nano-phases with severe local lattice distortion. It is suggested that distortion in the local atomic structure, particularly at the interfaces, facilitate the oxygen transport at the oxide/metal interface.

  8. 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.

  9. 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

  10. Small Angle Neutron Scattering

    SciTech Connect

    Urban, Volker S

    2012-01-01

    Small Angle Neutron Scattering (SANS) probes structural details at the nanometer scale in a non-destructive way. This article gives an introduction to scientists who have no prior small-angle scattering knowledge, but who seek a technique that allows elucidating structural information in challenging situations that thwart approaches by other methods. SANS is applicable to a wide variety of materials including metals and alloys, ceramics, concrete, glasses, polymers, composites and biological materials. Isotope and magnetic interactions provide unique methods for labeling and contrast variation to highlight specific structural features of interest. In situ studies of a material s responses to temperature, pressure, shear, magnetic and electric fields, etc., are feasible as a result of the high penetrating power of neutrons. SANS provides statistical information on significant structural features averaged over the probed sample volume, and one can use SANS to quantify with high precision the structural details that are observed, for example, in electron microscopy. Neutron scattering is non-destructive; there is no need to cut specimens into thin sections, and neutrons penetrate deeply, providing information on the bulk material, free from surface effects. The basic principles of a SANS experiment are fairly simple, but the measurement, analysis and interpretation of small angle scattering data involves theoretical concepts that are unique to the technique and that are not widely known. This article includes a concise description of the basics, as well as practical know-how that is essential for a successful SANS experiment.

  11. 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.

  12. Superconductivity, antiferromagnetism, and neutron scattering

    NASA Astrophysics Data System (ADS)

    Tranquada, John M.; Xu, Guangyong; Zaliznyak, Igor A.

    2014-01-01

    High-temperature superconductivity in both the copper-oxide and the iron-pnictide/chalcogenide systems occurs in close proximity to antiferromagnetically ordered states. Neutron scattering has been an essential technique for characterizing the spin correlations in the antiferromagnetic phases and for demonstrating how the spin fluctuations persist in the superconductors. While the nature of the spin correlations in the superconductors remains controversial, the neutron scattering measurements of magnetic excitations over broad ranges of energy and momentum transfers provide important constraints on the theoretical options. We present an overview of the neutron scattering work on high-temperature superconductors and discuss some of the outstanding issues.

  13. 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

  14. 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.

  15. Neutron Scattering Experiment Automation with Python

    SciTech Connect

    Zolnierczuk, Piotr A; Riedel, Richard A

    2010-01-01

    The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory currently holds the Guinness World Record as the world most powerful pulsed spallation neutron source. Neutrons scattered off atomic nuclei in a sample yield important information about the position, motions, and magnetic properties of atoms in materials. A neutron scattering experiment usually involves sample environment control (temperature, pressure, etc.), mechanical alignment (slits, sample and detector position), magnetic field controllers, neutron velocity selection (choppers) and neutron detectors. The SNS Data Acquisition System (DAS) consists of real-time sub-system (detector read-out with custom electronics, chopper interface), data preprocessing (soft real-time) and a cluster of control and ancillary PCs. The real-time system runs FPGA firmware and programs running on PCs (C++, LabView) typically perform one task such as motor control and communicate via TCP/IP networks. PyDas is a set of Python modules that are used to integrate various components of the SNS DAS system. It enables customized automation of neutron scattering experiments in a rapid and flexible manner. It provides wxPython GUIs for routine experiments as well as IPython command line scripting. Matplotlib and numpy are used for data presentation and simple analysis. We will present an overview of SNS Data Acquisition System and PyDas architectures and implementation along with the examples of use. We will also discuss plans for future development as well as the challenges that have to be met while maintaining PyDas for 20+ different scientific instruments.

  16. 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.

  17. Neutron scattering for analysis of processes in lithium-ion batteries

    NASA Astrophysics Data System (ADS)

    Balagurov, A. M.; Bobrikov, I. A.; Samoylova, N. Yu; Drozhzhin, O. A.; Antipov, E. V.

    2014-12-01

    The review is concerned with analysis and generalization of information on application of neutron scattering for elucidation of the structure of materials for rechargeable energy sources (mainly lithium-ion batteries) and on structural rearrangements in these materials occurring in the course of electrochemical processes. Applications of the main methods including neutron diffraction, small-angle neutron scattering, inelastic neutron scattering, neutron reflectometry and neutron introscopy are considered. Information on advanced neutron sources is presented and a number of typical experiments are outlined. The results of some studies of lithium-containing materials for lithium-ion batteries, carried out at IBR-2 pulsed reactor, are discussed. The bibliography includes 50 references.

  18. Hierarchical optimization for neutron scattering problems

    DOE PAGES

    Bao, Feng; Archibald, Rick; Bansal, Dipanshu; ...

    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.

  19. Hierarchical optimization for neutron scattering problems

    SciTech Connect

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

    2016-06-15

    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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Biological neutron scattering: Now and the future

    SciTech Connect

    Trewhella, J.

    1996-06-01

    Neutrons have an important role to play in structural biology. Neutron crystallography, small-angle neutron scattering and inelastic neutron scattering techniques can all contribute unique information on biomolecular structures. In particular, solution scattering techniques can give critical information on the conformations an dispositions of the components of complex assemblies under a wide variety of relevant conditions. The power of these methods are demonstrated for examples by protein/DNA complexes, and Ca{sup 2+}- binding proteins complexed with their regulatory targets. In addition, we demonstrate the utility of a new structural approach suing neutron resonance scattering. The impact of biological neutron scattering to date has been constrained principally by the available fluxes at neutron sources and the true potential of these approaches will only be realized with the development of new more powerful neutron sources.

  5. 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

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

    PubMed

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

    2011-10-01

    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.

  7. 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.

  8. Generation, transport, and detection of linear accelerator based femtosecond-terahertz pulses.

    PubMed

    Park, Jaehun; Kim, Changbum; Lee, Jongseok; Yim, Changmook; Kim, Chul Hoon; Lee, Junghwa; Jung, Seonghoon; Ryu, Jaehyun; Kang, Heung-Sik; Joo, Taiha

    2011-01-01

    The generation and detection of intense terahertz (THz) radiation has drawn a great attention recently. The dramatically enhanced energy and peak electric field of the coherent THz radiation can be generated by coherent superposition of radiated fields emitted by ultrafast electron bunches. The femtosecond (fs)-THz beamline construction at the Pohang Accelerator Laboratory (PAL) was completed in the end of 2009. The fs-THz beamline at PAL can supply ultrafast and intense fs-THz radiation from a 75 MeV linear accelerator. The radiation is expected to have frequency up to 3 THz (∼100 cm(-1)) and the pulse width of <200 fs with pulse energy up to 10 μJ. This intense THz source has great potential for applications in nonlinear optical phenomena and fields such as material science, biomedical science, chemistry, and physics, etc.

  9. 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.

  10. 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.

  11. Deep inelastic neutron scattering in condensed hydrogen

    NASA Astrophysics Data System (ADS)

    Bafile, Ubaldo; Celli, Milva; Zoppi, Marco

    1996-02-01

    The neutron cross-section of molecular hydrogen that is measured by deep inelastic neutron scattering (DINS) is compared with two distinct models. One is a generalization of the molecular Young and Koppel model (1964) that takes into account the modification to the translational kinetic energy that is induced by quantum effects. The second model assumes a free particle wave function for the final state of the proton (C. Andreani et al., 1995). The comparison between these two models, and with the experimental results, provides information on the crossover between the molecular and atomic regime of hydrogen in DINS.

  12. A mechanical rotator for neutron scattering measurements

    NASA Astrophysics Data System (ADS)

    Thaler, A.; Northen, E.; Aczel, A. A.; MacDougall, G. J.

    2016-12-01

    We have designed and built a mechanical rotation system for use in single crystal neutron scattering experiments at low temperatures. The main motivation for this device is to facilitate the application of magnetic fields transverse to a primary training axis, using only a vertical cryomagnet. Development was done in the context of a triple-axis neutron spectrometer, but the design is such that it can be generalized to a number of different instruments or measurement techniques. Here, we discuss some of the experimental constraints motivating the design, followed by design specifics, preliminary experimental results, and a discussion of potential uses and future extension possibilities.

  13. Neutron scattering from solid 3He

    NASA Astrophysics Data System (ADS)

    Schanen, R.; Sherline, T. E.; Toader, A. M.; Boyko, V.; Mat'as, S.; Meschke, M.; Schöttl, S.; Adams, E. D.; Cowan, B.; Godfrin, H.; Goff, J. P.; Roger, M.; Saunders, J.; Siemensmeyer, K.; Takano, Y.

    2003-05-01

    Multiple spin exchange leads, according to present understanding, to a variety of magnetically ordered states in solid 3He, depending on pressure and applied magnetic field. We report the status of experiments to directly determine these structures by neutron scattering. The large neutron absorption cross section, and associated sample heating, impose severe experimental demands on the design of the sample cell. We report on our proposed solution, including details of the sintered heat exchanger necessary to cool the sample, as well as the PrNi 5 nuclear demagnetization stage. The use of NMR in parallel experiments to characterise growth of the solid sample within the sinter is also discussed.

  14. Neutron scattering studies of amorphous Invar alloys

    SciTech Connect

    Fernandez-Baca, J.A.

    1989-01-01

    This paper reviews recent inelastic neutron scattering experiments performed to study the spin dynamics of two amorphous Invar systems: Fe/sub 100-x/B/sub x/ and Fe/sub 90-x/Ni/sub x/Zr/sub 10/. As in crystalline Invar Fe/sub 65/Ni/sub 35/ and Fe/sub 3/Pt, the excitation of conventional long-wavelength spin waves in these amorphous systems cannot account for the relatively rapid change of their magnetization with temperature. These results are discussed in terms of additional low-lying excitations which apparently have a density of states similar to the spin waves.

  15. Cryogen free cryostat for neutron scattering experiments

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    Most very low temperature (below 1K) experiments at advanced neutron facilities are based on dilution and 3He refrigerator inserts used with Orange cryostats, or similar systems. However recent increases in the cost of liquid helium caused by global helium supply problems, has raised significant concern about the affordability of such cryostats. Here we present the design and test results of a cryogen free top-loading cryostat with a standard KelvinoxVT® dilution refrigerator insert which provides sample environment for neutron scattering experiments in the temperature range 35 mK - 300 K. The dilution refrigerator insert operates in a continuous regime. The cooling time of the insert is similar to one operated in the Orange cryostat. The main performance criteria such as base temperature, cooling power, and circulation rate are compatible with the technical specification of a standard dilution refrigerator. In fact the system offers operating parameters very similar to those of an Orange cryostat, but without the complication of cryogens. The first scientific results obtained in ultra-low temperature neutron scattering experiment with this system are also going to be discussed.

  16. MCNP benchmarking of an inelastic neutron scattering system for soil carbon analysis

    NASA Astrophysics Data System (ADS)

    Doron, Oded; Wielopolski, Lucian; Mitra, Sudeep; Biegalski, Steven

    2014-01-01

    We benchmark here a Monte Carlo model simulating an inelastic neutron scattering (INS) system for quantitative analysis of carbon in soil. Specifically, we compare the simulations with experimental results of copper foils activations, INS system calibration, INS system optimization of the height above the ground and comparing pulse height distributions due to 137Cs and 60Co sources. Most of the simulations and the measurements agree better than 10%, although some of them registered discrepancies larger than 20%.

  17. Multiple small angle neutron scattering: A new two-dimensional ultrasmall angle neutron scattering technique

    SciTech Connect

    Gruenzweig, C.; Hils, T.; Muehlbauer, S.; Ay, M.; Lorenz, K.; Georgii, R.; Gaehler, R.; Boeni, P.

    2007-11-12

    We report on the demonstration experiment of the multiple small angle neutron scattering (MSANS) technique at a 5.6 m long neutron beam line, leading to a q resolution of 3x10{sup -4} A{sup -1}. The MSANS technique is based on two two-dimensional multihole apertures placed at the front end of the collimator and close to the sample, respectively. By choosing the proper MSANS geometry, individual diffraction patterns are superimposed leading to a large gain in intensity. Using MSANS as an option for standard small angle neutron scattering beam lines, the q resolution could be increased to 10{sup -5} A{sup -1} without dramatically sacrificing intensity.

  18. Neutron scattering from charged polymer lattices

    SciTech Connect

    Hayter, J.B.

    1987-12-02

    Aqueous suspensions of charged polymer latex particles exhibit several forms of ordered structure, the particular form depending on the size, number density and charge of the latex particles, and on the ionic strength of the aqueous medium. At low ionic strength, the inter-particle potential may become sufficiently long-ranged to generate crystalline order, which usually shows bcc symmetry at low density and becomes fcc above about 3% volume fraction of latex in the system. As the ionic strength increases, the crystalline structure melts, and ordered liquid structures develop. This paper reviews some of the recent small-angle neutron scattering experiments on polymer latex suspensions, in the light of new theoretical methods which permit in situ analysis of the particle size and charge. The discussion also encompasses new experimental methods for studying latex structures under dynamic shear conditions.

  19. Neutrons scattering studies in the actinide region

    SciTech Connect

    Kegel, G.H.R.; Egan, J.J.

    1992-09-01

    During the report period were investigated the following areas: prompt fission neutron energy spectra measurements; neutron elastic and inelastic scattering from [sup 239]Pu; neutron scattering in [sup 181]Ta and [sup 197]Au; response of a [sup 235]U fission chamber near reaction thresholds; two-parameter data acquisition system; black'' neutron detector; investigation of neutron-induced defects in silicon dioxide; and multiple scattering corrections. Four Ph.D. dissertations and one M.S. thesis were completed during the report period. Publications consisted of three journal articles, four conference papers in proceedings, and eleven abstracts of presentations at scientific meetings. There are currently four Ph.D. and one M.S. candidates working on dissertations directly associated with the project. In addition, three other Ph.D. candidates are working on dissertations involving other aspects of neutron physics in this laboratory.

  20. Resonance effects in neutron scattering lengths

    SciTech Connect

    Lynn, J.E.

    1989-06-01

    The nature of neutron scattering lengths is described and the nuclear effects giving rise to their variation is discussed. Some examples of the shortcomings of the available nuclear data base, particularly for heavy nuclei, are given. Methods are presented for improving this data base, in particular for obtaining the energy variation of the complex coherent scattering length from long to sub-/angstrom/ wave lengths from the available sources of slow neutron cross section data. Examples of this information are given for several of the rare earth nuclides. Some examples of the effect of resonances in neutron reflection and diffraction are discussed. This report documents a seminar given at Argonne National Laboratory in March 1989. 18 refs., 18 figs.

  1. IB: a Monte Carlo Simulation Tool for Neutron Scattering Instrument Design under Parallel Virtual Machine

    SciTech Connect

    Zhao, Jinkui

    2011-01-01

    IB is a Monte Carlo simulation tool for aiding neutron scattering instrument designs. It is written in C++ and implemented under Parallel Virtual Machine. The program has a few basic components, or modules, that can be used to build a virtual neutron scattering instrument. More complex components, such as neutron guides and multichannel beam benders, can be constructed using the grouping technique unique to IB. Users can specify a collection of modules as a group. For example, a neutron guide can be constructed by grouping four neutron mirrors together that make up the four sides of the guide. IB s simulation engine ensures that neutrons entering a group will be properly operated upon by all members of the group. For simulations that require higher computer speed, the program can be run in parallel mode under the PVM architecture. Initially, the program was written for designing instruments on pulsed neutron sources, it has since been used to simulate reactor based instruments as well.

  2. Neutron scattering studies of premartensitic phenomena

    SciTech Connect

    Shapiro, S.M.

    1989-01-01

    Elastic neutron diffraction and inelastic neutron scattering are ideal techniques for studying premartensitic behavior in metallic alloys. By necessity, real, bulk samples are probed replete with their intrinsic defects. Also, because of the properties of the neutron it is straightforward to probe the behavior of the phonon modes away from the zone center which is probed in the normal ultrasonic techniques. A wide variety of alloys exhibiting martensitic transformations have been studied. It will be shown that most systems undergoing diffusionless transformations exhibit premartensitic behavior in that precursor effects are seen at temperatures well above the martensitic transformation temperature, T{sub M}. This behavior manifests itself in an anomalous temperature dependence of the energy of a particular phonon mode as the temperature approaches T{sub M}. The wavevector of this mode is frequently away from the zone center (i.e., q {ne} O). This softening is nearly always accompanied by elastic diffuse scattering at the same wavevector. Particular examples to be discussed are the alkali metals, {omega}-phase materials and Ni-based alloys. 34 refs., 9 figs.

  3. Neutron Scattering Structure and Dynamics in Hydrazine

    NASA Astrophysics Data System (ADS)

    Acatrinei, Alice; Hartl, Monika; Daemen, Luke; Forster, Diana; Kickbusch, Rainer; Luger, Peter; Lentz, Dieter

    2007-10-01

    The Lewis Acid Base theory is a fundamental concept in chemistry. One way of describing a chemical bond is to look at the charge distribution within a molecule. By studying the charge densities in electron-deficient compounds such as hydrazine borane, a more detailed view of the bonding situations is achieved. Our interest in hydrazine borane comes from many reasons. First of all it allows examining the experimental charge density of a so called donor acceptor bond on one of the simplest molecules. N2H4BH3 is a potential hydrogen storage material which has not been studied in detail so far. Finally, it contains N-N bonds that are of interest due to their torsional vibrations. We performed neutron powder diffraction on the powder diffractometer NPDF at 15K and 95K and determined the hydrogen positions in N2H4BH3. We synthesized the completely labelled compound N2D4(11BD3)2. We investigated the hydrogen bonding and the N-N torsional dynamics by using incoherent inelastic neutron scattering on the Filter Difference Spectrometer FDS. While IR and RAMAN spectroscopy only show weak signal for torsional and librational modes, these modes are quite strong in neutron vibrational spectroscopy. We present neutron diffraction data and vibrational spectra and their interpretation using molecular modelling calculations.

  4. 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.

  5. 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.

  6. 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.

  7. Enhanced reaction rates in NDP analysis with neutron scattering

    NASA Astrophysics Data System (ADS)

    Downing, R. Gregory

    2014-04-01

    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.

  8. Enhanced reaction rates in NDP analysis with neutron scattering.

    PubMed

    Downing, R Gregory

    2014-04-01

    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.

  9. 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

  10. Quasielastic neutron scattering in biology: Theory and applications

    DOE PAGES

    Vural, Derya; Hu, Xiaohu; Lindner, Benjamin; ...

    2016-06-15

    Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of thismore » in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Lastly, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains.« less

  11. Impact of the Cryogen Free Revolution on Neutron Scattering Laboratories

    NASA Astrophysics Data System (ADS)

    Kirichek, Oleg

    A global shortage of helium gas can seriously jeopardise the scientific programmes of neutron scattering laboratories due to the use of cryogenic sample environment in the majority of the neutron scattering experiments. Recently developed cryogen-free technology allows a significant reduction or even a complete elimination of liquid helium consumption. Here we review the impact of the cryogen-free revolution on cryogenic equipment used at large neutron facilities, such as cryostats, dilution refrigerators, superconducting magnets and other cryogenic systems. Particular attention is given to the newly developed superconducting magnets for neutron diffraction and spectroscopy experiments. Use of the cryogen-free approach, as well as cutting-edge superconducting magnet technology and advanced neutron optics allows researcher to achieve extraordinary performance in their experiments, opening up new opportunities in neutron scattering research.

  12. 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.

  13. 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.

  14. Inelastic Neutron Scattering of Nitric Acid Hydrates

    NASA Astrophysics Data System (ADS)

    Baloh, P.; Grothe, H.; Martín-Llorente, B.; Parker, S.

    2009-04-01

    The IPCC report 2007 underlines the particular importance of aerosol particles for the water cycle and the radiation balance, and thus for the global climate.[1] The contribution of aerosols and clouds to radiative forcing might be comparable to the most important greenhouse gases like CO2 but is comparatively less understood. Nitric acid hydrates are important constituents of solid cloud particles in the lower polar Stratosphere (Polar Stratospheric Clouds) and the upper Troposphere (Cirrus clouds). The exact phase composition of these particles is still a matter of controversial discussion.[2] Especially, metastable modifications have, as recent measurements show, a particular relevance for the atmosphere, which has been ignored up to now.[3] Spectroscopic data for their detection are urgently needed and can be gathered with laboratory models. Only recently we have recorded the FTIR and Raman spectra of all nitric acid hydrates, stable and metastable.[4,5] These data have been corroborated by X-ray diffraction measurements.[6] However, when interpreting the spectroscopic data it became evident that not all bands could be explained reasonably. Here, DFT calculations were extremely helpful,[7] but still the translational and librational bands were not fully understood. Hence, inelastic neutron scattering was employed in order to investigate this region. The INS measurements were carried out with the instrument TOSCA at the ISIS of the Rutherford Appleton Laboratory, UK. The samples were prepared ex-situ in an amorphous state and were transferred into a helium-bath-cryostat, where the sample has been annealed between 20 K and 220 K. Characteristic changes of translational and librational modes have been observed and have been correlated with phase transitions. [1] Intergovernmental Panel on Climate Change, 4th Assessment Report "Climate Change 2007: The Physical Science Basis, Summary for Policymakers", Geneva, 2007; www.ipcc.ch [2] H. Grothe, H. Tizek and I. K

  15. Absolute cross-section normalization of magnetic neutron scattering data.

    PubMed

    Xu, Guangyong; Xu, Zhijun; Tranquada, J M

    2013-08-01

    We discuss various methods to obtain the resolution volume for neutron scattering experiments, in order to perform absolute normalization on inelastic magnetic neutron scattering data. Examples from previous experiments are given. We also try to provide clear definitions of a number of physical quantities which are commonly used to describe neutron magnetic scattering results, including the dynamic spin correlation function and the imaginary part of the dynamic susceptibility. Formulas that can be used for general purposes are provided and the advantages of the different normalization processes are discussed.

  16. Absolute cross-section normalization of magnetic neutron scattering data

    NASA Astrophysics Data System (ADS)

    Xu, Guangyong; Xu, Zhijun; Tranquada, J. M.

    2013-08-01

    We discuss various methods to obtain the resolution volume for neutron scattering experiments, in order to perform absolute normalization on inelastic magnetic neutron scattering data. Examples from previous experiments are given. We also try to provide clear definitions of a number of physical quantities which are commonly used to describe neutron magnetic scattering results, including the dynamic spin correlation function and the imaginary part of the dynamic susceptibility. Formulas that can be used for general purposes are provided and the advantages of the different normalization processes are discussed.

  17. 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.

  18. 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.

  19. 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 ...

  20. 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...

  1. 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.

  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.

  3. A compact neutron scatter camera for field deployment

    DOE PAGES

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

    2016-08-23

    Here, 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 metalmore » from plutonium oxide sources, in addition to the easier task of distinguishing AmBe from fission sources.« less

  4. Towards neutron scattering experiments with sub-millisecond time resolution

    DOE PAGES

    Adlmann, F. A.; Gutfreund, Phillip; Ankner, John Francis; ...

    2015-02-01

    Neutron scattering techniques offer several unique opportunities in materials research. However, most neutron scattering experiments suffer from the limited flux available at current facilities. This limitation becomes even more severe if time-resolved or kinetic experiments are performed. A new method has been developed which overcomes these limitations when a reversible process is studied, without any compromise on resolution or beam intensity. We demonstrate that, by recording in absolute time the neutron detector events linked to an excitation, information can be resolved on sub-millisecond timescales. Specifically, the concept of the method is demonstrated by neutron reflectivity measurements in time-of-flight mode atmore » the Liquids Reflectometer located at the Spallation Neutron Source, Oak Ridge National Laboratory, Tennessee, USA, combined with in situ rheometry. Finally, the opportunities and limitations of this new technique are evaluated by investigations of a micellar polymer solution offering excellent scattering contrast combined with high sensitivity to shear.« less

  5. 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.

  6. Neutron scattering for materials science. Materials Research Society proceedings

    SciTech Connect

    Shapiro, S.M. ); Moss, S.C. ); Jorgensen, J.D. )

    1990-01-01

    Neutron Scattering is by now a well-established technique which has been used by condensed matter scientists to probe both the structure and the dynamical interactions in solids and liquids. The use of neutron scattering methods in materials science research has in turn increased dramatically in recent years. The symposium presented in this book was assembled to bring together scientists with a wide range of interest, including high-T{sub c} superconducting materials, phase transformations, neutron depth profiling, structure and dynamics of glasses and liquids, surfaces and interfaces, porous media, intercalation compounds and lower dimensional systems, structure and dynamics of polymers, residual stress analysis, ordering and phase separation in alloys, and magnetism in alloys and multilayers. The symposium included talks covering the latest advances in broad areas of interest such as Rietveld structure refinement, triple axis spectrometry, quasi elastic scattering and diffusion, small angle scattering and surface scattering.

  7. 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.

  8. A compact neutron scatter camera for field deployment

    SciTech Connect

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

    2016-08-23

    Here, 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.

  9. Towards neutron scattering experiments with sub-millisecond time resolution

    SciTech Connect

    Adlmann, F. A.; Gutfreund, Phillip; Ankner, John Francis; Browning, James F.; Parizzi, Andre A.; Vacaliuc, Bogdan; Halbert, Candice E.; Rich, J. P.; Dennison, A. J. C.; Wolff, Max

    2015-02-01

    Neutron scattering techniques offer several unique opportunities in materials research. However, most neutron scattering experiments suffer from the limited flux available at current facilities. This limitation becomes even more severe if time-resolved or kinetic experiments are performed. A new method has been developed which overcomes these limitations when a reversible process is studied, without any compromise on resolution or beam intensity. We demonstrate that, by recording in absolute time the neutron detector events linked to an excitation, information can be resolved on sub-millisecond timescales. Specifically, the concept of the method is demonstrated by neutron reflectivity measurements in time-of-flight mode at the Liquids Reflectometer located at the Spallation Neutron Source, Oak Ridge National Laboratory, Tennessee, USA, combined with in situ rheometry. Finally, the opportunities and limitations of this new technique are evaluated by investigations of a micellar polymer solution offering excellent scattering contrast combined with high sensitivity to shear.

  10. 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.

  11. 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.

  12. (US-Japan cooperative program on neutron scattering)

    SciTech Connect

    Moon, R.M.

    1990-06-11

    The traveler participated in a meeting on May 22, 1990, at JAERI Headquarters, Tokyo, Japan, to discuss methods of arranging for JAERI participation in the design of the ANS. On May 23, 1990, while at Tokai Research Establishment, Tokai, Japan, he toured the new JRR-3 reactor and attended the Steering Committee Meeting at which plans and budgets for the US-Japan Cooperative Program on Neutron Scattering were discussed and approved.

  13. 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.

  14. Simulation of a complete inelastic neutron scattering experiment

    NASA Astrophysics Data System (ADS)

    Edwards, H.; Lefmann, K.; Lake, B.; Nielsen, K.; Skaarup, P.

    A simulation of an inelastic neutron scattering experiment on the high-temperature superconductor La2-xSrxCuO4 is presented. The complete experiment, including sample, is simulated using an interface between the experiment control program and the simulation software package (McStas) and is compared with the experimental data. Simulating the entire experiment is an attractive alternative to the usual method of convoluting the model cross section with the resolution function, especially if the resolution function is nontrivial.

  15. Incoherent Neutron Scattering Measurements of Hydrogen-Charged Zircaloy-4

    SciTech Connect

    Garlea, Elena; Choo, Hahn; Garlea, Vasile O; Liaw, Peter K; Hubbard, Camden R

    2007-01-01

    Qualitative and quantitative phase measurements were conducted on Zircaloy-4 round bars using neutron scattering techniques. The mapping through the thickness of the specimens using neutron diffraction showed the presence of the face-centered-cubic delta zirconium hydride ({delta}-ZrH{sub 2}) phase on the surface. To determine the relative amount of hydrogen in the Zircaloy-4 samples, the increase of the incoherent scattering with the hydrogen content was calibrated using standard samples for which the hydrogen content was known.

  16. Crystals for neutron scattering studies of quantum magnetism

    SciTech Connect

    Yankova, Tantiana; Hüvonen, Dan; Mühlbauer, Sebastian; Schmidiger, David; Wulf, Erik; Hong, Tao; Garlea, Vasile O; Custelcean, Radu; Ehlers, Georg

    2012-01-01

    We review a strategy for targeted synthesis of large single crystal samples of prototype quantum magnets for inelastic neutron scattering experiments. Four case studies of organic copper halogenide S = 1/2 systems are presented. They are meant to illustrate that exciting experimental results pertaining to the forefront of many-body quantum physics can be obtained on samples grown using very simple techniques, standard laboratory equipment, and almost no experience in advanced crystal growth techniques.

  17. 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.

  18. Measurement of neutron scattering lengths using neutron interferometry

    NASA Astrophysics Data System (ADS)

    Shahi, Chandra B.

    This thesis describes the details on building a new Neutron Interferometry and Optics Facility (NIOFa), the measurement of the incoherent neutron scattering length bi of 3He, and the measurement of the coherent neutron scattering length bc of 4He at National Institute of Standards and Technology (NIST) Center for Neutron Research (NCNR). A new monochromatic beamline and facility has been installed at the NCNR devoted to neutron interferometry in the research areas of spin control, spin manipulation, quantum mechanics, quantum information science, spintronics, and material science. This facility is possible in part because of advances in decoherence free subspace interferometer designs that have demonstrated consistent contrast in the presence of vibrational noise; a major environmental constraint that has prevented neutron interferometry from being applied at other neutron facilities. This new facility, NIOFa, is located in the guide hall of the NCNR upstream of the existing Neutron Interferometry and Optics Facility (NIOF) and has several advantages over the NIOF including higher incident flux, better neutron polarization, and increased accessibility. The measurement of the incoherent neutron scattering length bi of 3He was done using a (220) single silicon crystal skew symmetric interferometer. This experiment requires both a polarized beam and a polarized target. We report bi = -2.35 +/- 0.014 (stat.) +/- 0.014 (syst.). This experiment is a revision of the previous experiment which was done in 2008, and partially explains the non-zero phase shift seen in 2008 experiment even if target cell was completely unpolarized. The measurement of the coherent neutron scattering length b c of the 4He was done using a (111) single silicon crystal interferometer. The neutron interferometry and optics facility at NIST had been used previously to determine the coherent scattering lengths for n- 1H, n-2H, and n-3He to less than 1% relative uncertainty. We report bc of the 4He

  19. Theory of neutron scattering by electrons in magnetic materials

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.

    2015-10-01

    A theory of neutron scattering by magnetic materials is reviewed with emphasis on the use of electronic multipoles that have universal appeal, because they are amenable to calculation and appear in theories of many other experimental techniques. The conventional theory of magnetic neutron scattering, which dates back to Schwinger (1937 Phys. Rev. 51 544) and Trammell (1953 Phys. Rev. 92 1387), yields an approximation for the scattering amplitude in terms of magnetic dipoles formed with the spin (S) and orbital angular momentum (L) of valence electrons. The so-called dipole-approximation has been widely adopted by researchers during the past few decades that has seen neutron scattering develop to its present status as the method of choice for investigations of magnetic structure and excitations. Looking beyond the dipole-approximation, however, reveals a wealth of additional information about electronic degrees of freedom conveniently encapsulated in magnetic multipoles. In this language, the dipole-approximation retains electronic axial dipoles, S and L. At the same level of approximation are polar dipoles—called anapoles or toroidal dipoles—allowed in the absence of a centre of inversion symmetry. Anapoles are examples of magneto-electric multipoles, time-odd and parity-odd irreducible tensors, that have come to the fore as signatures of electronic complexity in materials.

  20. Characterization of Lithium Borohydride using Neutron Scattering Techniques

    NASA Astrophysics Data System (ADS)

    Hartman, Michael; Rush, Jack; Udovic, Terry

    2006-03-01

    Lithium borohydride, LiBH4, is a complex metal hydride that shows great promise as a hydrogen storage medium with a volumetric hydrogen density of 122 kg H/m^3 and a gravimetric hydrogen density of 18.5 wt. %. While numerous NMR, Raman, and infrared investigations have been reported in the literature, neutron scattering investigations of LiBH4 have been limited due to the large neutron absorption cross-section of naturally occurring lithium and boron. We have recently synthesized an isotopically-enriched lithium borohydride, containing ^7Li and ^11B, which eliminates the large neutron absorption cross-section that arises from the presence of ^6Li and ^10B. The results of powder neutron diffraction, inelastic neutron scattering, and quasi-elastic neutron scattering investigations on the ^7Li^11BH4 material are presented. These measurements provide a fundamental understanding of the behavior of hydrogen within lithium borohydride, and they provide a basis to understand changes concomitant with the introduction of catalytic or destabilizing compounds.

  1. Quasielastic neutron scattering in biology: Theory and applications.

    PubMed

    Vural, Derya; Hu, Xiaohu; Lindner, Benjamin; Jain, Nitin; Miao, Yinglong; Cheng, Xiaolin; Liu, Zhuo; Hong, Liang; Smith, Jeremy C

    2017-01-01

    Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of this in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Finally, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo.

  2. 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

  3. A High Count Rate Neutron Beam Monitor for Neutron Scattering Facilities

    SciTech Connect

    Barnett, Amanda; Crow, Lowell; Diawara, Yacouba; Hayward, J P; Hayward, Jason P; Menhard, Kocsis; Sedov, Vladislav N; Funk, Loren L

    2013-01-01

    Abstract Beam monitors are an important diagnostic tool in neutron science facilities. Present beam monitors use either ionization chambers in integration mode, which are slow and have no timing information, or pulse counters which can easily be saturated by high beam intensities. At high flux neutron scattering facilities, neutron beam monitors with very low intrinsic efficiency (10-5) are presently selected to keep the counting rate within a feasible range, even when a higher efficiency would improve the counting statistics and yield a better measurement of the incident beam. In this work, we report on a high count rate neutron beam monitor. This beam monitor offers good timing with an intrinsic efficiency of 10-3 and a counting rate capability of over 1,000,000 cps without saturation.

  4. 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.

  5. Neutron Scattering for Materials Science. Materials Research Society Symposium Proceedings, Volume 166

    DTIC Science & Technology

    1990-01-01

    liquids. The use of neutron scattering methods in materials science research has in turn increased dramatically in recent years. The symposiuam was...NEUTRON SCATTERING *NEUTRONS: THE KINDER, GENTLER PROBE OF CONDENSED MATTER 3 John D. Axe *NEUTRON SCATTERING METHODS FOR MATERIAL SCIENCE 15 Roger...DIFFUSE SCATTERING IN NEUTRON TIME-OF-FLIGHT POWDER PATTERNS 67 Michael J. Radler REAL SPACE METHOD OF POWDER DIFFRACTION FOR NON-PERIODIC AND NEARLY

  6. 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.

  7. Complete Monte Carlo Simulation of Neutron Scattering Experiments

    NASA Astrophysics Data System (ADS)

    Drosg, M.

    2011-12-01

    In the far past, it was not possible to accurately correct for the finite geometry and the finite sample size of a neutron scattering set-up. The limited calculation power of the ancient computers as well as the lack of powerful Monte Carlo codes and the limitation in the data base available then prevented a complete simulation of the actual experiment. Using e.g. the Monte Carlo neutron transport code MCNPX [1], neutron scattering experiments can be simulated almost completely with a high degree of precision using a modern PC, which has a computing power that is ten thousand times that of a super computer of the early 1970s. Thus, (better) corrections can also be obtained easily for previous published data provided that these experiments are sufficiently well documented. Better knowledge of reference data (e.g. atomic mass, relativistic correction, and monitor cross sections) further contributes to data improvement. Elastic neutron scattering experiments from liquid samples of the helium isotopes performed around 1970 at LANL happen to be very well documented. Considering that the cryogenic targets are expensive and complicated, it is certainly worthwhile to improve these data by correcting them using this comparatively straightforward method. As two thirds of all differential scattering cross section data of 3He(n,n)3He are connected to the LANL data, it became necessary to correct the dependent data measured in Karlsruhe, Germany, as well. A thorough simulation of both the LANL experiments and the Karlsruhe experiment is presented, starting from the neutron production, followed by the interaction in the air, the interaction with the cryostat structure, and finally the scattering medium itself. In addition, scattering from the hydrogen reference sample was simulated. For the LANL data, the multiple scattering corrections are smaller by a factor of five at least, making this work relevant. Even more important are the corrections to the Karlsruhe data due to the

  8. 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.

  9. System Construction of the Stilbene Compact Neutron Scatter Camera

    SciTech Connect

    Goldsmith, John E. M.; Gerling, Mark D.; Brennan, James S.; Throckmorton, Daniel J.; Helm, Jonathan Ivers

    2016-10-01

    This report documents the construction of a stilbene-crystal-based compact neutron scatter camera. This system is essentially identical to the MINER (Mobile Imager of Neutrons for Emergency Responders) system previously built and deployed under DNN R&D funding,1 but with the liquid scintillator in the detection cells replaced by stilbene crystals. The availability of these two systems for side-by-side performance comparisons will enable us to unambiguously identify the performance enhancements provided by the stilbene crystals, which have only recently become commercially available in the large size required (3” diameter, 3” deep).

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. Virtual experiments: Combining realistic neutron scattering instrument and sample simulations

    NASA Astrophysics Data System (ADS)

    Farhi, E.; Hugouvieux, V.; Johnson, M. R.; Kob, W.

    2009-08-01

    A new sample component is presented for the Monte Carlo, ray-tracing program, McStas, which is widely used to simulate neutron scattering instruments. The new component allows the sample to be described by its material dynamic structure factor, which is separated into coherent and incoherent contributions. The effects of absorption and multiple scattering are treated and results from simulations and previous experiments are compared. The sample component can also be used to treat any scattering material which may be close to the sample and therefore contaminates the total, measured signal.

  15. Quasi-elastic neutron scattering studies of protein dynamics

    SciTech Connect

    Rorschach, H.E.

    1993-05-25

    Results that shed new light on the study of protein dynamics were obtained by quasi-elastic neutron scattering. The triple axis instrument H-9 supplied by the cold source was used to perform a detailed study of the quasi-elastic spectrum and the Debye-Waller factor for trypsin in powder form, in solution, and in crystals. A preliminary study of myoglobin crystals was also done. A new way to view the results of quasi-elastic scattering experiments is sketched, and the data on trypsin are presented and analyze according to this new picture.

  16. Solid phases of spatially nanoconfined oxygen: A neutron scattering study

    SciTech Connect

    Kojda, Danny; Wallacher, Dirk; Hofmann, Tommy; Baudoin, Simon; Hansen, Thomas; Huber, Patrick

    2014-01-14

    We present a comprehensive neutron scattering study on solid oxygen spatially confined in 12 nm wide alumina nanochannels. Elastic scattering experiments reveal a structural phase sequence known from bulk oxygen. With decreasing temperature cubic γ-, orthorhombic β- and monoclinic α-phases are unambiguously identified in confinement. Weak antiferromagnetic ordering is observed in the confined monoclinic α-phase. Rocking scans reveal that oxygen nanocrystals inside the tubular channels do not form an isotropic powder. Rather, they exhibit preferred orientations depending on thermal history and the very mechanisms, which guide the structural transitions.

  17. (Neutron scatter studies of chromatin structure related to function)

    SciTech Connect

    Bradbury, E.M.

    1990-01-01

    This study is concerned with the application of neutron scatter techniques to the different structural states of nucleosomes and chromatin with the long term objective of understanding how the enormous lengths of DNA are folded into chromosomes. Micrococcal nuclease digestion kinetics have defined two subnucleosome particles; the chromatosome with 168 bp DNA, the histone octamer and one H1 and the nucleosome core particle with 146 bp DNA and the histone octamer. As will be discussed, the structure of the 146 bp DNA core particle is known in solution at low resolution from neutron scatter studies and in crystals. Based on this structure, the authors have a working model for the chromatosome and the mode of binding of H1. In order to define the structure of the nucleosome and also the different orders of chromatin structures they need to know the paths of DNA that link nucleosomes and the factors associated with chromosome functions that act on those DNA paths. The major region for this situation is the inherent variabilities in nucleosome DNA sequences, in the histone subtypes and their states of chemical modification and in the precise locations of nucleosomes. Such variabilities obscure the underlying principles that govern the packaging of DNA into the different structural states of nucleosomes and chromatin. The only way to elucidate these principles is to study the structures of nucleosomes and oligonucleosomes that are fully defined. They have largely achieved these objectives.

  18. Development of new methods for studying nanostructures using neutron scattering

    SciTech Connect

    Pynn, Roger

    2016-03-18

    The goal of this project was to develop improved instrumentation for studying the microscopic structures of materials using neutron scattering. Neutron scattering has a number of advantages for studying material structure but suffers from the well-known disadvantage that neutrons’ ability to resolve structural details is usually limited by the strength of available neutron sources. We aimed to overcome this disadvantage using a new experimental technique, called Spin Echo Scattering Angle Encoding (SESAME) that makes use of the neutron’s magnetism. Our goal was to show that this innovation will allow the country to make better use of the significant investment it has recently made in a new neutron source at Oak Ridge National Laboratory (ORNL) and will lead to increases in scientific knowledge that contribute to the Nation’s technological infrastructure and ability to develop advanced materials and technologies. We were successful in demonstrating the technical effectiveness of the new method and established a baseline of knowledge that has allowed ORNL to start a project to implement the method on one of its neutron beam lines.

  19. 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)

  20. 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.

  1. Time-resolved quasielastic neutron scattering studies of native photosystems.

    PubMed

    Pieper, Jörg

    2010-01-01

    The internal molecular dynamics of proteins plays an important role in a number of functional processes in native photosystems. Prominent examples include the photocycle of bacteriorhodopsin and electron transfer in the reaction center of plant photosystem II. In this regard, the recently developed technique of time-resolved quasielastic neutron scattering with laser excitation opens up new perspectives for the study of protein/membrane dynamics in specific functional states of even complex systems. The first direct observation of a functionally modulated protein dynamics has just recently been reported for the model system bacteriorhodopsin (Pieper et al., Phys. Rev. Lett. 100, 2008, 228103.), where a transient softening of the protein was observed on a timescale of approximately 1 ms along with the large-scale structural change in the M-intermediate of bacteriorhodopsin. In contrast, photosystem II membrane fragments with inhibited electron transfer show a suppression of protein dynamics approximately 160 mus after the actinic laser flash (Pieper and Renger, Biochemistry 48, 2009, 6111). This effect may reflect aggregation-like conformational changes capable of dissipation of excess excitation energy to prevent photodamage in the absence of Q(A)-->Q(B) electron transfer. These findings indicate that proteins exhibit a remarkable flexibility to accommodate different functional processes. This contribution will discuss methodical aspects, challenges, and recent applications of laser-excited, time-resolved quasielastic neutron scattering.

  2. The fluctuating ribosome: thermal molecular dynamics characterized by neutron scattering

    NASA Astrophysics Data System (ADS)

    Zaccai, Giuseppe; Natali, Francesca; Peters, Judith; Řihová, Martina; Zimmerman, Ella; Ollivier, J.; Combet, J.; Maurel, Marie-Christine; Bashan, Anat; Yonath, Ada

    2016-11-01

    Conformational changes associated with ribosome function have been identified by X-ray crystallography and cryo-electron microscopy. These methods, however, inform poorly on timescales. Neutron scattering is well adapted for direct measurements of thermal molecular dynamics, the ‘lubricant’ for the conformational fluctuations required for biological activity. The method was applied to compare water dynamics and conformational fluctuations in the 30 S and 50 S ribosomal subunits from Haloarcula marismortui, under high salt, stable conditions. Similar free and hydration water diffusion parameters are found for both subunits. With respect to the 50 S subunit, the 30 S is characterized by a softer force constant and larger mean square displacements (MSD), which would facilitate conformational adjustments required for messenger and transfer RNA binding. It has been shown previously that systems from mesophiles and extremophiles are adapted to have similar MSD under their respective physiological conditions. This suggests that the results presented are not specific to halophiles in high salt but a general property of ribosome dynamics under corresponding, active conditions. The current study opens new perspectives for neutron scattering characterization of component functional molecular dynamics within the ribosome.

  3. 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.

  4. 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.

  5. The fluctuating ribosome: thermal molecular dynamics characterized by neutron scattering

    PubMed Central

    Zaccai, Giuseppe; Natali, Francesca; Peters, Judith; Řihová, Martina; Zimmerman, Ella; Ollivier, J.; Combet, J.; Maurel, Marie-Christine; Bashan, Anat; Yonath, Ada

    2016-01-01

    Conformational changes associated with ribosome function have been identified by X-ray crystallography and cryo-electron microscopy. These methods, however, inform poorly on timescales. Neutron scattering is well adapted for direct measurements of thermal molecular dynamics, the ‘lubricant’ for the conformational fluctuations required for biological activity. The method was applied to compare water dynamics and conformational fluctuations in the 30 S and 50 S ribosomal subunits from Haloarcula marismortui, under high salt, stable conditions. Similar free and hydration water diffusion parameters are found for both subunits. With respect to the 50 S subunit, the 30 S is characterized by a softer force constant and larger mean square displacements (MSD), which would facilitate conformational adjustments required for messenger and transfer RNA binding. It has been shown previously that systems from mesophiles and extremophiles are adapted to have similar MSD under their respective physiological conditions. This suggests that the results presented are not specific to halophiles in high salt but a general property of ribosome dynamics under corresponding, active conditions. The current study opens new perspectives for neutron scattering characterization of component functional molecular dynamics within the ribosome. PMID:27849042

  6. 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.

  7. Neutron scattering studies in the actinide region. Progress report, August 1, 1992--July 31, 1993

    SciTech Connect

    Kegel, G.H.R.; Egan, J.J.

    1993-09-01

    This report discusses the following topics: Prompt fission neutron energy spectra for {sup 235}U and {sup 239}Pu; Two-parameter measurement of nuclear lifetimes; ``Black`` neutron detector; Data reduction techniques for neutron scattering experiments; Inelastic neutron scattering studies in {sup 197}Au; Elastic and inelastic scattering studies in {sup 239}Pu; and neutron induced defects in silicon dioxide MOS structures.

  8. Complete Monte Carlo Simulation of Neutron Scattering Experiments

    SciTech Connect

    Drosg, M.

    2011-12-13

    In the far past, it was not possible to accurately correct for the finite geometry and the finite sample size of a neutron scattering set-up. The limited calculation power of the ancient computers as well as the lack of powerful Monte Carlo codes and the limitation in the data base available then prevented a complete simulation of the actual experiment. Using e.g. the Monte Carlo neutron transport code MCNPX [1], neutron scattering experiments can be simulated almost completely with a high degree of precision using a modern PC, which has a computing power that is ten thousand times that of a super computer of the early 1970s. Thus, (better) corrections can also be obtained easily for previous published data provided that these experiments are sufficiently well documented. Better knowledge of reference data (e.g. atomic mass, relativistic correction, and monitor cross sections) further contributes to data improvement. Elastic neutron scattering experiments from liquid samples of the helium isotopes performed around 1970 at LANL happen to be very well documented. Considering that the cryogenic targets are expensive and complicated, it is certainly worthwhile to improve these data by correcting them using this comparatively straightforward method. As two thirds of all differential scattering cross section data of {sup 3}He(n,n){sup 3}He are connected to the LANL data, it became necessary to correct the dependent data measured in Karlsruhe, Germany, as well. A thorough simulation of both the LANL experiments and the Karlsruhe experiment is presented, starting from the neutron production, followed by the interaction in the air, the interaction with the cryostat structure, and finally the scattering medium itself. In addition, scattering from the hydrogen reference sample was simulated. For the LANL data, the multiple scattering corrections are smaller by a factor of five at least, making this work relevant. Even more important are the corrections to the Karlsruhe data

  9. 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.

  10. Quasielastic neutron scattering and microscopic dynamics of liquid ethylene glycol

    NASA Astrophysics Data System (ADS)

    Sobolev, O.; Novikov, A.; Pieper, J.

    2007-04-01

    Quasielastic neutron scattering (QENS) by liquid ethylene glycol was analyzed using different model approaches. It was found that approximation of the QENS spectra by a set of Lorentzian functions corresponding to the translational and rotational motions produce physically unrealistic results. At the same time, the Fourier transform of the stretched-exponential function exp(-( t/ τ) β) fits the experimental data well, and results of the fit are in good agreement with those obtained earlier for other systems. The stretching parameter β was found Q independent and shows weak temperature dependence. The mean relaxation time as a function of Q departs strongly from the simple diffusion low and can be approximated by a power law < τw> = τ0Q- γ with the exponent parameter γ = 2.4.

  11. Diffusion of water in bentonite clay: Neutron scattering study

    NASA Astrophysics Data System (ADS)

    Sharma, V. K.; Prabhudesai, S. A.; Dessai, R. Raut; Erwin Desa, J. A.; Mitra, S.; Mukhopadhyay, R.

    2013-02-01

    Diffusion of water confined in natural bentonite clay is studied using the quasi-elastic neutron scattering (QENS) technique. X-ray diffraction shows a well-defined crystalline structure of the clay with an interlayer spacing of 13 Å. The QENS experiment has been carried out on hydrated as well as dehydrated clay at 300 K. Significant quasi-elastic broadening was observed in case of hydrated bentonite clay whereas dehydrated clay did not show any broadening over the instrument resolution. Analysis of QENS data reveals that diffusion of water occurs through jump diffusion characterized by random distribution of jump lengths. Diffusion of water in clay is found to be hindered vis a vis bulk water.

  12. Event-Based Processing of Neutron Scattering Data

    DOE PAGES

    Peterson, Peter F.; Campbell, Stuart I.; Reuter, Michael A.; ...

    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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Small-angle neutron scattering study of polymeric micellar structures

    SciTech Connect

    Wu, G.; Chu, B. ); Schneider, D.K. )

    1994-11-17

    Polymeric micellar structures formed by a PEO-PPO-PEO copolymer in o-xylene in the presence of water were investigated by small-angle neutron scattering. In order to reveal the detailed micellar structure, different contrasts among the micellar core, the micellar shell, and the dispersing medium (background) were constructed by selectively changing the protonated/deuterated combination of water and xylene. The micellar structure could be well described by a core-shell structure with the scattering behavior of the micellar shell being very similar to that of a star polymer. The solubilized water existed not only in the micellar core but also in the micellar shell. The volume fraction of a copolymer segments in the micellar shell was rather low, being of the order of 0.2. There seemed to be no sharp interface between the micellar core and the micellar shell. 25 refs., 11 figs., 4 tabs.

  20. Observation of boson peaks by inelastic neutron scattering in polyolefins

    SciTech Connect

    Annis, B.K.; Lohse, D.J.; Trouw, F.

    1999-07-01

    Inelastic neutron scattering was used to probe the nature of the boson peak in atactic polypropylene (aPP), head-to-head polypropylene (hhPP), polyisobutylene (PIB) and a 1/1 mass ratio hhPP/PIB blend. Atactic polypropylene is among the most {open_quotes}fragile{close_quotes} of glass formers and was found to have a shoulder rather than the distinctive peak exhibited by the other three polymers. This difference is already apparent at 15 K where relaxations are not expected to occur. The results suggest that the fragility of hhPP is intermediate between aPP and PIB. Within this group of polymers which have similar chemical structures the position of the boson peak appears to correlate with the glass transition temperature and the cohesive energy density. The possibility of a correlation with chain stiffness as expressed by the characteristic ratio is also discussed. {copyright} {ital 1999 American Institute of Physics.}

  1. LANSCE (Los Alamos Neutron Scattering Center) target data collection system

    SciTech Connect

    Kernodle, A.K. )

    1988-01-01

    The Los Alamos Neutron Scattering Center (LANSCE) Target Data Collection System is the result of an effort to provide a base of information from which to draw conclusions on the performance and operational condition of the overall LANSCE target system. During the conceptualization of the system several purposes and goals were defined. A survey was made of custom as well as off the shelf hardware and software which was capable of meeting these goals. The first stage of this system was successfully implemented for the LANSCE run cycle 52. From the operational experience gained thus far with the LANSCE Target Data Collection System, it would appear as though this system will indeed meet all of the previously defined requirements that seem to develop after a new system is installed.

  2. 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

  3. Dynamics in viscous orthoterphenyl: Results from coherent neutron scattering

    NASA Astrophysics Data System (ADS)

    Bartsch, E.; Fujara, F.; Legrand, J. F.; Petry, W.; Sillescu, H.; Wuttke, J.

    1995-07-01

    We have measured coherent neutron scattering from deuterated orthoterphenyl on a spin echo and a backscattering spectrometer. In agreement with mode coupling theory, pair correlations decay in two steps and follow the same scaling laws as those found previously for self-correlations. The temperature evolution of the intermediate plateau is compatible with the previously established Tc=290 K. The spatial resolution has not been sufficient to fully resolve oscillations of parameters as functions of Q, which are predicted by mode coupling theory. Within this limitation, we find that the double peak structure of S(Q) is not expressed in the nonergodicity parameter fcQ and that the de Gennes narrowing is missing.

  4. Radiation damage study using small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Rétfalvi, E.; Török, Gy; Rosta, L.

    2000-03-01

    Nuclear radiation provides important changes in the microstructure of metallic components of nuclear power plant and research reactors, influencing their mechanical properties. The investigation of this problem has primary interest for the safety and life-time of such nuclear installations. For the characterization of this kind of nanostructures small angle neutron scattering technique is a very useful tool. We have carried out experiments on samples of irradiated reactor vessel material and welded components of VVER-440-type reactors on the SANS instrument at the Budapest Research Reactor. In our measurements irradiated as well as non-irradiated samples were compared and magnetic field was applied for viewing the magnetic structure effects of the materials. A clear modification of the structure due to irradiation was obtained. Our data were analyzed by the ITP92 code, the inverse Fourier transform program of O. Glatter [1].

  5. 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.

  6. Structural investigation of carbon/carbon composites by neutron scattering

    NASA Astrophysics Data System (ADS)

    Prem, Manfred; Krexner, Gerhard; Peterlik, Herwig

    2006-11-01

    Carbon/carbon (C/C) composite material was investigated by means of small-angle as well as wide-angle elastic neutron scattering. The C/C-composites were built up from bi-directionally woven fabrics from PAN-based carbon fibers. Pre-impregnation with phenolic resin was followed by pressure curing and carbonization at 1000 °C and a final heat treatment at either 1800 or 2400 °C. Measurements of the samples were performed in orientations arranging the carbon fibers, respectively, parallel and perpendicular to the incoming beam. Structural features of the fibers as well as the inherently existing pores are presented and the influence of the heat treatment is discussed. The results are compared to earlier X-ray investigations of carbon fibers and C/C-composites.

  7. 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

  8. Neutron Scattering Studies of Vapor Deposited Amorphous Ice

    NASA Astrophysics Data System (ADS)

    Kolesnikov, A. I.; Li, J.-C.; Dong, S.; Bailey, I. F.; Eccleston, R. S.; Hahn, W.; Parker, S. F.

    1997-09-01

    Inelastic neutron scattering spectra were measured for amorphous ice H2O and D2O produced by low-temperature and low-rate vapor deposition. The data show that the deposition produced the low-density amorphous form of ice, i.e., the high-density amorphous ice observed by x-ray [A. H. Narten, C. G. Venkatesh, and S. A. Rice, J. Chem. Phys. 64, 1106 (1976)] and electron diffraction [P. Jenniskens and D. F. Blake, Science 265, 753 (1994)] under similar conditions was not detected. This result was confirmed by separate neutron diffraction experiments. Vibrational spectra of the deposited amorphous ice were dissimilar to that of ice Ih/Ic, as was believed previously.

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

    DOE PAGES

    Bhowmik, Debsindhu; Shrestha, Utsab; Perera, Suchithranga M.d.c.; ...

    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

  10. 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.

  11. 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.

  12. 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.

  13. Neutron scatter studies of chromatin structures related to function

    SciTech Connect

    Not Available

    1990-01-01

    In the Progress Report for last year (7-1-88 to 6-30-89) we proposed to complete the following experiments: (1) Structure of TFIIIA/DNA complex, (2) Effect of histone acetylation on nucleosome structure, and (3) Location of lysine rich histone H5 on the nucleosome. Our major source of neutrons is LANSCE, LANL. However, for the period of this report LANSCE has been down between cycles of operation. Continuing neutron scatter studies have been carried out at the Institute Laue Langevin, Grenoble, France, on the trimmed nucleosome core particles. X-ray scatter studies have been carried out at DESY, Hamburg on the histone octamer and trimmed octamer. X-ray scatter studies have been performed also at LANL on proposed objectives. We have continued with the following of our research program; (i) assembly of fully characterized nucleosomes; (ii) effect of histone acetylation on nucleosomes; (iii) effect of full acetylation of H3 and H4 on nucleosome DNA linking number; (iv) assembly and characterization of defined minichromosomes; (v) neutron and X-ray scatter of the histone octamer and trimmed octamer; (vi) structural studies of human sperm chromatin, histones and protamines. 5 refs.

  14. Water dynamics in graphite oxide investigated with neutron scattering.

    PubMed

    Buchsteiner, Alexandra; Lerf, Anton; Pieper, Jörg

    2006-11-16

    Graphite oxide is an inorganic multilayer system that preserves the layered structure of graphite but not the conjugated bond structure. In the past few years, detailed studies of the static structure of graphite oxide were carried out. This was mainly done by NMR investigations and led to a new structural model of graphite oxide. The layer distance of graphite oxide increases with increasing humidity level, giving rise to different spacings of the carbon layers in the range from 6 to 12 A. As a consequence, different types of motions of water and functional groups appear. Information about the mobility of the water molecules is not yet complete but is crucial for the understanding of the structure of the carbon layers as well as the intercalation process. In this paper, the hydration- and temperature-dependent dynamic behavior of graphite oxide will be investigated by quasielastic neutron scattering using the time-of-flight spectrometer NEAT at the Hahn-Meitner-Institut Berlin. The character of the embedded water does not change over a wide range of hydration levels. Especially the interlayer water remains tightly bound and does not show any translational motion. In samples with excess water, however, the water is also distributed in noninterlayer voids, leading to the observation of additional motions of bulklike or confined water. The dynamic behavior of hydrated graphite oxide can be described by a consistent model that combines two two-site jump motions for the motions of the water molecules and the motions of OH groups.

  15. The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium

    PubMed Central

    Roach, Daniel L.; Ross, D. Keith; Gale, Julian D.; Taylor, Jon W.

    2013-01-01

    A new approach to the interpretation and analysis of coherent inelastic neutron scattering from polycrystals (poly-CINS) is presented. This article describes a simulation of the one-phonon coherent inelastic scattering from a lattice model of an arbitrary crystal system. The one-phonon component is characterized by sharp features, determined, for example, by boundaries of the (Q, ω) regions where one-phonon scattering is allowed. These features may be identified with the same features apparent in the measured total coherent inelastic cross section, the other components of which (multiphonon or multiple scattering) show no sharp features. The parameters of the model can then be relaxed to improve the fit between model and experiment. This method is of particular interest where no single crystals are available. To test the approach, the poly-CINS has been measured for polycrystalline aluminium using the MARI spectrometer (ISIS), because both lattice dynamical models and measured dispersion curves are available for this material. The models used include a simple Lennard-Jones model fitted to the elastic constants of this material plus a number of embedded atom method force fields. The agreement obtained suggests that the method demonstrated should be effective in developing models for other materials where single-crystal dispersion curves are not available. PMID:24282332

  16. Neutron scattering studies of disordered carbon anode materials

    NASA Astrophysics Data System (ADS)

    Papanek, P.; Kamitakahara, W. A.; Zhou, P.; Fischer, J. E.

    2001-09-01

    Carbon-based anodes show many promising properties in lithium-ion rechargeable batteries. So-called `disordered carbons' are characterized by a substantial amount of residual hydrogen, and exhibit large Li uptake capacities. We have employed a variety of neutron scattering techniques, coupled with computer simulations, to study the composition, local atomic structure, and vibrational dynamics of such materials. Radial distribution function analysis of neutron diffraction data, and incoherent inelastic scattering show that the structural motif is a planar graphene fragment, with edge carbons terminated by single hydrogen atoms, and random stacking between fragments. The vibrational spectra of the hydrogen-rich carbons are remarkably similar to the spectra of the polycyclic aromatic hydrocarbon coronene in the medium-frequency region. At low frequencies, only a boson peak is observed, characteristic for glassy and disordered materials, and this feature shifts upon doping. The results are consistent with two proposed mechanisms for Li capacity, one analogous to conventional intercalation but with Li on both sides of graphene fragments, the other involving bonding of Li to H-terminated edge carbons.

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

    PubMed

    Gu, X; Mildner, D F R

    2016-06-01

    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.

  18. Direct measurement of densification rate using a neutron scattering technique

    NASA Astrophysics Data System (ADS)

    Morris, E. M.; Wingham, D.

    2012-12-01

    A non-destructive method for measuring density, based on neutron-scattering, has been used in the dry snow area of the Greenland Ice Sheet to derive profiles of densification rate over periods ranging from a few days to 5 years. From these observations we have derived a constitutive law for the compaction of dry snow relating strainrate to stress, temperature and the "type" of snow, that is, whether the snow is part of a "winter" wind-compacted layer with rounded grains or a "summer" lower-density hoar layer. We suggest that the processes which allow compaction of the snow also promote sintering, by bringing the snow grains into closer proximity. Higher temperatures increase the initial densification rate for a snow element but also, over time, harden it more rapidly. The net result is a much-reduced apparent activation energy for snow densification, similar to that used by Herron and Langway in their empirical equation derived from ice core density profiles.

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

    SciTech Connect

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

    2016-05-16

    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. Furthermore, 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.

  20. Heparin's solution structure determined by small-angle neutron scattering.

    PubMed

    Rubinson, Kenneth A; Chen, Yin; Cress, Brady F; Zhang, Fuming; Linhardt, Robert J

    2016-12-01

    Heparin is a linear, anionic polysaccharide that is widely used as a clinical anticoagulant. Despite its discovery 100 years ago in 1916, the solution structure of heparin remains unknown. The solution shape of heparin has not previously been examined in water under a range of concentrations, and here is done so in D2 O solution using small-angle neutron scattering (SANS). Solutions of 10 kDa heparin-in the millimolar concentration range-were probed with SANS. Our results show that when sodium concentrations are equivalent to the polyelectrolyte's charge or up to a few hundred millimoles higher, the molecular structure of heparin is compact and the shape could be well modeled by a cylinder with a length three to four times its diameter. In the presence of molar concentrations of sodium, the molecule becomes extended to nearly its full length estimated from reported X-ray measurements on stretched fibers. This stretched form is not found in the presence of molar concentrations of potassium ions. In this high-potassium environment, the heparin molecules have the same shape as when its charges were mostly protonated at pD ≈ 0.5, that is, they are compact and approximately half the length of the extended molecules.

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

    DOE PAGES

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

    2016-05-16

    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 tomore » 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. Furthermore, 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.« less

  2. 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.

  3. ^3He neutron spin filters for polarized neutron scattering.

    NASA Astrophysics Data System (ADS)

    Chen, Wangchun; Borchers, Julie; Chen, Ying; O'Donovan, Kevin; Erwin, Ross; Lynn, Jeffrey; Majkrzak, Charles; McKenney, Sarah; Gentile, Thomas

    2006-03-01

    Polarized neutron scattering (PNS) is a powerful tool that probes the magnetic structures in a wide variety of magnetic materials. Polarized ^3He gas, produced by optical pumping, can be used to polarize or analyze neutron beams because of the strong spin dependence of the neutron absorption cross section for ^3He. Polarized ^3He neutron spin filters (NSF) have been of great interest in PNS community due to recent significant improvement of their performance. Here I will discuss successful applications using ^3He NSFs in polarized neutron reflectometry (PNR) and triple-axis spectrometry (TAS). In PNR, a ^3He NSF in conjunction with a position-sensitive detector allows for efficient polarization analysis of off-specular scattering over a broad range of reciprocal space. In TAS, a ^3He NSF in combination with a double focusing pyrolytic graphite monochromator provides greater versatility and higher intensity compared to a Heusler polarizer. Finally I will present the results from patterned magnetically-coupled thin films in PNR and our first ``proof-of-principle'' experiment in TAS, both of which were performed using ^3He NSF(s) at the NIST Center for Neutron Research.

  4. 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).

  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. 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.

  7. Precision Neutron Scattering Length Measurements with Neutron Interferometry

    NASA Astrophysics Data System (ADS)

    Huber, M. G.; Arif, M.; Jacobson, D. L.; Pushin, D. A.; Abutaleb, M. O.; Shahi, C. B.; Wietfeldt, F. E.; Black, T. C.

    2011-10-01

    Since its inception, single-crystal neutron interferometry has often been utilized for precise neutron scattering length, b, measurements. Scattering length data of light nuclei is particularly important in the study of few nucleon interactions as b can be predicted by two + three nucleon interaction (NI) models. As such they provide a critical test of the accuracy 2+3 NI models. Nuclear effective field theories also make use of light nuclei b in parameterizing mean-field behavior. The NIST neutron interferometer and optics facility has measured b to less than 0.8% relative uncertainty in polarized 3He and to less than 0.1% relative uncertainty in H, D, and unpolarized 3He. A neutron interferometer consists of a perfect silicon crystal machined such that there are three separate blades on a common base. Neutrons are Bragg diffracted in the blades to produce two spatially separate (yet coherent) beam paths much like an optical Mach-Zehnder interferometer. A gas sample placed in one of the beam paths of the interferometer causes a phase difference between the two paths which is proportional to b. This talk will focus on the latest scattering length measurement for n-4He which ran at NIST in Fall/Winter 2010 and is currently being analyzed.

  8. 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.

  9. 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.

  10. Progesterone and testosterone studies by neutron-scattering methods and quantum chemistry calculations

    NASA Astrophysics Data System (ADS)

    Holderna-Natkaniec, K.; Szyczewski, A.; Natkaniec, I.; Khavryutchenko, V. D.; Pawlukojc, A.

    Inelastic incoherent neutron scattering (IINS) and neutron diffraction spectra of progesterone and testosterone were measured simultaneously on the NERA spectrometer at the IBR-2 pulsed reactor in Dubna. Both studied samples do not indicate any phase transition in the temperature range from 20 to 290K. The IINS spectra have been transformed to the phonon density of states (PDS) in the one-phonon scattering approximation. The PDS spectra display well-resolved peaks of low-frequency internal vibration modes up to 600cm-1. The assignment of these modes was proposed taking into account the results of calculations of the structure and dynamics of isolated molecules of the investigated substances. The quantum chemistry calculations were performed by the semi-empirical PM3 method and at the restricted Hartree-Fock level with the 6-31* basis set. The lower internal modes assigned to torsional vibration of the androstane skeleton mix with the lattice vibrations. The intense bands in the PDS spectra in the frequency range from 150 to 300cm-1 are related to librations of structurally inequivalent methyl groups.

  11. D-D neutron-scatter measurements for a novel explosives-detection technique

    NASA Astrophysics Data System (ADS)

    Lehnert, A. L.; Flaska, M.; Kearfott, K. J.

    2012-11-01

    A series of measurements has been completed that provides a benchmark for Monte Carlo simulations related to an algorithm for explosives detection using active neutron interrogation. The original simulations used in algorithm development, based on land-sea cargo container screening, have been adapted to model active neutron interrogation of smaller targets. These smaller-scale measurements are easily accomplished in a laboratory environment. Benchmarking measurements were completed using a D-D neutron generator, two neutron detectors, as well as a variety of scatter media including the explosives surrogate melamine (C3H6N6). Measurements included 90°, 120°, or 150° neutron scatter geometries and variations in source-detector shielding, target presence, and target identity. Comparisons of measured and simulated neutron fluxes were similar, with correlation coefficients greater than 0.7. The simulated detector responses also matched very closely with the measured photon and neutron pulse height distributions, with correlation coefficients exceeding 0.9. The experiments and simulations also provided insight into potential application of the new method to the problem of explosives detection in small objects such as luggage and small packages.

  12. 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.

  13. 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; ...

    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

  14. 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.

  15. 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.

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

    PubMed

    Benedetto, Antonio; Kearley, Gordon J

    2016-10-05

    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.

  17. Concept for a time-of-flight Small Angle Neutron Scattering instrument at the European Spallation Source

    NASA Astrophysics Data System (ADS)

    Jaksch, S.; Martin-Rodriguez, D.; Ostermann, A.; Jestin, J.; Duarte Pinto, S.; Bouwman, W. G.; Uher, J.; Engels, R.; Frielinghaus, H.

    2014-10-01

    A new Small Angle Neutron Scattering instrument is proposed for the European Spallation Source. The pulsed source requires a time-of-flight analysis of the gathered neutrons at the detector. The optimal instrument length is found to be rather large, which allows for a polarizer and a versatile collimation. The polarizer allows for studying magnetic samples and incoherent background subtraction. The wide collimation will host VSANS and SESANS options that increase the resolution of the instrument towards μm and tens of μm, respectively. Two 1 m2 area detectors will cover a large solid angle simultaneously. The expected gains for this new instrument will lie in the range between 20 and 36, depending on the assessment criteria, when compared to up-to-date reactor based instruments. This will open new perspectives for fast kinetics, weakly scattering samples, and multi-dimensional contrast variation studies.

  18. 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

  19. 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.

  20. 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.

  1. Probing Spin Frustration in High-symmetry Magnetic Nanomolecules by Inelastic Neutron Scattering

    SciTech Connect

    Garlea, Vasile O; Nagler, Stephen E; Zarestky, Jerel L; Stassis, C.; Vaknin, D.; Kogerler, P.; McMorrow, D. F.; Niedermayer, C.; Tennant, D. A.; Lake, B.; Qiu, Y.; Exler, M.; Schnack, J.; Luban, M.

    2006-01-01

    Low temperature inelastic neutron scattering studies have been performed to characterize the low energy magnetic excitation spectrum of the magnetic nanomolecule {l_brace}Mo{sub 72}Fe{sub 30}{r_brace}. This unique highly symmetric cluster features spin frustration and is one of the largest discrete magnetic molecules studied to date by inelastic neutron scattering. The 30 s=5/2 Fe{sup III} ions, embedded in a spherical polyoxomolybdate molecule, occupy the vertices of an icosidodecahedron and are coupled via nearest-neighbor antiferromagnetic interactions. The overall energy scale of the excitation and the gross features of the temperature dependence of the observed neutron scattering are explained by a quantum model of the frustrated spin cluster. However, no satisfactory theoretical explanation is yet available for the observed magnetic field dependence.

  2. Characterization of the structure of polydisperse human low-density lipoprotein by neutron scattering.

    PubMed

    Meyer, D F; Nealis, A S; Bruckdorfer, K R; Perkins, S J

    1995-09-01

    Low-density lipoproteins (LDL) in plasma are constructed from a single molecule of apolipoprotein B-100 (M(r) 512000) in association with lipid (approximate M(r) 2-3 x 10(6)). The gross structure was studied using an updated pulsed-neutron camera LOQ with an area detector to establish the basis for the interpretation of structural changes seen during dynamic studies of LDL oxidation. Neutron-scattering data for LDL in 100% 2H2O buffers emphasize their external appearance. Guinier analysis on a continuous-flux neutron camera D17 revealed pronounced concentration-dependences in the radius of gyration, RG, and the intensity of forward scattering, I(0) (equivalent to the M(r) of LDL) between 0.5 and 11 mg of LDL protein/ml. LDL preparations from different donors gave different RG values. When extrapolated to zero concentration, RG values ranged between 8.3 and 10.6 nm and were linearly correlated with M(r), which is consistent with a spherical structure. The distance-distribution function P(r) in real space showed a single maximum at 9.1-10.9 nm, which is just under half the observed maximum dimension of 23.1 +/- 1.2 nm expected for a spherical structure. The neutron radial-density function p(r) exhibited a plateau of high and featureless density at the centre of LDL. LDL can be modelled by a polydisperse assembly of spheres with two internal densities and a mean radius close to 10.0 nm in a normal distribution of radii with a standard deviation of 2.0 nm. The data are consistent with recent electron-microscopy and ultracentrifugation data.(ABSTRACT TRUNCATED AT 250 WORDS)

  3. Small Angle Neutron Scattering at the National Institute of Standards and Technology

    PubMed Central

    Hammouda, B.; Krueger, S.; Glinka, C. J.

    1993-01-01

    The small angle neutron scattering technique is a valuable method for the characterization of morphology of various materials. It can probe inhomogeneities in the sample (whether occurring naturally or introduced through isotopic substitution) at a length scale from the atomic size (nanometers) to the macroscopic (micrometers) size. This work provides an overview of the small angle neutron scattering facilities at the National Institute of Standards and Technology and a review of the technique as it has been applied to polymer systems, biological macromolecules, ceramic, and metallic materials. Specific examples have been included. PMID:28053456

  4. Intermolecular associations in an equimolar formamide-water solution based on neutron scattering and DFT calculations.

    PubMed

    Abdelmoulahi, Hafedh; Ghalla, Houcine; Nasr, Salah; Darpentigny, Jacques; Bellissent-Funel, Marie-Claire

    2016-10-07

    In the present work, we have investigated the intermolecular associations of formamide with water in an equimolar formamide-water solution (FA-Water) by means of neutron scattering in combination with density functional theory calculations. The neutron scattering data were analyzed to deduce the structure factor SM(q) and the intermolecular pair correlation function gL(r). By considering different hydrogen bonded FA-Water associations, it has been shown that some of them describe well the local order in the solution. Natural bond orbital and atoms in molecules analyses have been performed to give more insight into the properties of hydrogen bonds involved in the more probable models.

  5. Neutron scattering studies of industry-relevant materials : connecting microscopic behavior to applied properties.

    SciTech Connect

    Loong, C.-K.

    1999-01-04

    Certain systems of oxides, nitrides and carbides have been recognized as the basic components of advanced materials for applications as engineering and electronic ceramics, catalysts, sensors, etc. under extreme environments. An understanding of the basic atomic and electronic properties of these systems will benefit enormously the industrial development, of new materials featuring tailored properties. We present an overview of neutron-scattering studies of the crystal phases, microstructure, phonon and magnetic excitations of key materials including rare-earth phosphates, phosphate glasses, nanostructured metal oxides, as well as silicon nitride and silicon carbide ceramics. A close collaboration among neutron-scattering experimentation, molecular-dynamics simulation and material synthesis is emphasized.

  6. 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.

  7. A Workshop on Methods for Neutron Scattering Instrument Design. Introduction and Summary

    SciTech Connect

    Hjelm, Rex P.

    1996-12-31

    The future of neutron and x-ray scattering instrument development and international cooperation was the focus of the workshop on ``Methods for Neutron Scattering Instrument Design`` September 23-25 at the E.O. Lawrence Berkeley National Laboratory. These proceedings are a collection of a portion of the invited and contributed presentations.

  8. 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...

  9. 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...

  10. 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...

  11. Investigating Structure and Dynamics of Proteins in Amorphous Phases Using Neutron Scattering.

    PubMed

    Castellanos, Maria Monica; McAuley, Arnold; Curtis, Joseph E

    2017-01-01

    In order to increase shelf life and minimize aggregation during storage, many biotherapeutic drugs are formulated and stored as either frozen solutions or lyophilized powders. However, characterizing amorphous solids can be challenging with the commonly available set of biophysical measurements used for proteins in liquid solutions. Therefore, some questions remain regarding the structure of the active pharmaceutical ingredient during freezing and drying of the drug product and the molecular role of excipients. Neutron scattering is a powerful technique to study structure and dynamics of a variety of systems in both solid and liquid phases. Moreover, neutron scattering experiments can generally be correlated with theory and molecular simulations to analyze experimental data. In this article, we focus on the use of neutron techniques to address problems of biotechnological interest. We describe the use of small-angle neutron scattering to study the solution structure of biological molecules and the packing arrangement in amorphous phases, that is, frozen glasses and freeze-dried protein powders. In addition, we discuss the use of neutron spectroscopy to measure the dynamics of glassy systems at different time and length scales. Overall, we expect that the present article will guide and prompt the use of neutron scattering to provide unique insights on many of the outstanding questions in biotechnology.

  12. 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

    2016-03-04

    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.

  13. 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.

  14. Probing photoinduced spin states in spin-crossover molecules with neutron scattering

    NASA Astrophysics Data System (ADS)

    Ridier, K.; Craig, G. A.; Damay, F.; Fennell, T.; Murrie, M.; Chaboussant, G.

    2017-03-01

    We report a neutron-scattering investigation of the spin-crossover compound [Fe (ptz) 6] (BF4)2 , which undergoes an abrupt thermal spin transition from high spin (HS), S =2 , to low spin (LS), S =0 , around 135 K. The HS magnetic state can be restored at low temperature under blue/green light irradiation. We have developed a specially designed optical setup for neutron scattering to address the magnetic properties of the light-induced HS state. By using neutron diffraction, we demonstrate that significant HS/LS ratios (of up to 60%) can be obtained with this experimental setup on a sample volume considered large (400 mg), while a complete recovery of the LS state is achieved using near-infrared light. Finally, with inelastic neutron scattering (INS) we have observed magnetic transitions arising from the photo-induced metastable HS S =2 state split by crystal-field and spin-orbit coupling. We interpret the INS data assuming a spin-only model with a zero-field splitting of the S =2 ground state. The obtained parameters are D ≈-1.28 ±0.03 meV and |E |≈0.08 ±0.03 meV. The present results show that in situ magnetic inelastic neutron-scattering investigations on a broad range of photomagnetic materials are now possible.

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

    DOE PAGES

    Casco, M. E.; Cheng, Y. Q.; Daemen, L. L.; ...

    2016-01-28

    In order to understand the behavior of industrial molecular separations, the gate-opening phenomenon in ZIFs are of paramount importance. 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.

  16. 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.

  17. 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

  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.; ...

    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. 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.

  20. 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.

  1. Anharmonic behavior in the multisubunit protein apoferritin as revealed by quasi-elastic neutron scattering.

    PubMed

    Telling, Mark T F; Neylon, Cameron; Kilcoyne, Susan H; Arrighi, Valeria

    2008-09-04

    Quasi-elastic neutron scattering (QENS) has been used to study the deviation from Debye-law harmonic behavior in lyophilized and hydrated apoferritin, a naturally occurring, multisubunit protein. Whereas analysis of the measured mean squared displacement (msd) parameter reveals a hydration-dependent inflection above 240 K, characteristic of diffusive motion, a hydration-independent inflection is observed at 100 K. The mechanism responsible for this low-temperature anharmonic response is further investigated, via analysis of the elastic incoherent neutron scattering intensity, by applying models developed to describe side-group motion in glassy polymers. Our results suggest that the deviation from harmonic behavior is due to the onset of methyl group rotations which exhibit a broad distribution of activated processes ( E a,ave = 12.2 kJ.mol (-1), sigma = 5.0 kJ x mol (-1)). Our results are likened to those reported for other proteins.

  2. 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.

  3. Solution properties of a CO{sub 2}-soluble fluoropolymer via small angle neutron scattering

    SciTech Connect

    McClain, J.B.; Combes, J.R.; Romack, T.J.; Canelas, D.A.; Betts, D.E.; Samulski, E.T.; DeSimone, J.M.; Londono, D.; Wignall, G.D.

    1996-01-31

    In this communication, we report the first characterization of solutions of a high molecular weight polymer in supercritical CO{sub 2} by small-angle neutron scattering (SANS). It is shown that small-angle neutron scattering gives key molecular parameters of an amorphous fluoropolymer in supercritical CO{sub 2}, i.e., the molecular weight, radius of gyration, and second virial coefficient, and thereby gives insights into a polymer chain`s behavior in this unique solvent. The positive sign of the second virial coefficients indicate that this medium is a good solvent - there is no evidence of a collapsed chain conformation. In fact, we conclude from the SANS data that, in CO{sub 2}, the poly(FOA) chain dimensions are expanded relative to those characteristic of its melt. 29 refs., 2 figs., 1 tab.

  4. 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)

  5. Neutron Scattering Study of Low Energy Magnetic Excitation in FeTeSe System

    NASA Astrophysics Data System (ADS)

    Xu, Zhijun; Wen, Jinsheng; Schneeloch, John; Matsuda, Masaaki; Christianson, A. D.; Gu, Genda; Zaliznyak, I. A.; Xu, Guangyong; Tranquada, J. M.; Birgeneau, R. J.

    2014-03-01

    We have performed neutron scattering and magnetization/transport measurements on a series of FeTe1-xSex system single crystals to study the interplay between magnetism and superconductivity. Comparing to pure FeTe1-xSex compounds, extra Fe and Ni/Cu doping on Fe-site can change physics properties of these samples, including resistivity, magnetization and superconducting properties. Our neutron scattering studies also show the Fe-site doping change low energy magnetic spectrum, including the magnetic excitations intensity, position and magnetic correlation length in these samples. On the other hand, the temperature dependence of the low energy magnetic fluctuations are also found to be different depending on the composition. This work is supported by the Office of Basic Energy Sciences, DOE.

  6. 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

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

    SciTech Connect

    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-vacancy distance in the anion sublattice of the fluorite-related structure of bismuth oxide.

  8. 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.

  9. 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

  10. 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.

  11. "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.

  12. 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.

  13. 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.

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

    PubMed

    Peterson, Vanessa K; Papadakis, Christine M

    2015-03-01

    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.

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

    SciTech Connect

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

    2016-01-28

    In order to understand the behavior of industrial molecular separations, the gate-opening phenomenon in ZIFs are of paramount importance. 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.

  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 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.

  18. Dynamics of water studied by coherent and incoherent inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Bellissent-Funel, M.-C.; Teixeira, J.

    1991-11-01

    This paper reviews the more recent results obtained on the dynamics of water by neutron scattering and shows that some information can be obtained by this technique at the microscopic level of the hydrogen bond. It also accounts for some very recent results obtained with the hydrated protein C-phycocyanin. Incoherent quasi-elastic and inelastic neutron scattering by water has been performed in a temperature range extending to the supercooled state. The analysis of the quasi-elastic spectrum separates two main components and gives two characteristic times, one of them being related to the hydrogen-bond lifetime. The inelastic spectra extend until 600 meV, i.e. covering the intramolecular vibration region, showing for the first time the stretching band. Collective excitations propagating at 3310 m s -1 have been observed by coherent inelastic neutron scattering. This result was predicted by previous computer molecular dynamics simulations of water. The data are interpreted as a manifestation of short wavelength collective modes propagating within patches of highly bonded water molecules, and distinct from the ordinary sound wave.

  19. Neutron scattering studies in the actinide region. Progress report, August 1, 1991--July 31, 1994

    SciTech Connect

    Kegel, G.H.R.; Egan, J.J.

    1994-09-01

    During the period August 1, 1991 to July 31, 1994 the authors report progress on the following: (a) prompt fission neutron energy spectra for {sup 235}U and {sup 239}Pu; (b) two-parameter measurement of nuclear lifetimes; (c) `black` neutron detector; (d) data reduction techniques for neutron scattering experiments; (e) elastic and inelastic neutron scattering studies in {sup 197}Au; (f) elastic and inelastic neutron scattering studies in {sup 239}Pu; (g) neutron induced defects in silicon dioxide MOS structures; (h) response of a {sup 235}U fission chamber near reaction thresholds; (i) efficiency calibration of a liquid scintillation detector using the WNR facility at LAMPF; (j) prompt fission neutron energy spectrum measurements below the incident neutron energy; (k) multi-parameter data acquisition system; (l) accelerator improvements; (m) non-DOE supported research. Eight Ph.D. dissertations and two M.S. theses were completed during the report period. Publications consisted of 6 journal articles, 10 conference proceedings, and 19 abstracts of presentations at scientific meetings. One invited talk was given.

  20. 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.

  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. Neutron Scattering Cross Section and Analyzing Power Measurements for LEAD-208 from 6 TO 10 Mev and Optical Model Analyses.

    NASA Astrophysics Data System (ADS)

    Roberts, Mark L.

    Differential cross sections and analyzing powers have been obtained for the scattering of neutrons from the ground and first excited states of ^ {208}Pb. These new measurements include differential cross sections for elastic and inelastic neutron scattering at 8.0 MeV, and analyzing powers for elastic and inelastic neutron scattering at 6.0, 7.0, 8.0, 9.0, and 10.0 MeV. These data complement earlier work performed at Triangle Universities Nuclear Laboratory (TUNL) for elastic scattering of neutrons from ^{208 }Pb at 10.0, 14.0, and 17.0 MeV. All data were obtained using the TUNL pulsed beam facility and time -of-flight spectrometer. The data have been corrected for the effects of finite geometry, flux attenuation, and multiple scattering. The present elastic scattering data have been combined with the previously measured TUNL data and data measured elsewhere in order to obtain a detailed and high accuracy data set for neutron elastic scattering from ^{208}Pb over the 4.0 to 40.0 MeV energy range. This comprehensive data set has been described using the spherical optical model in which constant geometry fits, energy-dependent geometry fits, and fits incorporating the dispersion relation were performed. Although the overall description of the elastic n+^ {208}Pb scattering data was reasonably good using the various optical potentials, small systematic discrepancies remained at the backward angles of both the cross section and analyzing power data, and no optical model solution based on conventional Woods-Saxon form factors was found which could describe all of the details seen in the scattering data. To relax the constraint of having a Woods-Saxon form factor, the real central part of the optical model potential was modified using a Fourier-Bessel expansion of the real central potential. Individual fits at 6.0, 7.0, 8.0, 9.0, and 10.0 MeV, and fits to the combined 6.0 to 10.0 MeV data set were obtained using a Fourier -Bessel expansion of the real central potential

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

    PubMed

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

    2016-10-01

    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.

  4. Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment

    NASA Astrophysics Data System (ADS)

    Palit, Swomitra; He, Lilin; Hamilton, William A.; Yethiraj, Arun; Yethiraj, Anand

    2017-03-01

    The effect of particles on the behavior of polymers in solution is important in a number of important phenomena such as the effect of "crowding" proteins in cells, colloid-polymer mixtures, and nanoparticle "fillers" in polymer solutions and melts. In this Letter, we study the effect of spherical inert nanoparticles (which we refer to as "crowders") on the diffusion coefficient and radius of gyration of polymers in solution using pulsed-field-gradient NMR and small-angle neutron scattering (SANS), respectively. The diffusion coefficients exhibit a plateau below a characteristic polymer concentration, which we identify as the overlap threshold concentration c⋆. Above c⋆, in a crossover region between the dilute and semidilute regimes, the (long-time) self-diffusion coefficients are found, universally, to decrease exponentially with polymer concentration at all crowder packing fractions, consistent with a structural basis for the long-time dynamics. The radius of gyration obtained from SANS in the crossover regime changes linearly with an increase in polymer concentration, and must be extrapolated to c⋆ in order to obtain the radius of gyration of an individual polymer chain. When the polymer radius of gyration and crowder size are comparable, the polymer size is very weakly affected by the presence of crowders, consistent with recent computer simulations. There is significant chain compression, however, when the crowder size is much smaller than the polymer radius gyration.

  5. 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

  6. Combining Diffusion NMR and Small-Angle Neutron Scattering Enables Precise Measurements of Polymer Chain Compression in a Crowded Environment.

    PubMed

    Palit, Swomitra; He, Lilin; Hamilton, William A; Yethiraj, Arun; Yethiraj, Anand

    2017-03-03

    The effect of particles on the behavior of polymers in solution is important in a number of important phenomena such as the effect of "crowding" proteins in cells, colloid-polymer mixtures, and nanoparticle "fillers" in polymer solutions and melts. In this Letter, we study the effect of spherical inert nanoparticles (which we refer to as "crowders") on the diffusion coefficient and radius of gyration of polymers in solution using pulsed-field-gradient NMR and small-angle neutron scattering (SANS), respectively. The diffusion coefficients exhibit a plateau below a characteristic polymer concentration, which we identify as the overlap threshold concentration c^{⋆}. Above c^{⋆}, in a crossover region between the dilute and semidilute regimes, the (long-time) self-diffusion coefficients are found, universally, to decrease exponentially with polymer concentration at all crowder packing fractions, consistent with a structural basis for the long-time dynamics. The radius of gyration obtained from SANS in the crossover regime changes linearly with an increase in polymer concentration, and must be extrapolated to c^{⋆} in order to obtain the radius of gyration of an individual polymer chain. When the polymer radius of gyration and crowder size are comparable, the polymer size is very weakly affected by the presence of crowders, consistent with recent computer simulations. There is significant chain compression, however, when the crowder size is much smaller than the polymer radius gyration.

  7. 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.

  8. 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

  9. 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.

  10. 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.

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

    DOE PAGES

    Gu, Xin; Cole, David R.; Rother, Gernot; ...

    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

  12. 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.; ...

    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

  13. 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.

  14. 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.

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

    PubMed Central

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

    2007-01-01

    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 H2O 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 H2–H2 distance of only 2.93 Å. This distance is much shorter than that in the solid/metallic hydrogen (3.78 Å), 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, Cu3[Co(CN)6]2 and Cu3(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

  16. Determination of self-diffusion coefficients by quasielastic neutron scattering measurements of levitated Ni droplets

    NASA Astrophysics Data System (ADS)

    Meyer, A.; Stüber, S.; Holland-Moritz, D.; Heinen, O.; Unruh, T.

    2008-03-01

    Conventional techniques to measure diffusion coefficients in liquid metals and alloys are hampered by buoyancy-driven convective fluid flow and chemical reactions of the liquids with container material. To overcome these obstacles we combined containerless processing via electromagnetic levitation with quasielastic neutron scattering. This combination allowed us to study the atomic self-motion in liquid nickel within a broad temperature range from 200K above to more than 200K below the melting point, in the metastable regime of an undercooled melt. Other than in liquid Sn the temperature dependence of the Ni self-diffusion coefficient is well described with an Arrhenius law.

  17. Dynamical properties of α-synuclein in soluble and fibrillar forms by Quasi Elastic Neutron Scattering.

    PubMed

    Bousset, Luc; Brewee, Clémence; Melki, Ronald; Migliardo, Federica

    2014-07-01

    In the present paper, Quasi Elastic Neutron Scattering (QENS) results, gathered at different energy resolution values at the ISIS Facility (RAL, UK), on α-synuclein in soluble and fibrillar forms as a function of temperature and exchanged wave-vector Q are shown. The measurements reveal a different dynamic behavior of the soluble and fibrillar forms of α-synuclein as a function of thermal stress. In more detail, the dynamics of each protein form reflects its own complex conformational heterogeneity. Furthermore, the effect of a well known bioprotectant, trehalose, that influences α-synuclein fibrillation, on both soluble and fibrillar forms of α-synuclein is discussed.

  18. 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.

  19. 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

  20. A New Method for the Determination of Biological Quarternary Structure by Neutron Scattering

    PubMed Central

    Engelman, Donald M.; Moore, Peter B.

    1972-01-01

    Determination of quaternary structure by neutron scattering is proposed. The method gives the identity and relative spatial position of each component of a complex, provided that the complex can be obtained in deuterated form and can be reconstituted from its separated parts. If two components are rich in hydrogen and if the rest of the complex is deuterated, the contrast in scattering power permits the measurement of the separation of the pair from an interference cross term. The structure is obtained by triangulation from a set of measured pair separations. PMID:4506067

  1. 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

  2. Dielectric Susceptibility of Liquid Water: Microscopic Insights from Coherent and Incoherent Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Arbe, A.; Malo de Molina, P.; Alvarez, F.; Frick, B.; Colmenero, J.

    2016-10-01

    The analysis of neutron scattering results on H dynamics (H2O ) and the dynamic structure factor (D2O ) around the intermolecular peak and at intermediate length scales in terms of the susceptibilities reveals three processes (diffusive, local relaxational and vibrational) at frequencies below 3 THz, to which the contributions commonly invoked in dielectric studies can be directly mapped. We achieve a unified description of the results from both techniques, clarifying the nature of the molecular motions involved in the dielectric spectra and their impact on the structural relaxation.

  3. 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}.

  4. Neutron Scattering Studies of Structural and Magnetic Excitations in Lamellar Copper Oxides — a Review

    NASA Astrophysics Data System (ADS)

    Birgeneau, Robert J.; Shirane, Gen

    The following sections are included: * INTRODUCTION * La2-xSrxCuO4 STRUCTURE AND LATTICE DYNAMICS * MAGNETIC ORDERING IN La2CuO4 * Stoichiometric Material * Lightly Doped La2CuO4 * 2D STATIC AND DYNAMIC SPIN CORRELATIONS IN La2CuO4 * SPIN CORRELATIONS IN INSULATING, METALLIC AND SUPERCONDUCTING La2-xSrxCuO4 * NEUTRON SCATTERING STUDIES OF La2NiO4 and La2CoO4 * ANTIFERROMAGNETISM IN YBa2Cu3O6+x * CONCLUSIONS * ACKNOWLEDGEMENTS * References

  5. 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.

  6. 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.

  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. 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

  9. Monte Carlo simulations of neutron-scattering instruments using McStas

    NASA Astrophysics Data System (ADS)

    Nielsen, K.; Lefmann, K.

    2000-06-01

    Monte Carlo simulations have become an essential tool for improving the performance of neutron-scattering instruments, since the level of sophistication in the design of instruments is defeating purely analytical methods. The program McStas, being developed at Risø National Laboratory, includes an extension language that makes it easy to adapt it to the particular requirements of individual instruments, and thus provides a powerful and flexible tool for constructing such simulations. McStas has been successfully applied in such areas as neutron guide design, flux optimization, non-Gaussian resolution functions of triple-axis spectrometers, and time-focusing in time-of-flight instruments.

  10. A small angle neutron scattering study of mica based glass-ceramics with applications in dentistry

    NASA Astrophysics Data System (ADS)

    Kilcoyne, S. H.; Bentley, P. M.; Al-Jawad, M.; Bubb, N. L.; Al-Shammary, H. A. O.; Wood, D. J.

    2004-07-01

    We are currently developing machinable and load-bearing mica-based glass-ceramics for use in restorative dental surgery. In this paper we present the results of an ambient temperature small angle neutron scattering (SANS) study of several such ceramics with chemical compositions chosen to optimise machinability and strength. The SANS spectra are all dominated by scattering from the crystalline-amorphous phase interface and exhibit Q-4 dependence (Porod scattering) indicating that, on a 100Å scale, the surface of the crystals is smooth.

  11. Study of structural irregularities of smectite clay systems by small-angle neutron scattering and adsorption

    NASA Astrophysics Data System (ADS)

    De Stefanis, A.; Tomlinson, A. A. G.; Steriotis, Th. A.; Charalambopoulou, G. Ch.; Keiderling, U.

    2007-04-01

    Small angle neutron scattering (SANS) and its contrast-matching variant are employed in order to determine structural properties (inter-pillar distances and mass/surface fractal dimensions of the clay layers and pillars) of a series of smectite natural clays (montmorillonite, beidellite, and bentonite) and their pillared and pillared/ion-exchanged analogues. Moreover, a comparative analysis with the adsorption data is carried out on the basis of a systematic study of the structural changes induced by a particular treatment or modification (e.g. pillaring) of the clay systems.

  12. 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.

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

    PubMed

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

    2016-07-01

    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 percent in ~10cm layer for any carbon depth profile is demonstrated using Monte-Carlo simulation (Geant4). Comparison of INS and dry combustion measurements confirms this conclusion. Thus, INS measurements give the value of this soil carbon parameter.

  14. Correlated atomic motions in liquid deuterium fluoride studied by coherent quasielastic neutron scattering.

    PubMed

    Fernandez-Alonso, F; McLain, S E; Taylor, J W; Bermejo, F J; Bustinduy, I; Ruiz-Martín, M D; Turner, J F C

    2007-06-21

    The collective dynamics of liquid deuterium fluoride are studied by means of high-resolution quasielastic and inelastic neutron scattering over a range of four decades in energy transfer. The spectra show a low-energy coherent quasielastic component which arises from correlated stochastic motions as well as a broad inelastic feature originating from overdamped density oscillations. While these results are at variance with previous works which report on the presence of propagating collective modes, they are fully consistent with neutron diffraction, nuclear magnetic resonance, and infrared/Raman experiments on this prototypical hydrogen-bonded fluid.

  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. 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.

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

    DOE PAGES

    Hong, Liang; Jain, Nitin; Cheng, Xiaolin; ...

    2016-10-14

    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.

  18. 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.

  19. 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.

  20. Impact of anisotropic atomic motions in proteins on powder-averaged incoherent neutron scattering intensities

    SciTech Connect

    Kneller, Gerald R.; Chevrot, Guillaume

    2012-12-14

    This paper addresses the question to which extent anisotropic atomic motions in proteins impact angular-averaged incoherent neutron scattering intensities, which are typically recorded for powder samples. For this purpose, the relevant correlation functions are represented as multipole series in which each term corresponds to a different degree of intrinsic motional anisotropy. The approach is illustrated by a simple analytical model and by a simulation-based example for lysozyme, considering in both cases the elastic incoherent structure factor. The second example shows that the motional anisotropy of the protein atoms is considerable and contributes significantly to the scattering intensity.

  1. 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

  2. Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

    SciTech Connect

    Specht, Eliot D; Ma, Jie; Delaire, Olivier A; Budai, John D; May, Andrew F; Karapetrova, Evguenia A.

    2015-01-01

    Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

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

    SciTech Connect

    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 carbon (Do-Do model).

  4. Direct Measure of the Dense Methane Phase in Gas Shale Organic Porosity by Neutron Scattering

    DOE PAGES

    Eberle, Aaron P. R.; King, Hubert E.; Ravikovitch, Peter I.; ...

    2016-08-30

    Here, we report the first direct measurements of methane density in shale gas using small-angle neutron scattering. At a constant pressure, the density of methane in the inorganic pores is similar to the gas bulk density of the system conditions. Conversely, the methane density is 2.1 ± 0.2 times greater in the organic mesopores. Furthermore, classical density functional theory calculations show that this excess density in the organic pores persists to elevated temperatures, typical of shale gas reservoir conditions, providing new insight into the hydrocarbon storage mechanisms within these reservoirs.

  5. Mobility of a Mononucleotide within a Lipid Matrix: A Neutron Scattering Study

    PubMed Central

    Misuraca, Loreto; Natali, Francesca; da Silva, Laura; Peters, Judith; Demé, Bruno; Ollivier, Jacques; Seydel, Tilo; Laux-Lesourd, Valerie; Haertlein, Michael; Zaccai, Giuseppe; Deamer, David; Maurel, Marie Christine

    2017-01-01

    An essential question in studies on the origins of life is how nucleic acids were first synthesized and then incorporated into compartments about 4 billion years ago. A recent discovery is that guided polymerization within organizing matrices could promote a non-enzymatic condensation reaction allowing the formation of RNA-like polymers, followed by encapsulation in lipid membranes. Here, we used neutron scattering and deuterium labelling to investigate 5′-adenosine monophosphate (AMP) molecules captured in a multilamellar phospholipid matrix. The aim of the research was to determine and compare how mononucleotides are captured and differently organized within matrices and multilamellar phospholipid structures and to explore the role of water in organizing the system to determine at which level the system becomes sufficiently anhydrous to lock the AMP molecules into an organized structure and initiate ester bond synthesis. Elastic incoherent neutron scattering experiments were thus employed to investigate the changes of the dynamic properties of AMP induced by embedding the molecules within the lipid matrix. The influence of AMP addition to the lipid membrane organization was determined through diffraction measurement, which also helped us to define the best working Q range for dynamical data analysis with respect to specific hydration. The use of different complementary instruments allowed coverage of a wide time-scale domain, from ns to ps, of atomic mean square fluctuations, providing evidence of a well-defined dependence of the AMP dynamics on the hydration level. PMID:28054992

  6. 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.

  7. New Results on CaH2 Thermal Neutron Scattering Cross Sections

    SciTech Connect

    Serot, O.

    2005-05-24

    Calcium hydride (CaH2) is a compound of interest in the frame of a current research program on the transmutation of long-lived nuclear wastes. Since CaH2 is relatively stable in liquid sodium, it is one possible material that can be used for local moderation of the neutron spectrum in fast neutron reactors such as PHENIX. In order to describe the moderated region from Monte Carlo and/or deterministic calculations, thermal neutron scattering data are needed. In particular, an adequate treatment of the thermal inelastic scattering cross sections for bound hydrogen is requested. The present work aims at the determination of these data. The first step was the measurement of the phonon frequency spectrum, which was carried out on the three axis spectrometer of the Institut Laue Langevin in Grenoble (France). This phonon frequency spectrum has already been published and so only a brief description of this measurement will be given here. Then, from physical grounds, the acoustic mode has been weighted relative to the optical modes in order to treat Hydrogen atoms bound in CaH2. The S({alpha},{beta}) scattering laws have been generated for various temperatures using the NJOY code working in the incoherent approximation and the Gaussian approximation. The deduced incoherent elastic and incoherent inelastic cross sections are shown and discussed. These new thermal neutron scattering data will be proposed in the JEFF3.1 European library.

  8. 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.

  9. Internal motions in proteins: A combined neutron scattering and molecular modelling approach

    NASA Astrophysics Data System (ADS)

    Bellissent-Funel, M.-C.

    2004-07-01

    It is well-known that water plays a major role in the stability and catalytic function of proteins. Both the effect of hydration water on the dynamics of proteins and that of proteins on the dynamics of water have been studied using inelastic neutron scatter- ing. Inelastic neutron scattering is the most direct probe of diffusive protein dynamics on the picosecond-nanosecond time-scale. We present here results relative to a photosynthetic globular protein, the C-phycocyanin, that can be obtained in protonated and deuterated forms. Diffusive motions have been studied using the protonated C-phycocyanin, protein. Molecular dynamics simulation and analytical theory have been combined to analyse the data and get a detailed description of diffusive motions for protein. The simulation-derived dynamic structure factors are in good agreement with experiment. The dynamical param- eters are shown to present a smooth variation with distance from the core of the protein. The collective dynamics has been investigated using the fully deuterated C-phycocyanin protein. Both the experimental and calculated spectra exhibit a dynamic relaxation with a characteristic time of about 10 ps.

  10. 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.

  11. Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

    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.

  12. 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.

  13. 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.

  14. Evidence of hydroxyl-ion deficiency in bone apatites: an inelastic neutron-scattering study.

    PubMed

    Loong, C K; Rey, C; Kuhn, L T; Combes, C; Wu, Y; Chen, S; Glimcher, M J

    2000-06-01

    The novelty of very large neutron-scattering intensity from the nuclear-spin incoherence in hydrogen has permitted the determination of atomic motion of hydrogen in synthetic hydroxyapatite and in deproteinated isolated apatite crystals of bovine and rat bone without the interference of vibrational modes from other structural units. From an inelastic neutron-scattering experiment, we found no sharp excitations characteristic of the vibrational mode and stretch vibrations of OH ions around 80 and 450 meV (645 and 3630 cm(-1)), respectively, in the isolated, deproteinated crystals of bone apatites; such salient features were clearly seen in micron- and nanometer-size crystals of pure hydroxyapatite powders. Thus, the data provide additional definitive evidence for the lack of OH(-) ions in the crystals of bone apatite. Weak features at 160-180 and 376 meV, which are clearly observed in the apatite crystals of rat bone and possibly in adult mature bovine bone, but to a much lesser degree, but not in the synthetic hydroxyapatite, are assigned to the deformation and stretch modes of OH ions belonging to HPO(4)-like species.

  15. 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

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

    SciTech Connect

    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 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. 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.

  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. 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. 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.

  1. Cryogen Free Ultra-Low Temperature Cryostat for Neutron Scattering Experiments

    NASA Astrophysics Data System (ADS)

    Downa, R. B. E.; Kirichek, O.; Manuel, P.; Keeping, J.; Bowden, Z. A.

    Most ultra-low temperature (below 1K) experiments at advanced neutron facilities are based on dilution and 3He refrigerator inserts used with Orange cryostats, or similar systems. However recent increases in liquid helium costs; caused by global helium supply problems, has raised significant concern about the affordability of such cryostats. Here we present the design and test results of a cryogen free top-loading cryostat which provides neutron scattering sample environment within the temperature range 1.25 - 300 K. The high cooling power of the cryostat 0.23 W at 1.9 K enables the operation of a dilution refrigerator insert in a continuous regime; which expands the low temperature margin of the temperature range to 35 mK. The cooling time of the dilution refrigerator insert is similar to one operated in an Orange cryostat. The main performance criteria such as base temperature, cooling power, and circulation rate are compatible with the technical specification of a standard dilution refrigerator. In fact the system offers operating parameters very similar to those of an Orange cryostat, but without the complication of cryogens. The first scientific results obtained in an ultra-low temperature neutron scattering experiment with this system are also going to be discussed.

  2. Bilayer thickness in unilamellar phosphatidylcholine vesicles: small-angle neutron scattering using contrast variation

    NASA Astrophysics Data System (ADS)

    Kučerka, N.; Uhríková, D.; Teixeira, J.; Balgavý, P.

    2004-07-01

    The thickness of the lipid bilayer in extruded unilamellar vesicles prepared from synthetic 1,2-diacyl-sn-glycero-3-phosphorylcholines with monounsaturated acyl chains (diCn:1PC, n=14-22) was studied at 30°C in the small-angle neutron scattering (SANS) experiment. Several contrasts of the neutron scattering length density between the aqueous phase and phospholipid bilayer of vesicles were used. The experimental data were evaluated using the small-angle form of the Kratky-Porod approximation ln[I(q)q2] vs. q2 of the SANS intensity I(q) in the appropriate range of scattering vector values q to obtain the bilayer radius of gyration Rg and its extrapolated value at infinite scattering contrast Rginf. The bilayer thickness parameter evaluated from a linear approximation of dependence of gyration radius on the inverse contrast was then obtained without using any bilayer structure model. The dependence of the thickness parameter dg≅120.5Rginf on the number n of acyl chain carbons was found to be linear with a slope of 1.8+/-0.2Å per one acyl chain carbon. This slope can be used in bilayer-protein interaction studies.

  3. 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.

  4. 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.

  5. Magnetic Excitations in Transition-metal Oxides Studied by Inelastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Braden, M.

    2008-03-01

    Inelastic neutron scattering using a triple axis spectrometer is a very efficient tool to analyze magnetic excitations. We will discuss several recent experiments on transition-metal oxides where orbital degrees of freedom play an important role. Different kinds of experimental techniques including longitudinal and spherical polarization analysis were used in order to determine not only magnon frequencies but also polarization vectors. In layered ruthenates bands of different orbital character contribute to the magnetic excitations which are of both, ferromagnetic and antiferromagnetic, character. The orbital dependent magnetic excitations seem to play different roles in the superconducting pairing as well as in the metamagnetism . In manganates the analysis of the magnon dispersion in the charge and orbital ordered phase yields direct insight into the microscopic coupling of orbital and magnetic degrees of freedom and helps understanding, how the switching between metallic and insulating phases in manganates may occur. In multiferroic TbMnO3 the combination of our polarized neutron scattering results with the infrared measurements identifies a soft collective excitation of hybridized magnon-phonon character.

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

    SciTech Connect

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

    2014-03-01

    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.

  8. 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.

  9. The boson peak of amyloid fibrils: probing the softness of protein aggregates by inelastic neutron scattering.

    PubMed

    Schirò, G; Vetri, V; Andersen, C B; Natali, F; Koza, M M; Leone, M; Cupane, A

    2014-03-20

    Proteins and polypeptides are characterized by low-frequency vibrations in the terahertz regime responsible for the so-called "boson peak". The shape and position of this peak are related to the mechanical properties of peptide chains. Amyloid fibrils are ordered macromolecular assemblies, spontaneously formed in nature, characterized by unique biological and nanomechanical properties. In this work, we investigate the effects of the amyloid state and its polymorphism on the boson peak. We used inelastic neutron scattering to probe low-frequency vibrations of the glucagon polypeptide in the native state and in two different amyloid morphologies in both dry and hydrated sample states. The data show that amyloid fibril formation and hydration state affect the softness of the polypeptide not only by changing the distribution of vibrational modes but also, and most significantly, the dissipative mechanisms of collective low-frequency vibrations provided by water-protein and protein-protein interactions. We show how the morphology of the fibril is able to tune these effects. Atomic fluctuations were also measured by elastic neutron scattering. The data confirm that any effect of protein aggregation on fluctuation amplitudes is essentially due to changes in surface exposure to hydration water. The results demonstrate the importance of protein-protein and protein-water interactions in the dynamics and mechanics of amyloid fibrils.

  10. Theory of inelastic neutron scattering in a field-induced spin-nematic state

    NASA Astrophysics Data System (ADS)

    Smerald, Andrew; Ueda, Hiroaki T.; Shannon, Nic

    2015-05-01

    We develop a theory of spin excitations in a field-induced spin-nematic state, and use it to show how a spin-nematic order can be indentified using inelastic neutron scattering. We concentrate on two-dimensional frustrated ferromagnets, for which a two-sublattice, bond-centered spin-nematic state is predicted to exist over a wide range of parameters. First, to clarify the nature of spin-excitations, we introduce a soluble spin-1 model, and use this to derive a continuum field theory, applicable to any two-sublattice spin-nematic state. We then parameterize this field theory, using diagrammatic calculations for a realistic microscopic model of a spin-1/2 frustrated ferromagnet, and show how it can be used to make predictions for inelastic neutron scattering. As an example, we show quantitative predictions for inelastic scattering of neutrons from BaCdVO(PO 4)2 , a promising candidate to realize a spin-nematic state at an achievable h ˜4 T. We show that in this material it is realistic to expect a ghostly Goldstone mode, signalling spin-nematic order, to be visible in experiment.

  11. UA/ORNL Collaboration: Neutron Scattering Studies of Antiferromagnetic Films, Final Report

    SciTech Connect

    Mankey, Gary J.

    2006-07-26

    The work reported here was a collaborative project between the research groups of Dr. J.L. Robertson at Oak Ridge National Laboratory and Dr. G.J. Mankey at the University of Alabama. The main thrust is developing neutron optical devices and materials for the study of magnetic thin films and interfaces. The project is particularly timely, since facility upgrades are currently underway at the High Flux Isotope Reactor. A new neutron optical device, a multicrystal analyzer, was designed and built to take maximum advantage of the increased flux that the upgraded beamlines at HFIR will provide. This will make possible detailed studies of the magnetic structure of thin films, multilayers, and interfaces that are not feasible at present. We performed studies of the antiferromagnetic order in thin films and crystals using neutron scattering, determined magnetic structures at interfaces with neutron reflectometry and measured order in magnetic dispersions using small angle neutron scattering. The collaboration has proved fruitful: generating eleven publications, contributing to the training of a postdoc who is now on staff at the High Flux Isotope Reactor and providing the primary support for two recent Ph.D. recipients. The collaboration is still vibrant, with anticipated implementation of the multicrystal analyzer on one of the new cold source beamlines at the High Flux Isotope Reactor.

  12. Direct Observation of Neutron Scattering in MoNA Scintillator Detectors

    NASA Astrophysics Data System (ADS)

    Rogers, W. F.; Mosby, S.; Frank, N.; Kuchera, A. N.; Thoennessen, M.; MoNA Collaboration

    2017-01-01

    Monte Carlo simulations provide an important tool for the interpretation of neutron scattering data in the MoNA and LISA arrays at NSCL. Neutron energy and trajectory are determined by time of flight and position of first light produced in the array. Neutrons elastically scattered from H and inelastically from C typically produce light above detector threshold, while those elastically scattered from C produce light below threshold (``dark scattering'') and are redirected in flight, thus lowering energy and trajectory resolution. In order to test the effectiveness of our Geant4/MENATE_R simulations, we conducted an experiment at the LANSCE facility at Los Alamos National Laboratory to observe scattering of individual neutrons with well defined energy and trajectory in 16 MoNA detector bars arranged in two different stack geometries. Neutrons with energies ranging from 0.5 to 800 MeV emerged from a 3 mm collimator in the 90m shed on the WNR 4FP15L flight path to enter the array at a well defined point. Several features of neutron scattering are compared with simulation predictions, including hit multiplicity, scattering angle, mean distance between scatters, and the effect of dark scatter redirection. Results to date will be presented. Work supported by NSF Grant PHY-1506402.

  13. Investigation of phonon-like excitation in hydrated protein powders by neutron scattering

    NASA Astrophysics Data System (ADS)

    Chu, Xiang-Qiang (Rosie); Mamontov, Eugene; O'Neill, Hugh; Zhang, Qiu; Kolesnikov, Alexander

    2013-03-01

    Detecting the phonon dispersion relations in proteins is essential for understanding the intra-protein dynamical behavior. Such study has been attempted by X-ray in recent years. However, for such detections, neutrons have significant advantages in resolution and time-efficiency compare to X-rays. Traditionally the collective motions of atoms in protein molecules are hard to detect using neutrons, because of high incoherent scattering background from intrinsic hydrogen atoms in the protein molecules. The recent availability of a fully deuterated green fluorescent protein (GFP) synthesized by the Bio-deuteration Lab at ORNL opens new possibilities to probe collective excitations in proteins using inelastic neutron scattering. Using a direct time-of-flight Fermi chopper neutron spectrometer, we obtained a full map of the meV phonon-like excitations in the fully deuterated protein. The Q range of the observed excitations corresponds to the length scale close to the size of the secondary structures of proteins and reflects the collective intra-protein motions. Our results show that hydration of GFP seems to harden, not soften, the collective motions. This result is counterintuitive but in agreement with the observations by previous neutron scattering experiments. Sample preparation was supported by facilities operated by the Center for Structural Molecular Biology at ORNL which is supported by the U.S. DOE, Office of Science, Office of Biological and Environmental Research Project ERKP291.

  14. Neutron scattering studies on dUTPase complex in the presence of bioprotectant systems

    NASA Astrophysics Data System (ADS)

    Varga, B.; Migliardo, F.; Takacs, E.; Vertessy, B.; Magazù, S.; Mondelli, C.

    2008-04-01

    The aim of the present work is to investigate the chemical physics mechanisms of protein stabilization by homologous disaccharides (trehalose, maltose and sucrose). On this purpose the structural and dynamical properties of dUTPase-inhibitor candidate and dUTPase-inhibitor candidate/disaccharide mixtures have been investigated by elastic neutron scattering (ENS), quasi-elastic neutron scattering (QENS) and photon correlation spectroscopy (PCS). The decrease in the ENS intensity profiles vs temperature for the disaccharide-water mixtures is less marked in the case of trehalose/water mixture. This indicates that trehalose shows a larger structural resistance to temperature changes and a higher "rigidity" in comparison with maltose/H 2O and sucrose/H 2O mixtures. In addition the protein/hydrated-disaccharide mixtures show a linear dependence between the solvent viscosity and the local mean-square displacement of hydrated dUTpase/disaccharide systems. This result shows that the protein dynamics is coupled with that of the surrounding matrix. Furthermore, QENS results on the binary disaccharide-H 2O/D 2O mixtures indicate that the water dynamics is affected by all the disaccharides and particularly by trehalose. Finally, PCS findings indicate that the protein hydrodynamic radius in solution does not change at low disaccharide concentrations, while reveal, at high disaccharide concentration, a breakdown of the Stokes-Einstein law. The experimental findings are discussed and interpreted in the frame of the current theories.

  15. A Computational Approach for Modeling Neutron Scattering Data from Lipid Bilayers

    DOE PAGES

    Carrillo, Jan-Michael Y.; Katsaras, John; Sumpter, Bobby G.; ...

    2017-01-12

    Biological cell membranes are responsible for a range of structural and dynamical phenomena crucial to a cell's well-being and its associated functions. Due to the complexity of cell membranes, lipid bilayer systems are often used as biomimetic models. These systems have led to signficant insights into vital membrane phenomena such as domain formation, passive permeation and protein insertion. Experimental observations of membrane structure and dynamics are, however, limited in resolution, both spatially and temporally. Importantly, computer simulations are starting to play a more prominent role in interpreting experimental results, enabling a molecular under- standing of lipid membranes. Particularly, the synergymore » between scattering experiments and simulations offers opportunities for new discoveries in membrane physics, as the length and time scales probed by molecular dynamics (MD) simulations parallel those of experiments. We also describe a coarse-grained MD simulation approach that mimics neutron scattering data from large unilamellar lipid vesicles over a range of bilayer rigidity. Specfically, we simulate vesicle form factors and membrane thickness fluctuations determined from small angle neutron scattering (SANS) and neutron spin echo (NSE) experiments, respectively. Our simulations accurately reproduce trends from experiments and lay the groundwork for investigations of more complex membrane systems.« less

  16. 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.; ...

    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.

  17. 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.

  18. Mirror nuclei 3H and 3He binding energies difference and low energy parameters of neutron-neutron scattering

    NASA Astrophysics Data System (ADS)

    Babenko, V. A.; Petrov, N. M.

    2015-07-01

    A relationship between the binding energy difference for the mirror nuclei 3H and 3He and the low energy parameters of neutron-neutron and proton-proton scattering is established. The experimental values for the difference of 3H and 3He binding energies and the low-energy proton-proton scattering parameters are used to obtain the values for the neutron-neutron scattering length a nn = -18.38(55) fm and the effective range r nn = 2.84(4) fm. The calculated neutron-neutron scattering length is in good agreement with one of the two well-known and differing experimental values of this quantity.

  19. Brockhouse and others: Neutron Scattering and Condensed Matter Physics at Chalk River Labs

    NASA Astrophysics Data System (ADS)

    Svensson, Eric

    2004-03-01

    Bertram Brockhouse, in brilliant, pioneering work carried out during the period 1950-1962 at Chalk River Laboratories, laid the foundation for the field of inelastic neutron scattering. Bert invented/developed an abundance of new instrumentation (most notably the Triple Axis Crystal Spectrometer) and techniques (most notably the Constant-Q Method) and he and his collaborators carried out a truly impressive number of ground breaking measurements. These included the first determination of phonon dispersion curves (in aluminum in 1955, with Alec Stewart), the first determination of a magnon dispersion curve (in magnetite in 1958), the first measurements of phonons in semiconductors, alkali halides and several other metals, the first measurements of magnons in a metal (cobalt), and the first observation of a Kohn anomaly. Bert Brockhouse was a great scientist with an amazing intuition, but, as he regularly emphasized, the terrific atmosphere for scientific research at Chalk River Labs as well as the outstanding technical support staff and facilities were essential ingredients of his success. He also had unlimited access to, in succession, the NRX and NRU reactors which were, when they were commissioned (in 1947 and 1957) and for several years thereafter, the best research reactors in the world. Bert's accomplishments were ultimately recognized by the 1994 Nobel Prize in Physics, which he shared with Clifford Shull of the United States, Cliff having laid the foundation for the field of elastic neutron scattering. My presentation will focus strongly on the work of Brockhouse, but I will also cover several highlights from the Chalk River program of neutron scattering studies on liquid helium, started in 1952 by Dave Henshaw and Don Hurst. (Don Hurst was the person who hired Bert Brockhouse and charged him with "finding something interesting to do with neutrons".) The helium program, now running almost continuously for half a century, has been a major focus of my own

  20. Membrane Structure Studies by Means of Small-Angle Neutron Scattering (SANS)

    SciTech Connect

    Knott, R. B.

    2008-03-17

    The basic model for membrane structure--a lipid bilayer with imbedded proteins--was formulated 35 years ago, however the detailed structure is still under active investigation using a variety of physical, chemical and computational techniques. Every biologically active cell is encapsulated by a plasma membrane with most cells also equipped with an extensive intracellular membrane system. The plasma membrane is an important boundary between the cytoplasm of the cell and the external environment, and selectively isolates the cell from that environment. Passive diffusion and/or active transport mechanisms are provided for water, ions, substrates etc. which are vital for cell metabolism and viability. Membranes also facilitate excretion of substances either as useful cellular products or as waste. Despite their complexity and diverse function, plasma membranes from quite different cells have surprisingly similar compositions. A typical membrane structure consists of a phospholipid bilayer with a number of proteins scattered throughout, along with carbohydrates (glycoproteins), glycolipids and sterols. The plasma membranes of most eukaryotic cells contain approximately equal weights of lipid and protein, which corresponds to about 100 lipid molecules per protein molecule. Clearly, lipids are a major constituent and the study of their structure and function in isolation provides valuable insight into the more complex intact multicomponent membrane. The membrane bound protein is the other major constituent and is a very active area of research for a number of reasons including the fact that over 60% of modern drugs act on their receptor sites. The interaction between the protein and the supporting lipid bilayer is clearly of major importance. Neutron scattering is a powerful technique for exploring the structure of membranes, either as reconstituted membranes formed from well characterised lipids, or as intact membranes isolated from selected biological systems. A brief

  1. 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

  2. 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

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Portraying entanglement between molecular qubits with four-dimensional inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Garlatti, E.; Guidi, T.; Ansbro, S.; Santini, P.; Amoretti, G.; Ollivier, J.; Mutka, H.; Timco, G.; Vitorica-Yrezabal, I. J.; Whitehead, G. F. S.; Winpenny, R. E. P.; Carretta, S.

    2017-02-01

    Entanglement is a crucial resource for quantum information processing and its detection and quantification is of paramount importance in many areas of current research. Weakly coupled molecular nanomagnets provide an ideal test bed for investigating entanglement between complex spin systems. However, entanglement in these systems has only been experimentally demonstrated rather indirectly by macroscopic techniques or by fitting trial model Hamiltonians to experimental data. Here we show that four-dimensional inelastic neutron scattering enables us to portray entanglement in weakly coupled molecular qubits and to quantify it. We exploit a prototype (Cr7Ni)2 supramolecular dimer as a benchmark to demonstrate the potential of this approach, which allows one to extract the concurrence in eigenstates of a dimer of molecular qubits without diagonalizing its full Hamiltonian.

  12. 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.}

  13. 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.

  14. Aggregates structure analysis of petroleum asphaltenes with small-angle neutron scattering.

    SciTech Connect

    Tanaka, R.; Hunt, J. E.; Winans, R. E.; Thiyagarajan, P.; Sato, S.; Takanohashi, T.; Idemitsu Kosan Co.; National Institute of Advanced Industrial Science and Technology

    2003-01-01

    The objective of this study is to examine changes in the structures of petroleum asphaltene aggregates in situ with small-angle neutron scattering (SANS). Asphaltenes were isolated from three different crude oils: Maya, Khafji, and Iranian Light. An aliquot of the 5 wt % asphaltene solution in deuterated Decalin, 1-methylnaphthalene, or quinoline was loaded in a special stainless steel cell for SANS measurements. SANS data measured at various temperatures from 25 to 350 {sup o}C showed various topological features different with asphaltene or solvent species. A fractal network was formed only with asphaltene of Maya in Decalin, and it remained even at 350 {sup o}C. In all of the solvents, asphaltenes aggregate in the form of a prolate ellipsoid with a high aspect ratio at 25 {sup o}C and got smaller with increasing temperature. That became a compact sphere with the size of around 25 {angstrom} in radius at 350 {sup o}C.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Small angle neutron scattering (SANS and V-SANS) study of asphaltene aggregates in crude oil.

    PubMed

    Headen, Thomas F; Boek, Edo S; Stellbrink, Jörg; Scheven, Ulrich M

    2009-01-06

    We report small angle neutron scattering (SANS) experiments on two crude oils. Analysis of the high-Q SANS region has probed the asphaltene aggregates in the nanometer length scale. We find that the radius of gyration decreases with increasing temperature. We show that SANS measurements on crude oils give similar aggregate sizes to those found from SANS measurements of asphaltenes redispersed in deuterated toluene. The combined use of SANS and V-SANS on crude oil samples has allowed the determination of the radius of gyration of large scale asphaltene aggregates of approximately 0.45 microm. This has been achieved by the fitting of Beaucage functions over two size regimes. Analysis of the fitted Beaucage functions at very low-Q has shown that the large scale aggregates are not simply made by aggregation of all the smaller nanoaggregates. Instead, they are two different aggregates coexisting.

  3. Inelastic neutron scattering study of spin-wave from single crystal BiFeO3

    NASA Astrophysics Data System (ADS)

    Xu, Guangyong; Xu, Zhijun; Wen, Jinsheng; Stone, Matthew; Gu, Genda; Shapiro, Stephen; Birgeneau, R. J.; Stock, Chris; Gehring, Peter

    2012-02-01

    BiFeO3 is one of the most promising multiferroic materials for device applications in spintronics and memory devices. There have been a number of studies on electric field tuning of antiferromagnetic domains, as well as possible E-field control of spin-waves in this material. The potential of controlling spin dynamics using electric field is extremely appealing. However, so far there have been very limited work on the direct measurements of spin-waves in BiFeO3, mostly due to lack of large size single crystals. We will present our recent inelastic neutron scattering studies on a single crystal BiFeO3, showing the full spin-wave spectrum in three-dimensions. A classical spin-wave model can be used to describe the results in details. The coupling parameters and spin-wave velocities have been obtained, and are in good agreements with those obtained in Raman measurements.

  4. Magnetic relaxations in a Tb-based single molecule magnet studied by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Kofu, Maiko; Kajiwara, Takashi; Gardner, Jason S.; Simeoni, Giovanna G.; Tyagi, Madhusudan; Faraone, Antonio; Nakajima, Kenji; Ohira-Kawamura, Seiko; Nakano, Motohiro; Yamamuro, Osamu

    2013-12-01

    By using ac magnetic susceptibility and quasielatic neutron scattering (QENS) techniques, we have investigated a magnetization relaxation phenomenon of a rare-earth based single molecule magnet, TbCuC19H20N3O16. We clearly identified and characterized two magnetic relaxations. The slower relaxation observed in the ac susceptibility is at the ms timescale around T=2 K and its activation energy is 16 K. On the other hand, the faster relaxation in the QENS measurements occurs on the timescale between ns and ps with activation energy of 174 K. The slower relaxation may occur through thermally activated tunneling among magnetic substates. We discuss two possible origins for the faster relaxation; one is a thermally activated tunneling between the higher excited states, the other is the magnetic relaxation coupled with the motion of ligands around the magnetic ions. This is the first clear observation of magnetic relaxation on the single molecule magnet revealed by QENS.

  5. Multiple magnetic scattering in small-angle neutron scattering of Nd-Fe-B nanocrystalline magnet

    NASA Astrophysics Data System (ADS)

    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

    2016-06-01

    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.

  6. Self-Assembly of Pluronic Block Copolymers in Solutions: Simulation and Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Zhang, Zhe; Hong, Kunlun; Do, Changwoo; Biology and Soft-Matter Division, Oak Ridge National Laboratory Team; Chemical Science Division, Oak Ridge National Laboratory Team

    2014-03-01

    Poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymers in water solution display various phase behaviors such as micellar, lamellar, and hexagonal phases and have been of great interest to researchers for their wide range of applications including templates of various nanostructures in solar cell and transportation of nanoparticles in drug delivery. In this study, we combined density functional theory-based mesoscale simulation and small-angle neutron scattering (SANS) experiments to investigate equilibrium structures of L62/water systems at different concentrations. Various simulation parameters found in the literature have been revisited with the experimental findings. Scattering experiments were found to be an excellent. This research is supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Energy Division.

  7. 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.

  8. Neutrons scattering studies in the actinide region. Progress report, August 1, 1991--July 31, 1992

    SciTech Connect

    Kegel, G.H.R.; Egan, J.J.

    1992-09-01

    During the report period were investigated the following areas: prompt fission neutron energy spectra measurements; neutron elastic and inelastic scattering from {sup 239}Pu; neutron scattering in {sup 181}Ta and {sup 197}Au; response of a {sup 235}U fission chamber near reaction thresholds; two-parameter data acquisition system; ``black`` neutron detector; investigation of neutron-induced defects in silicon dioxide; and multiple scattering corrections. Four Ph.D. dissertations and one M.S. thesis were completed during the report period. Publications consisted of three journal articles, four conference papers in proceedings, and eleven abstracts of presentations at scientific meetings. There are currently four Ph.D. and one M.S. candidates working on dissertations directly associated with the project. In addition, three other Ph.D. candidates are working on dissertations involving other aspects of neutron physics in this laboratory.

  9. 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).

  10. Study of (Cyclic Peptide)-Polymer Conjugate Assemblies by Small-Angle Neutron Scattering.

    PubMed

    Koh, Ming Liang; FitzGerald, Paul A; Warr, Gregory G; Jolliffe, Katrina A; Perrier, Sébastien

    2016-12-19

    We present a fundamental study into the self-assembly of (cyclic peptide)-polymer conjugates as a versatile supramolecular motif to engineer nanotubes with defined structure and dimensions, as characterised in solution using small-angle neutron scattering (SANS). This work demonstrates the ability of the grafted polymer to stabilise and/or promote the formation of unaggregated nanotubes by the direct comparison to the unconjugated cyclic peptide precursor. This ideal case permitted a further study into the growth mechanism of self-assembling cyclic peptides, allowing an estimation of the cooperativity. Furthermore, we show the dependency of the nanostructure on the polymer and peptide chemical functionality in solvent mixtures that vary in the ability to compete with the intermolecular associations between cyclic peptides and ability to solvate the polymer shell.

  11. 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.

  12. From x-ray telescopes to neutron scattering: Using axisymmetric mirrors to focus a neutron beam

    NASA Astrophysics Data System (ADS)

    Khaykovich, B.; Gubarev, M. V.; Bagdasarova, Y.; Ramsey, B. D.; Moncton, D. E.

    2011-03-01

    We demonstrate neutron beam focusing by axisymmetric mirror systems based on a pair of mirrors consisting of a confocal ellipsoid and hyperboloid. Such a system, known as a Wolter mirror configuration, is commonly used in X-ray telescopes. The axisymmetric Wolter geometry allows nesting of several mirror pairs to increase collection efficiency. We implemented a system containing four nested Ni mirror pairs, which was tested by the focusing of a polychromatic neutron beam at the MIT Reactor. In addition, we have carried out extensive ray-tracing simulations of the mirrors and their performance in different situations. The major advantages of the Wolter mirrors are nesting for large angular collection and aberration-free performance. We discuss how these advantages can be utilized to benefit various neutron scattering methods, such as imaging, SANS, and time-of-flight spectroscopy.

  13. Noninvasive neutron scattering measurements reveal slower cholesterol transport in model lipid membranes.

    PubMed

    Garg, S; Porcar, L; Woodka, A C; Butler, P D; Perez-Salas, U

    2011-07-20

    Proper cholesterol transport is essential to healthy cellular activity and any abnormality can lead to several fatal diseases. However, complete understandings of cholesterol homeostasis in the cell remains elusive, partly due to the wide variability in reported values for intra- and intermembrane cholesterol transport rates. Here, we used time-resolved small-angle neutron scattering to measure cholesterol intermembrane exchange and intramembrane flipping rates, in situ, without recourse to any external fields or compounds. We found significantly slower transport kinetics than reported by previous studies, particularly for intramembrane flipping where our measured rates are several orders of magnitude slower. We unambiguously demonstrate that the presence of chemical tags and extraneous compounds employed in traditional kinetic measurements dramatically affect the system thermodynamics, accelerating cholesterol transport rates by an order of magnitude. To our knowledge, this work provides new insights into cholesterol transport process disorders, and challenges many of the underlying assumptions used in most cholesterol transport studies to date.

  14. Development and application of setup for ac magnetic field in neutron scattering experiments.

    PubMed

    Klimko, Sergey; Zhernenkov, Kirill; Toperverg, Boris P; Zabel, Hartmut

    2010-10-01

    We report on a new setup developed for neutron scattering experiments in periodically alternating magnetic fields at the sample position. The assembly consisting of rf generator, amplifier, wide band transformer, and resonance circuit. It allows to generate homogeneous ac magnetic fields over a volume of a few cm(3) and variable within a wide range of amplitudes and frequencies. The applicability of the device is exemplified by ac polarized neutron reflectometry (PNR): a new method established to probe remagnetization kinetics in soft ferromagnetic films. Test experiments with iron films demonstrate that the ac field within the accessible range of frequencies and amplitudes produces a dramatic effect on the PNR signal. This shows that the relevant ac field parameters generated by the device match well with the scales involved in the remagnetization processes. Other possible applications of the rf unit are briefly discussed.

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

    PubMed

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

    2015-07-07

    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.

  16. 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.

  17. Neutron scattering observation of quasi-free rotations of water confined in carbon nanotubes

    PubMed Central

    Briganti, G.; Rogati, G.; Parmentier, A.; Maccarini, M.; De Luca, F.

    2017-01-01

    The translational and orientational dynamics of water in carbon nanotubes has been studied by quasi-elastic neutron scattering from 300 down to 10 K. Results show that, reducing temperature below 200 K, part of this water behaves as a quasi-free rotor, that is, the orientational energy of such molecules becomes comparable to the rotational energy of water in the gas phase. This novel and unique dynamic behavior is related to the appearance of water molecules characterized by a coordination number of about two, which is promoted by sub-nanometer axial confinement. This peculiar molecular arrangement allows water to show an active rotational dynamics even at temperatures as low as 10 K. The translational mobility shows a behavior compatible with the rotational one. PMID:28327621

  18. Small-angle neutron scattering of nanocrystalline gadolinium and holmium with random paramagnetic susceptibility

    NASA Astrophysics Data System (ADS)

    Döbrich, Frank; Bick, Jens-Peter; Birringer, Rainer; Wolff, Matthias; Kohlbrecher, Joachim; Michels, Andreas

    2015-02-01

    A neutron study of nanocrystalline terbium (Balaji G et al 2008 Phys. Rev. Lett. 100 227202) has shown that the randomly oriented anisotropy of the paramagnetic susceptibility tensor may lead to strongly correlated nanoscale spin disorder in the paramagnetic state which can be probed very effectively by magnetic small-angle neutron scattering (SANS). In principle, this scenario is also applicable to other rare-earth metals and the size of the effect is expected to scale with the strength of the anisotropy in the paramagnetic state. Here, we report SANS results (in the paramagnetic state) on nanocrystalline inert-gas condensed samples of Gd and Ho, which represent the cases of low and high anisotropy, respectively.

  19. Portraying entanglement between molecular qubits with four-dimensional inelastic neutron scattering

    PubMed Central

    Garlatti, E.; Guidi, T.; Ansbro, S.; Santini, P.; Amoretti, G.; Ollivier, J.; Mutka, H.; Timco, G.; Vitorica-Yrezabal, I. J.; Whitehead, G. F. S.; Winpenny, R. E. P.; Carretta, S.

    2017-01-01

    Entanglement is a crucial resource for quantum information processing and its detection and quantification is of paramount importance in many areas of current research. Weakly coupled molecular nanomagnets provide an ideal test bed for investigating entanglement between complex spin systems. However, entanglement in these systems has only been experimentally demonstrated rather indirectly by macroscopic techniques or by fitting trial model Hamiltonians to experimental data. Here we show that four-dimensional inelastic neutron scattering enables us to portray entanglement in weakly coupled molecular qubits and to quantify it. We exploit a prototype (Cr7Ni)2 supramolecular dimer as a benchmark to demonstrate the potential of this approach, which allows one to extract the concurrence in eigenstates of a dimer of molecular qubits without diagonalizing its full Hamiltonian. PMID:28216631

  20. Inelastic Neutron Scattering and Magnetisation Investigation of an Exchange-Coupled Dy2 SMM

    NASA Astrophysics Data System (ADS)

    Baker, Michael L.; Zhang, Qing; Sarachik, Myriam P.; Kent, Andrew D.; Chen, Yizhang; Butch, Nicholas; Pineda, Eufemio M.; McInnes, Eric

    The strong spin orbit coupling and weak crystal field energies of simple exchange-coupled rare earth SMMs makes the precise evaluation of their magnetic properties nontrivial. Here we report a detailed investigation of the single molecule magnet hqH2Dy2(hq)4(NO3)3MeOH. Inelastic neutron scattering is used to obtain direct access to several low energy crystal field excitations. The INS results display several features that are not found in earlier FIR absorption experiments, while other features found in the latter are absent. Based on the effective point charge model, numerical calculations are currently underway to resolve these apparent discrepancies using complementary magnetisation measurements to resolve the exchange between Dy ions. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

  1. 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.

  2. 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.

  3. 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)

  4. Progesterone and testosterone studies by neutron scattering and nuclear magnetic resonance methods and quantum chemistry calculations

    NASA Astrophysics Data System (ADS)

    Szyczewski, A.; Hołderna-Natkaniec, K.; Natkaniec, I.

    2004-05-01

    Inelastic incoherent neutron scattering spectra of progesterone and testosterone measured at 20 and 290 K were compared with the IR spectra measured at 290 K. The Phonon Density of States spectra display well resolved peaks of low frequency internal vibration modes up to 1200 cm -1. The quantum chemistry calculations were performed by semiempirical PM3 method and by the density functional theory method with different basic sets for isolated molecule, as well as for the dimer system of testosterone. The proposed assignment of internal vibrations of normal modes enable us to conclude about the sequence of the onset of the torsion movements of the CH 3 groups. These conclusions were correlated with the results of proton molecular dynamics studies performed by NMR method. The GAUSSIAN program had been used for calculations.

  5. SEC-SANS: size exclusion chromatography combined in situ with small-angle neutron scattering1

    PubMed Central

    Jordan, Ashley; Jacques, Mark; Merrick, Catherine; Devos, Juliette; Forsyth, V. Trevor; Porcar, Lionel; Martel, Anne

    2016-01-01

    The first implementation and use of an in situ size exclusion chromatography (SEC) system on a small-angle neutron scattering instrument (SANS) is described. The possibility of deploying such a system for biological solution scattering at the Institut Laue–Langevin (ILL) has arisen from the fact that current day SANS instruments at ILL now allow datasets to be acquired using small sample volumes with exposure times that are often shorter than a minute. This capability is of particular importance for the study of unstable biological macromolecules where aggregation or denaturation issues are a major problem. The first use of SEC-SANS on ILL’s instrument D22 is described for a variety of proteins including one particularly aggregation-prone system. PMID:27980509

  6. 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.

  7. Noninvasive Neutron Scattering Measurements Reveal Slower Cholesterol Transport in Model Lipid Membranes

    PubMed Central

    Garg, S.; Porcar, L.; Woodka, A.C.; Butler, P.D.; Perez-Salas, U.

    2011-01-01

    Proper cholesterol transport is essential to healthy cellular activity and any abnormality can lead to several fatal diseases. However, complete understandings of cholesterol homeostasis in the cell remains elusive, partly due to the wide variability in reported values for intra- and intermembrane cholesterol transport rates. Here, we used time-resolved small-angle neutron scattering to measure cholesterol intermembrane exchange and intramembrane flipping rates, in situ, without recourse to any external fields or compounds. We found significantly slower transport kinetics than reported by previous studies, particularly for intramembrane flipping where our measured rates are several orders of magnitude slower. We unambiguously demonstrate that the presence of chemical tags and extraneous compounds employed in traditional kinetic measurements dramatically affect the system thermodynamics, accelerating cholesterol transport rates by an order of magnitude. To our knowledge, this work provides new insights into cholesterol transport process disorders, and challenges many of the underlying assumptions used in most cholesterol transport studies to date. PMID:21767489

  8. mQfit, a new program for analyzing quasi-elastic neutron scattering data

    NASA Astrophysics Data System (ADS)

    Martinez, Nicolas; Natali, Francesca; Peters, Judith

    2015-01-01

    Analysis of Quasi-elastic Neutron Scattering (QENS) data of complex systems such as biological or soft matter samples in a comprehensive and explicit way often requires great efforts. Most popular software only allows to fit spectra originating from one single instrument and does not permit to extract parameters from a model that is fitted simultaneously to data taken at different instrumental resolutions. We present here a new program, mQfit (multiple QENS dataset fitting), that enables to fit QENS data taken at different spectrometers (with typical resolutions between 0.01 and 0.1 meV) and momentum transfer ranges. This allows drastically reducing the number of fitting parameters. The routine is implemented with a user friendly Graphical User's Interface (GUI), and freely available. As an example, we will present results obtained on E. coli bacterial pellets, and compare them to values published in the literature.

  9. 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).

  10. 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.

  11. Neutron scattering study of H2 adsorption in single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Ren, Y.; Price, D. L.

    2001-11-01

    H2 adsorption in single-walled carbon nanotubes (SWCNTs) has been studied with quasielastic and inelastic neutron scattering. At 80 K, under a H2 pressure of 110 atm, H2 molecules gradually condense in the SWCNT sample. After pumping out at 25 K and 20 mTorr, the remaining H2 molecules show a quantum rotational transition at 14.5±0.1 meV, with a peak width that increases linearly with increasing temperature from 4.2 to 35 K. The H2 molecules remain in the sample up to 65 K and then start to desorb with increasing temperature. A broad inelastic scattering spectrum from the adsorbed hydrogen is also observed. The time scale of the dynamics is longer than 15 ps even at 200 K. Our results imply that hydrogen molecules are physisorbed in the interstitial tunnels of the SWCNT bundles.

  12. Neutron scattering observation of quasi-free rotations of water confined in carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Briganti, G.; Rogati, G.; Parmentier, A.; Maccarini, M.; de Luca, F.

    2017-03-01

    The translational and orientational dynamics of water in carbon nanotubes has been studied by quasi-elastic neutron scattering from 300 down to 10 K. Results show that, reducing temperature below 200 K, part of this water behaves as a quasi-free rotor, that is, the orientational energy of such molecules becomes comparable to the rotational energy of water in the gas phase. This novel and unique dynamic behavior is related to the appearance of water molecules characterized by a coordination number of about two, which is promoted by sub-nanometer axial confinement. This peculiar molecular arrangement allows water to show an active rotational dynamics even at temperatures as low as 10 K. The translational mobility shows a behavior compatible with the rotational one.

  13. Microstructural investigations on Russian reactor pressure vessel steels by small-angle neutron scattering

    NASA Astrophysics Data System (ADS)

    Ulbricht, A.; Boehmert, J.; Strunz, P.; Dewhurst, C.; Mathon, M.-H.

    The effect of radiation embrittlement has a high safety significance for Russian VVER reactor pressure vessel steels. Heats of base and weld metals of the as-received state, irradiated state and post-irradiation annealed state were investigated using small-angle neutron scattering (SANS) to obtain insight about the microstructural features caused by fast neutron irradiation. The SANS intensities increase in the momentum transfer range between 0.8 and 3 nm-1 for all the material compositions in the irradiated state. The size distribution function of the irradiation-induced defect clusters has a pronounced maximum at 1 nm in radius. Their content varies between 0.1 and 0.7 vol.% dependent on material composition and increases with the neutron fluence. The comparison of nuclear and magnetic scattering indicates that the defects differ in their composition. Thermal annealing reduces the volume fraction of irradiation defect clusters.

  14. 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.

  15. Dynamics in Hydrous Silicates Studied by High Temperature High Pressure Quasielastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Yang, F.; Meyer, A.; Unruh, T.

    2008-12-01

    Dissolved water in silicate melts plays an important role in many geological processes, especially in active volcanism. The knowledge of microscopic dynamics of the water species represents a key for the understanding of these processes and to predict macroscopic melt properties like viscosity. We study water dynamics in hydrous silicate melts employing quasielastic neutron scattering technique. Neutron scattering provides simultaneously information on the microscopic structure and dynamics of the sample. At the new time-of-flight spectrometer TOFTOF of FRM II a high energy resolution of about several tens μeVs can be obtained together with a large neutron flux as well as an excellent signal-to-noise ratio, which is ideal for such kind of investigation. In order to investigate the water dynamics in hydrous silicate melts at the temperatures relevant for volcanic processes, a pressure of about 150-200 MPa is needed at the mean time to prevent the degassing and foaming of the sample. A high temperature high pressure cell was constructed as sample environment with a relative large opening angle optimized for the tof-spectrometer. The cell provides a temperature range from RT up to 1500 K with a pressure up to 200 MPa at the sample position with an available sample volume of about 1 cm3, achieved by an internally heated NbZr autoclave. Applying the cell, we successfully performed quasielastic neutron scattering experiments on sodium trisilicate (Na2O·3SiO2), sodium aluminosilicate (Al2O3·Na2O·6SiO2, Albite: haplogranitic rock composition) and pure silica (SiO2) samples with 10 mol% water content in the temperature range from 850 K to 1250 K. Taking advantage of the large difference in neutron scattering cross-sections of H and D, a contrast variation via H2O/D2O substitution gives access to the pure incoherent proton dynamics. An unusual behaviour of the density correlation functions in hydrous sodium trisilicate melt has been observed. The proton dynamics is not

  16. Small angle neutron scattering as fingerprinting of ancient potteries from Sicily (Southern Italy)

    SciTech Connect

    Barone, G.; Mazzoleni, P.; Crupi, V.; Majolino, D.; Venuti, V.; Teixeira, J.

    2009-09-01

    Small angle neutron scattering measurements have been carried out in order to investigate, in microdestructive way, the mesoscopic structure of a variety of potteries of relevance to cultural heritage coming from different Sicilian (Southern Italy) archeological sites belonging to the 'Strait of Messina' area and dated back to 7th-3rd century B.C. Data have been compared with the mesoscopic parameters extracted for two series of clayey sediments typical of the Strait of Messina area and fired under controlled conditions. The observed agreement between the features of reference and archeological samples allowed us to estimate the maximum firing temperature of the latter. Information on the pore sizes was obtained by the use of the concept of fractal surface, and compared with porosimetry results.

  17. Subnanosecond Dynamics of Proteins in Solution: MD Simulations and Inelastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Tarek, M.; Tobias, D. J.

    In summary, while classical MD simulations using current generation force fields have allowed us to reproduce quite well the dynamics of proteins in a variety of environments, as probed by neutron scattering data, the full potential of such calculations has not yet been fully exploited. We have illustrated some examples where simulations can be used to provide support for the models used by experimentalists, and others where it is clear that further work is needed to extract the maximum information from QENS spectra. At any rate, it is crucial that simulations and experiments on such complex systems go hand in hand, so that "raw data" may be compared side-by-side, and all the pitfalls, both in the simulation protocols and the experimental data analysis, may be identified and overcome.

  18. Dynamics of Molecules Adsorbed in Zeolitic Systems: Neutron Scattering and MD Simulation Studies

    NASA Astrophysics Data System (ADS)

    Mitra, S.; Sharma, V. K.; Mukhopadhyay, R.

    2011-07-01

    Zeolites represent a class of technologically important materials because of their characteristic properties of molecular sieving and catalysis, which makes them indispensable in the petroleum industries. While the catalytic properties depend upon many factors, a major role is played by the dynamics of hydrocarbon gases. In order to be able to tailor make these materials for use in industry for catalytic and sieving purposes, it is important to understand the dynamical properties of the guest molecules adsorbed in the zeolitic materials. It is of interest to study the effects of size and shape of guest molecules and also the host zeolitic structure, governing the diffusion mechanism of the adsorbed species. Here we report the results of Quasielastic Neutron Scattering (QENS) and classical molecular dynamics (MD) simulation studies of two hydrocarbons namely acetylene and propylene adsorbed in two structurally different zeolites Na-Y and ZSM-5.

  19. Small angle neutron scattering study to determine the structure of high strength hydrogels.

    NASA Astrophysics Data System (ADS)

    Tominaga, Taiki; Tirumala, Vijay R.; Lin, Eric K.; Wu, Wen-Li; Gong, Jian Ping; Furukawa, Hidemitsu; Osada, Yoshihito

    2006-03-01

    Hydrogels are swollen polymer networks containing more than 90% water. Most hydrogels, however, are mechanically too weak to be used as load bearing devices. Gong et al. have overcome this problem by synthesizing hydrogels with a double network (DN) structure. Modifying the polyelectrolyte network structure by polymerization of high molecular weight uncharged polymer in situ, resulted in orders of magnitude increase in their load bearing ability. Despite 90% water, these tough gels exhibit a fracture stress of 170 kg/cm^2, similar to that of articular cartilage found in the bone-joints of human body. In this work, we determined the structure of DN-gels using small angle neutron scattering. Structural origins for high toughness found in DN-gels were then examined by comparing the structure of DN-gels with that of pure polyelectrolyte network and polyacrylamide solution.

  20. Investigations of homologous disaccharides by elastic incoherent neutron scattering and wavelet multiresolution analysis

    NASA Astrophysics Data System (ADS)

    Magazù, S.; Migliardo, F.; Vertessy, B. G.; Caccamo, M. T.

    2013-10-01

    In the present paper the results of a wavevector and thermal analysis of Elastic Incoherent Neutron Scattering (EINS) data collected on water mixtures of three homologous disaccharides through a wavelet approach are reported. The wavelet analysis allows to compare both the spatial properties of the three systems in the wavevector range of Q = 0.27 Å-1 ÷ 4.27 Å-1. It emerges that, differently from previous analyses, for trehalose the scalograms are constantly lower and sharper in respect to maltose and sucrose, giving rise to a global spectral density along the wavevector range markedly less extended. As far as the thermal analysis is concerned, the global scattered intensity profiles suggest a higher thermal restrain of trehalose in respect to the other two homologous disaccharides.

  1. 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.

  2. Comparative study of protein dynamics in hydrated powders and in solutions: A neutron scattering investigation

    NASA Astrophysics Data System (ADS)

    Marconi, M.; Cornicchi, E.; Onori, G.; Paciaroni, A.

    2008-04-01

    Neutron scattering spectroscopy on a time-of-flight spectrometer has been exploited to reveal the vibrational and relaxational spectral contributions of lysozyme in hydrated powder and solution states. The inelastic component of the dynamical structure factor seems to be quite similar for lysozyme in both the solid- and the liquid-state samples, particularly for energies higher than ˜4 meV. After the subtraction of this component, the quasielastic contribution is evaluated. In the case of hydrated lysozyme powder the quasielastic scattering follows a two-power law with a ballistic Gaussian decrease above ˜2 meV. The quasielastic scattering of lysozyme in solution exhibits a rather similar trend but a much larger intensity. This may be related to the increase of both the number and the amplitudes of the confined diffusive processes related to protein side-chains motions at the protein surface.

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

    DOE PAGES

    Bahadur, Jitendra; Contescu, Cristian I.; Rai, Durgesh K.; ...

    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

  5. 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.

  6. NEUTRON SCATTERING STUDY OF THE HIGH-Tc SUPERCONDUCTING SYSTEM YBa2Cu3O6+x

    NASA Astrophysics Data System (ADS)

    Rossat-Mignod, J.; Regnault, L. P.; Bourges, P.; Burlet, P.; Vettier, C.; Henry, J. Y.

    The following sections are included: * Introduction * The neutron scattering technique * Phase diagrams of high-Tc superconductors * The undoped AF-doped * The doped AF-state * The weakly-doped metallic state * The heavily-doped metallic state * The overdoped metallic state * Discussion and concluding remarks * Acknowledgements * References

  7. 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.

  8. Structural and Dynamical Trends in Alkali-Metal Silanides Characterized by Neutron-Scattering Methods

    SciTech Connect

    Tang, Wan Si; Dimitrievska, Mirjana; Chotard, Jean-Noël; Zhou, Wei; Janot, Raphaël; Skripov, Alexander V.; Udovic, Terrence J.

    2016-09-29

    Structural, vibrational, and dynamical properties of the mono- and mixed-alkali silanides (MSiH3, where M = K, Rb, Cs, K0.5Rb0.5, K0.5Cs0.5, and Rb0.5Cs0.5) were investigated by various neutron experiments, including neutron powder diffraction (NPD), neutron vibrational spectroscopy (NVS), neutron-scattering fixed-window scans (FWSs), and quasielastic neutron scattering (QENS) measurements. Structural characterization showed that the mixed compounds exhibit disordered (..alpha..) and ordered (..beta..) phases for temperatures above and below about 200-250 K, respectively, in agreement with their monoalkali correspondents. Vibrational and dynamical properties are strongly influenced by the cation environment; in particular, there is a red shift in the band energies of the librational and bending modes with increasing lattice size as a result of changes in the bond lengths and force constants. Additionally, slightly broader spectral features are observed in the case of the mixed compounds, indicating the presence of structural disorder caused by the random distribution of the alkali-metal cations within the lattice. FWS measurements upon heating showed that there is a large increase in reorientational mobility as the systems go through the order-disorder (..beta..-..alpha..) phase transition, and measurements upon cooling of the ..alpha..-phase revealed the known strong hysteresis for reversion back to the ..beta..-phase. Interestingly, at a given temperature, among the different alkali silanide compounds, the relative reorientational mobilities of the SiH3- anions in the ..alpha..- and ..beta..-phases tended to decrease and increase, respectively, with increasing alkali-metal mass. This dynamical result might provide some insights concerning the enthalpy-entropy compensation effect previously observed for these potentially promising hydrogen storage materials.

  9. X-ray and Neutron Scattering Study of the Formation of Core–Shell-Type Polyoxometalates

    DOE PAGES

    Yin, Panchao; Wu, Bin; Mamontov, Eugene; ...

    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

  10. Neutron Scattering as a Probe of Fermi Surface Nesting in Iron-Based Superconductors

    NASA Astrophysics Data System (ADS)

    Osborn, Raymond

    2013-03-01

    Superconductivity in the iron-based compounds is induced by suppressing a magnetically ordered phase by doping, pressure, or disorder, so it is no surprise that neutron scattering has had an important role in the field, elucidating both the origin of magnetic fluctuations and their role in the unconventional superconductivity. Our investigations of BaFe2As2 doped with potassium, sodium, and phosphor, can be interpreted within the framework of weakly correlated itinerant magnetism, in which Fermi surface nesting between hole pockets at the zone center and electron pockets at the zone boundary is responsible for both the magnetic (SDW) order and the superconductivity. Resonant spin excitations that occur when the superconducting energy gap changes sign on different parts of the Fermi surface were initially observed by inelastic neutron scattering in Ba1-xKxFe2As2 representing the first phase-sensitive evidence of s+/--symmetry. We have since shown that the resonance splits into two with hole-doping because of the growing mismatch in the hole and electron Fermi surface volumes, accompanied by a decrease in the binding energy of the resonance and its spectral weight in accordance with RPA theory. A detailed examination of the phase diagram close to the critical phase boundary for SDW order has identified a new phase that is further evidence of the role of Fermi surface nesting in generating magnetic order. Supported by U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357

  11. Thermal fluctuations in amphipol A8-35 particles: a neutron scattering and molecular dynamics study.

    PubMed

    Tehei, Moeava; Perlmutter, Jason D; Giusti, Fabrice; Sachs, Jonathan N; Zaccai, Giuseppe; Popot, Jean-Luc

    2014-10-01

    Amphipols are a class of polymeric surfactants that can stabilize membrane proteins in aqueous solutions as compared to detergents. A8-35, the best-characterized amphipol to date, is composed of a polyacrylate backbone with ~35% of the carboxylates free, ~25% grafted with octyl side-chains, and ~40% with isopropyl ones. In aqueous solutions, A8-35 self-organizes into globular particles with a molecular mass of ~40 kDa. The thermal dynamics of A8-35 particles was measured by neutron scattering in the 10-picosecond, 18-picosecond, and 1-nanosecond time-scales on natural abundance and deuterium-labeled molecules, which permitted to separate backbone and side-chain motions. A parallel analysis was performed on molecular dynamics trajectories (Perlmutter et al., Langmuir 27:10523-10537, 2011). Experimental results and simulations converge, from their respective time-scales, to show that A8-35 particles feature a more fluid hydrophobic core, predominantly containing the octyl chains, and a more rigid solvent-exposed surface, made up predominantly of the hydrophilic polymer backbone. The fluidity of the core is comparable to that of the lipid environment around proteins in the center of biological membranes, as also measured by neutron scattering. The biological activity of proteins depends sensitively on molecular dynamics, which itself is strongly dependent on the immediate macromolecular environment. In this context, the characterization of A8-35 particle dynamics constitutes a step toward understanding the effect of amphipols on membrane protein stability and function.

  12. 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.

  13. 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.

  14. X-ray and Neutron Scattering Study of the Formation of Core–Shell-Type Polyoxometalates

    SciTech Connect

    Yin, Panchao; Wu, Bin; Mamontov, Eugene; Daemen, Luke L.; Cheng, Yongqiang; Li, Tao; Seifert, Soenke; Hong, Kunlun; Bonnesen, Peter V.; Keum, Jong Kahk; Ramirez-Cuesta, Anibal J.

    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, 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.

  15. Recent applications of small-angle neutron scattering in strongly interacting soft condensed matter

    NASA Astrophysics Data System (ADS)

    Wignall, G. D.; Melnichenko, Y. B.

    2005-08-01

    Before the application of small-angle neutron scattering (SANS) to the study of polymer structure, chain conformation studies were limited to light and small-angle x-ray scattering techniques, usually conducted in dilute solution owing to the difficulties of separating the inter- and intrachain contributions to the structure. The unique role of neutron scattering in soft condensed matter arises from the difference in the coherent scattering length between deuterium (bD = 0.67 × 10-12 cm) and hydrogen (bH = -0.37 × 10-12 cm), which results in a marked difference in scattering power (contrast) between molecules synthesized from normal (hydrogeneous) and deuterated monomer units. Thus, deuterium labelling techniques may be used to 'stain' molecules and make them 'visible' in the condensed state and other crowded environments, such as concentrated solutions of overlapping chains. For over two decades, SANS has proved to be a powerful tool for studies of structure-property relationships in polymeric systems and has made it possible to extract unique information about their size, shape, conformational changes and molecular associations. These applications are now so numerous that an exhaustive review of the field is no longer practical, so the authors propose to focus on the use of SANS for studies of strongly interacting soft matter systems. This paper will therefore discuss basic theory and practical aspects of the technique and will attempt to explain the physics of scattering with the minimum of unnecessary detail and mathematical rigour. Examples will be given to demonstrate the power of SANS and to show how it has helped to unveil universal aspects of the behaviour of macromolecules in such apparently diverse systems as polymer solutions, blends, polyelectrolytes and supercritical mixtures. The aim of the authors is to aid potential users who have a general scientific background, but no specialist knowledge of scattering, to understand the potential of the

  16. 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

  17. Detectors for Accelerator-Based Security Applications

    NASA Astrophysics Data System (ADS)

    Warren, Glen A.; Stave, Sean C.; Miller, Erin A.

    We present a review of detector systems used in accelerator-based security applications. The applications discussed span stockpile stewardship, material interdiction, treaty verification, and spent nuclear fuel assay. The challenge for detectors in accelerator-based applications is the separation of the desired signal from the background, frequently during high input count rates. Typical techniques to address the background challenge include shielding, timing, selection of sensitive materials, and choice of accelerator.

  18. Spin, orbital ordering, and magnetic dynamics of LaVO{sub 3}: Magnetization, heat capacity, and neutron scattering studies

    SciTech Connect

    Tung, L. D.; Ivanov, A.; Schefer, J.; Lees, M. R.; Balakrishnan, G.; Paul, D. McK.

    2008-08-01

    We report the results of magnetization, heat capacity, and neutron scattering studies of LaVO{sub 3} single crystals. From the neutron-diffraction studies, it was found that the compound is magnetically ordered with a C-type antiferromagnetic spin structure at about 136 K. In the vicinity of the ordering temperature, we also observed hysteresis in the neutron-diffraction data measured on cooling and heating which indicates the first-order nature of the phase transition. In the antiferromagnetically ordered phase, the inelastic neutron scattering studies reveal the presence of a temperature independent c-axis spin-wave gap of about 6 meV which is similar to that previously reported for the sister compound YVO{sub 3}.

  19. Cavitation on deterministically nanostructured surfaces in contact with an aqueous phase: a small-angle neutron scattering study.

    PubMed

    Melnichenko, Yuri B; Lavrik, N V; Popov, E; Bahadur, J; He, L; Kravchenko, I I; Smith, G; Pipich, V; Szekely, N K

    2014-08-26

    The structure of deterministically nanopatterned surfaces created using a combination of electron beam lithography and reactive ion etching was evaluated using small-angle neutron scattering (SANS). Samples exhibit 2D neutron scattering patterns that confirm the presence of ordered nanoscale cavities consistent with the targeted morphologies as well as with SEM data analysis. Comparison of SANS intensities obtained from samples in air and in contact with an aqueous phase (pure deuterium oxide, D2O, or a contrast matched mixture of D2O + H2O) reveals formation of stable gaseous nanobubbles trapped inside the cavities. The relative volume of nanobubbles depends strongly on the hydrophobicity of the cavity walls. In the case of hydrophobic surfaces, nanobubbles occupy up to 87% of the total cavity volume. The results demonstrate the high degree of sensitivity of SANS measurements for detecting and characterizing nano- and mesoscale bubbles with the volume fraction as low as ∼10(-6).

  20. A quasielastic neutron scattering study of the dynamics of alkane and ether molecules tethered to the surface of MCM-41

    SciTech Connect

    Kintzel, Edward J; Herwig, Kenneth W; Kidder, Michelle; Britt, Phillip F; Buchanan III, A C; Chaffe, Alan

    2007-01-01

    The motion of 1,3-diphenylpropane (DPP, Si-O-C6H4(CH2)3C6H5) and phenethyl phenyl ether (PPE, Si-O-C6H4(CH2)2OC6H5 and Si-O-C6H4O(CH2)2C6H5) tethered to the interior pore surface of MCM-41 silica was investigated using quasielastic neutron scattering. Quasielastic scans over an energy range of } 17 eV were carried out at temperatures in the range 240-320 K using the High Flux Backscattering Spectrometer at the NIST Center for High Resolution Neutron Scattering. Quasielastic data were fit with a single-lorentzian and a delta function, convoluted with the instrument resolution. These results elicit the role temperature has on the motion of these molecules tethered within the pores and the interactions of the molecules with the pore walls.

  1. Inelastic neutron scattering cross section measurements for Xe,136134 of relevance to neutrinoless double-β decay searches

    NASA Astrophysics Data System (ADS)

    Peters, E. E.; Ross, T. J.; Liu, S. H.; McEllistrem, M. T.; Yates, S. W.

    2017-01-01

    Neutrinoless double-β decay (0 ν β β ) searches typically involve large-scale experiments for which backgrounds can be complex. One possible source of background near the 0 ν β β signature in the observed spectra is γ rays arising from inelastic neutron scattering from the materials composing or surrounding the detector. In relation to searches for the 0 ν β β of 136Xe to 136Ba, such as the EXO-200 and KamLAND-Zen projects, inelastic neutron scattering γ -ray production cross sections for 136Xe and 134Xe are of importance for characterizing such γ rays that may inhibit the unambiguous identification of this yet-to-be-observed process. These cross sections have been measured at the University of Kentucky Accelerator Laboratory at neutron energies from 2.5 to 4.5 MeV.

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

    DOE PAGES

    Gupta, S.; Arend, N.; Lunkenheimer, P.; ...

    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

  3. 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

  4. Hydrogen dynamics in Ce2Fe17H5: inelastic and quasielastic neutron scattering studies

    NASA Astrophysics Data System (ADS)

    Skripov, A. V.; Mushnikov, N. V.; Terent'ev, P. B.; Gaviko, V. S.; Udovic, T. J.; Rush, J. J.

    2011-10-01

    The vibrational spectrum of hydrogen and the parameters of H jump motion in the rhombohedral Th2Zn17-type compound Ce2Fe17H5 have been studied by means of inelastic and quasielastic neutron scattering. It is found that hydrogen atoms occupying interstitial Ce2Fe2 sites participate in the fast localized jump motion over the hexagons formed by these tetrahedral sites. The H jump rate τ-1 of this localized motion is found to change from 3.9 × 109 s-1 at T = 140 K to 4.9 × 1011 s-1 at T = 350 K, and the temperature dependence of τ-1 in the range 140-350 K is well described by the Arrhenius law with the activation energy of 103±3 meV. Our results suggest that the hydrogen jump rate in Th2Zn17-type compounds strongly increases with decreasing nearest-neighbor distance between the tetrahedral sites within the hexagons. Since each such hexagon in Ce2Fe17H5 is populated by two hydrogen atoms, the jump motions of H atoms on the same hexagon should be correlated.

  5. 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.

  6. Neutron scattering studies and modeling of high mobility group 14 core nucleosome complex

    SciTech Connect

    Uberbacher, E.C.; Mardian, J.K.; Rossi, R.M.; Olins, D.E.; Bunick, G.J.

    1982-09-01

    Considerable evidence relates the nonhistone proteins high mobility group (HMG) 14 and HMG 17 with the structure of active or potentially active chromatin. In this study, bulk nucleosome core particles prepared from chicken erythrocytes and the complex formed by binding two HMG 14 molecules per nucleosome core were studied by use of small-angle neutron scattering techniques. By varying the H/sub 2/O//sup 2/H/sub 2/O ratio, and hence the contrast between the solvent and the particles, it was possible to determine the radius of gyration of the protein and of the DNA independently and as a function of HMG 14 binding. The results show an increase of 0.9 +/- 0.6 angstrom (mean +/- SEM) in the protein radius of gyration and of 2.7 +/- 0.6 angstrom in the DNA radius of gyration upon binding of HMG 14 to the nucleosome. These changes are considered in the light of several postulated modes for the unfolding or perturbation of the nucleosome structure. Modeling calculations demonstrate that the observed changes in radius of gyration for the DNA and for the protein are too small to be consistent with an overall unfolding or opening of the core particle upon HMG 14 binding. However, the observed changes are consistent with several models that involve only minor changes in the structure. It is postulated that the differences observed may be an indication of the type of conformational changes occurring in active nucleosomes.

  7. 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.

  8. Modeling and small-angle neutron scattering spectra of chromatin supernucleosomal structures at genome scale

    NASA Astrophysics Data System (ADS)

    Ilatovskiy, Andrey V.; Lebedev, Dmitry V.; Filatov, Michael V.; Grigoriev, Mikhail; Petukhov, Michael G.; Isaev-Ivanov, Vladimir V.

    2011-11-01

    Eukaryotic genome is a highly compacted nucleoprotein complex organized in a hierarchical structure based on nucleosomes. Detailed organization of this structure remains unknown. In the present work we developed algorithms for geometry modeling of the supernucleosomal chromatin structure and for computing distance distribution functions and small-angle neutron scattering (SANS) spectra of the genome-scale (˜106 nucleosomes) chromatin structure at residue resolution. Our physical nucleosome model was based on the mononucleosome crystal structure. A nucleosome was assumed to be rigid within a local coordinate system. Interface parameters between nucleosomes can be set for each nucleosome independently. Pair distance distributions were computed with Monte Carlo simulation. SANS spectra were calculated with Fourier transformation of weighted distance distribution; the concentration of heavy water in solvent and probability of H/D exchange were taken into account. Two main modes of supernucleosomal structure generation were used. In a free generation mode all interface parameters were chosen randomly, whereas nucleosome self-intersections were not allowed. The second generation mode (generation in volume) enabled spherical or cubical wall restrictions. It was shown that calculated SANS spectra for a number of our models were in general agreement with available experimental data.

  9. 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

  10. 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.

  11. Hydrogen self-dynamics in liquid H2-D2 mixtures studied through inelastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Colognesi, Daniele; Bafile, Ubaldo; Celli, Milva; Neumann, Martin; Orecchini, Andrea

    2015-07-01

    We have measured the dynamic structure factor of liquid para-hydrogen mixed with normal deuterium (T =20 K ) at two different concentration levels using incoherent inelastic neutron scattering. This choice has been made since the presence of D2 modifies the self-dynamics of H2 in a highly nontrivial way, acting both on its pseudophononic and its diffusive parts in a tunable way. After an accurate data reduction, recorded neutron spectra were studied through the modified Young and Koppel model and the H2 center-of-mass self-dynamics structure factor was finally extracted for the two mixtures. Some physical quantities (i.e., self-diffusion coefficient and mean kinetic energy) were determined and compared with accurate quantum calculations, which, in addition, also provided estimates of the velocity autocorrelation function for the H2 centers of mass. These estimates, in conjunction with the Gaussian approximation, were used to simulate the H2 center-of-mass self-dynamics structure factor in the same range as the experimental one. The agreement between measured and calculated spectra was globally good, but some discrepancies proved the unquestionable breakdown of the Gaussian approximation in these semiquantum systems at a level comparable to that already observed in pure liquid para-hydrogen.

  12. Diffusivity of the hydrogen molecule sorbed in NaA zeolite by a neutron scattering experiment

    NASA Astrophysics Data System (ADS)

    Kahn, R.; Cohen De Lara, E.; Viennet, E.

    1989-10-01

    The diffusion of hydrogen in NaA zeolite was studied by incoherent neutron scattering. An experiment was carried out on samples loaded with 1.2 to 3.4 molecules per cavity and at several temperatures from 70 to 150 K. The angular (θ) dependence of the elastic and quasielastic intensities shows that the H2 molecule has a translational motion in a nonrestricted volume. A diffusion model where the molecule undergoes isotropic jumps of mean length l¯=3.9 Å independent of temperature and is at rest for a time τ0 between two jumps accounts for the width of the quasielastic scattering in the entire (θ,T) range (τ0=10.8 ps at T=100 K). This leads to a diffusion coefficient D(cm2/s)=6×10-4 exp(E/RT) with E=2 kJ/mol for the less loaded samples. The diffusion coefficient increases slightly with the loading.

  13. 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.

  14. 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.

  15. Quasielastic neutron scattering studies on glass-forming ionic liquids with imidazolium cations

    NASA Astrophysics Data System (ADS)

    Kofu, Maiko; Tyagi, Madhusudan; Inamura, Yasuhiro; Miyazaki, Kyoko; Yamamuro, Osamu

    2015-12-01

    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.

  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. Design of the Next Generation Target at the Lujan Neutron Scattering Center, LANSCE

    SciTech Connect

    Ferres, Laurent

    2016-08-03

    Los Alamos National Laboratory (LANL) supports scientific research in many diverse fields such as biology, chemistry, and nuclear science. The Laboratory was established in 1943 during the Second World War to develop nuclear weapons. Today, LANL is one of the largest laboratories dedicated to nuclear defense and operates an 800 MeV proton linear accelerator for basic and applied research including: production of high- and low-energy neutrons beams, isotope production for medical applications and proton radiography. This accelerator is located at the Los Alamos Neutron Science Center (LANSCE). The work performed involved the redesign of the target for the low-energy neutron source at the Lujan Neutron Scattering Center, which is one of the facilities built around the accelerator. The redesign of the target involves modeling various arrangements of the moderator-reflector-shield for the next generation neutron production target. This is done using Monte Carlo N-Particle eXtended (MCNPX), and ROOT analysis framework, a C++ based-software, to analyze the results.

  18. Measurement and {ital ab initio} modeling of the inelastic neutron scattering of solid N-methylformamide

    SciTech Connect

    Bour, P.; Tam, C.N.; Sopkova, J.; Trouw, F.R.

    1998-01-01

    Vibrational motions of solid N-methylformamide (NMF) and its N-deuterated analogue are investigated using the inelastic neutron scattering (INS) technique at 15 K. The force field for obtaining the normal vibrational modes of the crystal is based on a quantum chemical calculation and a subsequent transfer of a harmonic force field of a smaller pentameric segment to a fragment of 11 NMF molecules. Two types of hydrogen bonds present in crystalline NMF are also modeled with dimers. The distinct bonding leads to a splitting of the N-hydrogen wagging mode in the spectrum. Although the hydrogen bonding has a profound effect on vibrational frequencies, the results indicate that an occurrence of a double-well potential for bonded hydrogen proposed previously is unlikely. Instead, a limited electronic conjugation along the hydrogen bonds in crystalline NMF is observed. Unlike in previous models, we simulate the relative INS intensity of each vibrational transition separately, which leads to a substantial improvement of the overall profile of the intensity pattern. The modeling allows one to assign most of observed INS bands to vibrational modes and the overall spectral profile that reproduced by the simulation compares well with the experiment. {copyright} {ital 1998 American Institute of Physics.}

  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. Structural characterization of glass-forming oil/water microemulsions by neutron scattering

    NASA Astrophysics Data System (ADS)

    Alba-Simionesco, C.; Teixeira, J.; Angell, C. A.

    1989-07-01

    Small angle neutron scattering (SANS) has been used to establish the dispersed droplet character of a class of pseudo-three-component oil/water (o/w) microemulsions which can be cooled continuously into the glassy state without either crystallization or microemulsion destabilization. SANS of toluene microemulsions at low volume fractions (˜0.5%) of toluene indicate a droplet radius of 270±10 Å. At normal concentrations (˜33 vol % oil), the droplet size cannot be determined precisely but the presence of a droplet state of small polydispersity is established for toluene, p-xylene, benzene, CS2, and CCl4 by the presence of a sharp peak in the scattered neutron intensity vs Q plots. Average interdroplet separations range from 200 to 300 Å, implying average radii of ˜125 Å. Such radii are consistent with freeze-fracture electron microscope studies of the same or similar systems. Variable temperature studies on toluene microemulsions during both cooling and warming cycles in the temperature range ambient to 100 K, show only minor (˜10%) changes in the interdroplet separation down to 220 K at which temperature diffusion through the viscous matrix phase becomes too slow to permit further emulsion structure changes on the time scale of the cooling experiment. The origin, and some possible exploitations, of this unusual stability against temperature change are discussed.

  1. 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.

  2. Small angle neutron scattering study of fatigue induced grain boundary cavities

    SciTech Connect

    Page, R.; Roth, M.; Weertman, J.R.

    1982-07-01

    Small angle neutron scattering (SANS) has been used to study grain boundary cavitation in high purity copper fatigued at elevated temperatures. SANS is an extremely sensitive method for observing cavities. Void volume fractions of less than 10/sup -6/ can be detected. Analysis of scattering data yields values for the total void volume per unit volume and the total number of voids in a fatigued sample. The size distribution of the voids also can be calculated. From a series of specimens, each fatigued under identical conditions but for varying lengths of time, it is possible to obtain the void nucleation rate and the rate of growth of the total void volume and of the individual voids. Extrapolation of curves of void volume fraction vs time of fatigue to zero time shows that cavitation begins upon commencement of fatiguing without any measurable incubation time. Void nucleation is continuous throughout fatigue Calculated values of the individual void growth rate agree very well, as regards time dependence, temperature dependence, and even absolute value, with growth rates derived from a theory of fatigueinduced cavitation based on transient effects in vacancy diffusion.

  3. 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

    2016-01-07

    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.

  4. Measuring material microstructure under flow using 1-2 plane flow-small angle neutron scattering.

    PubMed

    Gurnon, A Kate; Godfrin, P Douglas; Wagner, Norman J; Eberle, Aaron P R; Butler, Paul; Porcar, Lionel

    2014-02-06

    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.

  5. Diffusive properties of water in Artemia cysts as determined from quasi-elastic neutron scattering spectra.

    PubMed Central

    Trantham, E C; Rorschach, H E; Clegg, J S; Hazlewood, C F; Nicklow, R M; Wakabayashi, N

    1984-01-01

    Results have been obtained on the quasi-elastic spectra of neutrons scattered from pure water, a 20% agarose gel (hydration four grams H2O per gram of dry solid) and cysts of the brine shrimp Artemia for hydrations between 0.10 and 1.2 grams H2O per gram of dry solids. The spectra were interpreted using a two-component model that included contributions from the covalently bonded protons and the hydration water, and a mobile water fraction. The mobile fraction was described by a jump-diffusion correlation function for the translation motion and a simple diffusive orientational correlation function. The results for the line widths gamma (Q2) for pure water were in good agreement with previous measurements. The agarose results were consistent with NMR measurements that show a slightly reduced translational diffusion for the mobile water fraction. The Artemia results show that the translational diffusion coefficient of the mobile water fraction was greatly reduced from that of pure water. The line width was determined mainly by the rotational motion, which was also substantially reduced from the pure water value as determined from dielectric relaxation studies. The translational and rotational diffusion parameters were consistent with the NMR measurements of diffusion and relaxation. Values for the hydration fraction and the mean square thermal displacement [u2] as determined from the Q-dependence of the line areas were also obtained. PMID:6733243

  6. 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.

  7. High Resolution Neutron Scattering Study of Ho2Ti2O7

    NASA Astrophysics Data System (ADS)

    Gardner, Jason

    2010-03-01

    I will review recent neutron scattering work on the pyrochlore oxides Ho2Ti2O7, looking at the slow spin dynamics in the system. For many years now, the nuclear spin system was held responsible for the persistent (electronic) spin dynamics in Ho2Ti2O7 at mK temperatures. We can now measure both spin systems directly with the improved signal to noise ratio seen at modern back scattering instrumentation. I hope to show this is not the case. To complicate the story further propagating magnetic ``monopoles'' have now been observed in this and other spin ice materials. I will comment on these exotic excitations and what our data can say about them. This work was performed in collaboration with Georg Ehlers and other at the SNS, in Oak Ridge. [4pt] [1] ``Direct observation of a nuclear spin excitation in Ho2Ti2O7'' G Ehlers, E Mamontov, M Zamponi, K C Kam and J S Gardner, Phys. Rev. Lett. 102, 016405 (2009). [0pt] [2] ``Observation of Magnetic Monopoles in Spin Ice'' Kadowaki et al., J. Phys. Soc Japan 78 103706 (2009) and Signature of magnetic monopole and Dirac string dynamics in spin ice'' Jaubert and Holdsworth, Nature Phys. 5, 258 (2009).

  8. Effect of the environment on the protein dynamical transition: a neutron scattering study.

    PubMed

    Paciaroni, Alessandro; Cinelli, Stefania; Onori, Giuseppe

    2002-08-01

    We performed an elastic neutron scattering investigation of the molecular dynamics of lysozyme solvated in glycerol, at different water contents h (grams of water/grams of lysozyme). The marked non-Gaussian behavior of the elastic intensity was studied in a wide experimental momentum transfer range, as a function of the temperature. The internal dynamics is well described in terms of the double-well jump model. At low temperature, the protein total mean square displacements exhibit an almost linear harmonic trend irrespective of the hydration level, whereas at the temperature T(d) a clear changeover toward an anharmonic regime marks a protein dynamical transition. The decrease of T(d) from approximately 238 K to approximately 195 K as a function of h is reminiscent of that found in the glass transition temperature of aqueous solutions of glycerol, thus suggesting that the protein internal dynamics as a whole is slave to the environment properties. Both T(d) and the total mean square displacements indicate that the protein flexibility strongly rises between 0.1 and 0.2h. This hydration-dependent dynamical activation, which is similar to that of hydrated lysozyme powders, is related to the specific interplay of the protein with the surrounding water and glycerol molecules.

  9. Composition dependence of chi from neutron scattering, compressibility, and a purely interaction chi

    NASA Astrophysics Data System (ADS)

    Gujrati, P. D.

    2000-03-01

    We demonstrate that the concept of a bare chi parameter as exchange energy is meaningful only within the context of a lattice theory. We introduce a simple ensemble to describe a compressible system. The ensemble shares many features present in the ensemble describing an incompressible system. This allows us to express the intensity in terms of fluctuations in only one species, a feature also present in the incompressible model. We demonstrate that the perplexing features seen experimentally and theoretically in the wings of small-angle-neutron-scattering (SANS) measured χSANS are spurious and unrelated to the energetics, and result from a definition that leaves behind some nonenergetic contribution, which dominates the behavior in the wings and controls the sign of the curvature. It is easy to identify an appropriate χscatt that properly characterizes the interactions without any superfluous composition dependence. We use our recently developed lattice theory, which gives rise to genuine composition dependence in χscatt due to nonrandomness. For a symmetric blend, χscatt depends only weakly on compressibility. This is not true of an asymmetric blend, where compressibility effects can be strong. In particular, we demonstrate that a linear χscatt results from the asymmetry in the model and not from the compressibility.

  10. 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.

  11. Multivalent ion-DNA interaction: Neutron scattering estimates of polyamine distribution

    NASA Astrophysics Data System (ADS)

    Zakharova, S. S.; Egelhaaf, S. U.; Bhuiyan, L. B.; Outhwaite, C. W.; Bratko, D.; van der Maarel, J. R. C.

    1999-12-01

    The partial structure factors pertaining to DNA-DNA, DNA-polyamine, and polyamine-polyamine density correlations in DNA fragment (contour length 54 nm) solutions have been measured with small angle neutron scattering and contrast matching in water. The effect of the polyamines putrescine and spermidine on the DNA molecular structure is gauged from the limiting behavior of the DNA-DNA partial structure factor at high values of momentum transfer. The double layer structure and the extent to which the polyamines can approach the DNA are derived from the DNA-polyamine and polyamine-polyamine partial structure factors. For this purpose, the structure factors are interpreted with the correlation functions derived from the classical Poisson-Boltzmann and the modified Poisson-Boltzmann equations and/or Monte Carlo simulation. For simple salt free DNA with tetramethylammonium or putrescine counterions, spatial fluctuations in the charge density are discussed in terms of the charge structure factor. The structural arrangement of putrescine and spermidine can be fully rationalized in terms of their valence. In the case of spermidine, it is necessary to include ionic correlation effects, but this could be accomplished by modeling the ligands as hard spheres. The polyamines have no detectable effect on the DNA molecular structure and are too large to penetrate the grooves to any significant extent. These results imply that DNA condensation in the presence of polyamines is largely governed by electrostatic interactions, rather than by the binding of the multivalent cation per se.

  12. 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.

  13. Inelastic Neutron Scattering studies of pure and Mo doped VO2

    NASA Astrophysics Data System (ADS)

    Banerjee, Arnab; Granroth, Garrett E.; Yiu, Yuen; Aczel, Adam A.; Koleshnikov, Alexander I.; Luo, Huxia; Cava, Robert J.; Nagler, Stephen E.; Princeton University Collaboration; Sequoia Team

    2014-03-01

    For the last half-century VO2 has been viewed as an archetypal system for studying the metal-insulator transition (MIT). Moreover, there is currently intense interest in this material arising from its promising use in fast energy efficient electronic devices. There are key unresolved issues connected with the origin of the MIT, including the role of magnetism arising from the S =1/2 V4+ ions. It is known that below 340 K in undoped VO2 the V ions form structural dimers in the insulating M1 monoclinic phase. Here we report the results of new inelastic neutron scattering measurements of VO2 and V0.75Mo0.25O2. Using the SEQUOIA chopper spectrometer at the SNS possible lattice and magnetic excitations for energies up to 600 meV were investigated. We discuss the results in the context of current ideas concerning the MIT in VO2. The research at ORNL is supported by the DOE BES, Division of Scientific User Facilities. Work at Princeton University is supported by the DOE grant number DE-FG02-98ER45706.

  14. Large-area proportional counter camera for the US National Small-Angle Neutron Scattering Facility

    SciTech Connect

    Abele, R.K.; Allin, G.W.; Clay, W.T.; Fowler, C.E.; Kopp, M.K.

    1980-01-01

    An engineering model of a multiwire position-sensitive proportional-counter (PSPC) was developed, tested, and installed at the US National Small-Angle Neutron Scattering Facility at ORNL. The PSPC is based on the RC-encoding and time-difference decoding method to measure the spatial coordinates of the interaction loci of individual scattered neutrons. The active area of the PSPC is 65 cm x 65 cm, and the active depth is 3.6 cm. The spatial uncertainty in both coordinates is approx. 1.0 cm (fwhm) for thermal neutrons; thus, a matrix of 64 x 64 picture elements is resolved. The count rate capability for randomly detected neutrons is 10/sup 4/ counts per second, with < 3% coincidence loss. The PSPC gas composition is 63% /sup 3/He, 32% Xe, and 5% CO/sub 2/ at an absolute pressure of approx. 3 x 10/sup 5/ Pa (3 atm). The detection efficiency is approx. 90% for the 0.475-nm (4.75-A) neutrons used in the scattering experiments.

  15. 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.

  16. 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.

  17. 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.}

  18. Time-resolved neutron scattering provides new insight into protein substrate processing by a AAA+ unfoldase

    PubMed Central

    Ibrahim, Ziad; Martel, Anne; Moulin, Martine; Kim, Henry S.; Härtlein, Michael; Franzetti, Bruno; Gabel, Frank

    2017-01-01

    We present a combination of small-angle neutron scattering, deuterium labelling and contrast variation, temperature activation and fluorescence spectroscopy as a novel approach to obtain time-resolved, structural data individually from macromolecular complexes and their substrates during active biochemical reactions. The approach allowed us to monitor the mechanical unfolding of a green fluorescent protein model substrate by the archaeal AAA+ PAN unfoldase on the sub-minute time scale. Concomitant with the unfolding of its substrate, the PAN complex underwent an energy-dependent transition from a relaxed to a contracted conformation, followed by a slower expansion to its initial state at the end of the reaction. The results support a model in which AAA ATPases unfold their substrates in a reversible power stroke mechanism involving several subunits and demonstrate the general utility of this time-resolved approach for studying the structural molecular kinetics of multiple protein remodelling complexes and their substrates on the sub-minute time scale. PMID:28102317

  19. 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.

  20. Lattice dynamics in magnetic superelastic Ni-Mn-In alloys. Neutron scattering and ultrasonic experiments

    SciTech Connect

    Moya, Xavier; Gonzalez-Alonso, David; Manosa, Lluis; Planes, A.; Lograsso, Tom; Schlagel, D. L.; Zarestky, Jerel L.; Acet, Mehmet; Garlea, Vasile O

    2009-01-01

    Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni50Mn34In16 magnetic superelastic composition. The paper reports the experimental determination of the low-lying phonon dispersion curves and the elastic constants for this alloy system. We found that the frequencies of the TA2 branch are relatively low and it exhibits a small dip anomaly at a wave number n= 1/3, which softens with decreasing temperature. Associated with the softening of this phonon, we also observed the softening of the shear elastic constant C0 = (C11 C12)=2. Both temperature softenings are typical for bcc based solids which undergo martensitic transformations and re ect the dynamical instability of the cubic lattice against shearing of f110g planes along h1 10i directions. Additionally, we measured low-lying phonon dispersion branches and elastic constants in applied magnetic fields aimed to characterize the magnetoelastic coupling.

  1. 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.

  2. 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.

  3. 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

  4. Microstructural investigation, using polarized neutron scattering, of a martensitic steel for fusion reactors

    SciTech Connect

    Coppola, R.; Kampmann, R.; Staron, P.; Magnani, M.

    1998-09-18

    Small- and wide-angle polarized neutron scattering has been used to investigate the microstructure of modified martensitic steel DIN 1.4914 (MANET-type) developed as a potential candidate for the first wall of future fusion reactors. The nuclear-magnetic interference term and the comparison of the size distribution functions, obtained from the nuclear and from the magnetic scattering components, show that for quench temperatures lower than 1200 C three kinds of microstructural inhomogeneities can be identified: (a) tiny C-Cr elementary aggregates (1 nm or less in size), (b) larger (1--25 nm) Fe-carbides, (c) much larger inhomogeneities arising either from M{sub 23}C{sub 6} precipitates or from fluctuations in the Cr distribution. The scattering data are also compared with those previously obtained on the same samples from a conventional SANS instrument and the influence of the available Q-range on the accuracy of the obtained size distribution functions is discussed.

  5. Estimation and modeling of coal pore accessibility using small angle neutron scattering

    DOE PAGES

    Zhang, Rui; Liu, Shimin; Bahadur, Jitendra; ...

    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

  6. ''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.

  7. Neutron scattering determination of the binding of prothrombin to lipid vesicles

    SciTech Connect

    Torbet, J.

    1987-12-01

    Low-angle neutron scattering is used to study the binding of human prothrombin to small single-bilayer vesicles consisting of phosphatidylcholine and phosphatidylserine (1/1 w/w). The radius of gyration of prothrombin indicates that it is an elongated molecule. The vesicles alone were not observed to coalesce, and their molecular weight, outer radius, and average surface area per lipid were respectively (1.6 +/- 0.32) x 10/sup 6/, 114 +/- 4 A, and 110 +/- 18 A/sup 2/. These values were independent of the presence of calcium and were not altered significantly by prothrombin, which binds reversibly to the vesicle outer surface with its long axis projecting approximately radially forming a 90-A thick protein shell. From the titration of the protein-vesicle interaction, the apparent dissociation constant of the binding of prothrombin to these vesicles is estimated to be 0.8 +/- 0.4 ..mu..M. At saturation, 57 +/- 7 prothrombin molecules bind, giving 25 +/- 6 lipid residues and an area of 2900 +/- 400 A/sup 2/ per prothrombin molecule on the vesicle outer surface. This area is about twice that calculated from a prolate ellipsoid model for prothrombin. However, it is close to the maximum cross-sectional area of fragment 1, the lipid binding region of prothrombin, which is coin-shaped in the high-resolution X-ray structure. This similarity suggests that prothrombin binding could be sterically limited.

  8. Mode-distribution analysis of quasielastic neutron scattering and application to liquid water

    NASA Astrophysics Data System (ADS)

    Kikuchi, Tatsuya; Nakajima, Kenji; Ohira-Kawamura, Seiko; Inamura, Yasuhiro; Yamamuro, Osamu; Kofu, Maiko; Kawakita, Yukinobu; Suzuya, Kentaro; Nakamura, Mitsutaka; Arai, Masatoshi

    2013-06-01

    A quasielastic neutron scattering (QENS) experiment is a particular technique that endeavors to define a relationship between time and space for the diffusion dynamics of atoms and molecules. However, in most cases, analyses of QENS data are model dependent, which may distort attempts to elucidate the actual diffusion dynamics. We have developed a method for processing QENS data without a specific model, wherein all modes can be described as combinations of the relaxations based on the exponential law. By this method, we can obtain a distribution function B(Q,Γ), which we call the mode-distribution function (MDF), to represent the number of relaxation modes and distributions of the relaxation times in the modes. The deduction of MDF is based on the maximum entropy method and is very versatile in QENS data analysis. To verify this method, reproducibility was checked against several analytical models, such as that with a mode of distributed relaxation time, that with two modes closely located, and that represented by the Kohlrausch-Williams-Watts function. We report the first application to experimental data of liquid water. In addition to the two known modes, the existence of a relaxation mode of water molecules with an intermediate time scale has been discovered. We propose that the fast mode might be assigned to an intermolecular motion and the intermediate motion might be assigned to a rotational motion of the water molecules instead of to the fast mode.

  9. Protein interactions in solution characterized by light and neutron scattering: comparison of lysozyme and chymotrypsinogen.

    PubMed Central

    Velev, O D; Kaler, E W; Lenhoff, A M

    1998-01-01

    The effects of pH and electrolyte concentration on protein-protein interactions in lysozyme and chymotrypsinogen solutions were investigated by static light scattering (SLS) and small-angle neutron scattering (SANS). Very good agreement between the values of the virial coefficients measured by SLS and SANS was obtained without use of adjustable parameters. At low electrolyte concentration, the virial coefficients depend strongly on pH and change from positive to negative as the pH increases. All coefficients at high salt concentration are slightly negative and depend weakly on pH. For lysozyme, the coefficients always decrease with increasing electrolyte concentration. However, for chymotrypsinogen there is a cross-over point around pH 5.2, above which the virial coefficients decrease with increasing ionic strength, indicating the presence of attractive electrostatic interactions. The data are in agreement with Derjaguin-Landau-Verwey-Overbeek (DLVO)-type modeling, accounting for the repulsive and attractive electrostatic, van der Waals, and excluded volume interactions of equivalent colloid spheres. This model, however, is unable to resolve the complex short-ranged orientational interactions. The results of protein precipitation and crystallization experiments are in qualitative correlation with the patterns of the virial coefficients and demonstrate that interaction mapping could help outline new crystallization regions. PMID:9826592

  10. Dynamics of Hydrated tRNA on Nanodiamond Surface Studied by Quasi-elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Dhindsa, Gurpreet; Mochalin, Vadym N.; O'Neill, Hugh; Gogotsi, Yury; Chu, Xiang Qiang

    2014-03-01

    Diamond is an outstanding material in many aspects, and nanodiamond (ND) inherits most of the superior properties of bulk diamond and delivers them at the nanoscale. ND has excellent properties that can be applied in biomedical field such as a good platform for drug delivery. In this study, we show that hydrated tRNA can be adsorbed on the surfaces of nanodiamonds and further demonstrate specific properties in its dynamics. We investigate the dynamics of the system by Quasielastic neutron scattering (QENS) technique. The dynamics of hydrated tRNA on ND surfaces exhibits a logarithmic-like decay within the time range of 10 ps to 1 ns, which has also been observed in the freestanding proteins and other biopolymers. We further compare the dynamics of tRNA hydrated with D2O on ND surface with that of freestanding hydrated tRNA molecules. Our results show that the relaxational dynamics of tRNA on ND surface is much faster than that of the freestanding tRNA molecules. This gives the hint that the folded states of tRNA is modified by ND surfaces to engage faster dynamics. The difference in the dynamics of the hydration water modified by ND is another possible reason which causes the faster dynamics in tRNA on ND surface.

  11. Dynamics of Immobilized and Native Escherichia coli Dihydrofolate Reductase by Quasielastic Neutron Scattering. Biophysical Journal

    SciTech Connect

    Tehei, M; Smith, Jeremy C; Monk, C; Olliver, J; Oettl, M; Kurkal-Siebert, V; Finney, J.L.; Daniel, R. M.

    2005-10-01

    The internal dynamics of native and immobilized Escherichia coli dihydrofolate reductase (DHFR) have been examined using incoherent quasielastic neutron scattering. These results reveal no difference between the high frequency vibration mean-square displacement of the native and the immobilized E. coli DHFR. However, length-scale-dependent, picosecond dynamical changes are found. On longer length scales, the dynamics are comparable for both DHFR samples. On shorter length scales, the dynamics is dominated by local jump motions over potential barriers. The residence time for the protons to stay in a potential well is {tau}=7.95{+-}1.02ps for the native DHFR and {tau}=20.36{+-}1.80ps for the immobilized DHFR. The average height of the potential barrier to the local motions is increased in the immobilized DHFR, and may increase the activation energy for the activity reaction, decreasing the rate as observed experimentally. These results suggest that the local motions on the picosecond timescale may act as a lubricant for those associated with DHFR activity occurring on a slower millisecond timescale. Experiments indicate a significantly slower catalytic reaction rate for the immobilized E. coli DHFR. However, the immobilization of the DHFR is on the exterior of the enzyme and essentially distal to the active site, thus this phenomenon has broad implications for the action of drugs distal to the active site.

  12. 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.

  13. Progress in Neutron Scattering Studies of Spin Excitations in High-Tc Cuprates

    NASA Astrophysics Data System (ADS)

    Fujita, Masaki; Hiraka, Haruhiro; Matsuda, Masaaki; Matsuura, Masato; Tranquada, John M.; Wakimoto, Shuichi; Xu, Guangyong; Yamada, Kazuyoshi

    2012-01-01

    Neutron scattering experiments continue to improve our knowledge of spin fluctuations in layered cuprates, excitations that are symptomatic of the electronic correlations underlying high-temperature superconductivity. Time-of-flight spectrometers, together with new and varied single crystal samples, have provided a more complete characterization of the magnetic energy spectrum and its variation with carrier concentration. While the spin excitations appear anomalous in comparison with simple model systems, there is clear consistency among a variety of cuprate families. Focusing initially on hole-doped systems, we review the nature of the magnetic spectrum, and variations in magnetic spectral weight with doping. We consider connections with the phenomena of charge and spin stripe order, and the potential generality of such correlations as suggested by studies of magnetic-field and impurity induced order. We contrast the behavior of the hole-doped systems with the trends found in the electron-doped superconductors. Returning to hole-doped cuprates, studies of translation-symmetry-preserving magnetic order are discussed, along with efforts to explore new systems. We conclude with a discussion of future challenges.

  14. Neutron Scattering Study of Magnetic Field Effect on the Stripe Order in LBCO

    NASA Astrophysics Data System (ADS)

    Xu, Zhijun; Wen, Jinsheng; Xu, Guangyong; Hücker, Markus; Tranquada, John; Gu, Genda

    2009-03-01

    We have been investigating the relationship of stripe order to high-temperature superconductivity in cuprates. In particular, our neutron scattering results indicate that spin-stripe order is present in La2-xBaxCuO4 (LBCO) over a substantial range of doping about x = 1/8, where the bulk superconductivity is anomalously suppressed. Focusing on the x = 1/8 composition, we have recently studied the impact on stripe order of a magnetic field applied along the c-axis [1]. Applying a field up to 7 T, we observed a small enhancement of the intensity of the incommensurate antiferromagnetic superlattice peaks and a slight increase in the ordering temperature. In measurements of the spin dynamics, the field had no significant impact on the small spin gap (˜ 0.5 meV) found in the ordered phase [2]. [1] Jinsheng Wen et al., arXiv:0810.4085. [2] J.M. Tranquada et al., arXiv:0809.0711. Work supported by Office of Science, U.S. DOE, under Contract No. DEAC02-98CH10886

  15. Small-Angle Neutron Scattering and Spontaneous Formation of Unilamellar Vesicles: Potential Vehicles for Drug Delivery

    NASA Astrophysics Data System (ADS)

    Katsaras, John

    2004-03-01

    Unilamellar vesicles (ULVs) are single-bilayer shells with radii commonly between 10 and 100 nm, and are widely used as model membranes, drug delivery systems, microreactors and substrates for a variety of enzymes and proteins. A common method of making ULVs is the extrusion of multilamellar vesicles (MLVs) through synthetic membranes of known pore size. These extruded ULVs are invariably unstable and in due time, revert back to MLVs. Over the years there have been reports of the spontaneous formation of stable ULVs in surfactant, lipid, and lipid/detergent mixtures. These ULVs have sometimes been shown to be monodisperse and their radii were found, almost without exception, to vary with concentration. We have carried-out small-angle neutron scattering (SANS) experiments on a biomimetic system composed of the phospholipids dimyristoyl and dihexanoyl phosphorylcholine (DMPC and DHPC, respectively). Doping DMPC/DHPC multilamellar vesicles with either the negatively charged lipid dimyristoyl phosphorylglycerol (DMPG, net charge -1) or the divalent cation, calcium (Ca2+) leads to the spontaneous formation of monodisperse unilamellar vesicles whose radii are concentration independent, in contrast to previous experimental observations.

  16. Small Angle Neutron Scattering Reveals pH-dependent Conformational Changes in Trichoderma reesei Cellobiohydrolase I

    PubMed Central

    Pingali, Sai Venkatesh; O'Neill, Hugh M.; McGaughey, Joseph; Urban, Volker S.; Rempe, Caroline S.; 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. PMID:21784865

  17. 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.

  18. 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.

  19. 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.

  20. Small Angle Neutron Scattering (SANS) Studies on the Structural Evolution of Pyromellitamide Self-assembled Gels

    DOE PAGES

    Scott, Jamieson; Tong, Katie; William, Hamilton; ...

    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

  1. 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.

  2. 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.

  3. Quantification of Organic Porosity and Water Accessibility in Marcellus Shale Using Neutron Scattering

    SciTech Connect

    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 with 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.

  4. 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.

  5. Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Purewal, Justin; Keith, J. Brandon; Ahn, Channing C.; Brown, Craig M.; Tyagi, Madhusudan; Fultz, Brent

    2012-12-01

    The graphite intercalation compound KC24 adsorbs hydrogen gas at low temperatures up to a maximum stoichiometry of KC24(H2)2, with a differential enthalpy of adsorption of approximately -9 kJ mol-1. The hydrogen molecules and potassium atoms form a two-dimensional condensed phase between the graphite layers. Steric barriers and strong adsorption potentials are expected to strongly hinder hydrogen diffusion within the host KC24 structure. In this study, self-diffusion in a KC24(H2)0.5 sample is measured experimentally by quasielastic neutron scattering and compared to values from molecular dynamics simulations. Self-diffusion coefficients are determined by fits of the experimental spectra to a honeycomb net diffusion model and found to agree well with the simulated values. The experimental H2 diffusion coefficients in KC24 vary from 3.6 × 10-9 m2 s-1 at 80 K to 8.5 × 10-9 m2 s-1 at 110 K. The measured diffusivities are roughly an order of magnitude lower that those observed on carbon adsorbents, but compare well with the rate of hydrogen self-diffusion in molecular sieve zeolites.

  6. 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

  7. Coherent dynamics of meta-toluidine investigated by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Faraone, Antonio; Hong, Kunlun; Kneller, Larry R.; Ohl, Michael; Copley, John R. D.

    2012-03-01

    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 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.

  8. Miscibility Study of PCBM/P3EHT Organic Photovoltaics via Small Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Yin, Wen; McCulloch, Bryan; Segalman, Rachel; Dadmun, Mark

    2011-03-01

    Organic photovoltaics (OPV) attracted considerable interest as lightweight, inexpensive, and easily processable replacement of inorganic photovoltaics. Current results indicate that the morphology of these photovoltaic materials is essential to their solar energy conversion efficiency but a detailed and fundamental understanding is absent. In this paper, the miscibility and structure of P3EHT/PCBM composites with varying PCBM loading level are investigated via small angle neutron scattering (SANS). With P3EHT having a melting temperature below 100°C, SANS experiments of the blends are conducted above the melting point to unequivocally determine the miscibility of PCBM and P3EHT without the added complexity of polymer crystals. Our SANS results show that blends with 20 and 50 wt% PCBM exhibit dramatically larger scattering at low-Q regime relative to 10 and 15wt% PCBM samples. This result implies that the miscibility limit of PCBM and P3EHT lies between 15:85 and 20:80. Further analysis is underway to correlate these results to OPV efficiency.

  9. Investigation of the interaction of dimethyl sulfoxide with lipid membranes by small-angle neutron scattering

    SciTech Connect

    Gorshkova, J. E. Gordeliy, V. I.

    2007-05-15

    The influence of dimethyl sulfoxide (CH{sub 3}){sub 2}SO (DMSO) on the structure of membranes of 1,2-dimiristoyl-sn-glycero-3-phosphatidylcholine (DMPC) in an excess of a water-DMSO solvent is investigated over a wide range of DMSO molar concentrations 0.0 {<=} X{sub DMSO} {<=} 1.0 at temperatures T = 12.5 and 55 deg. C. The dependences of the repeat distance d of multilamellar membranes and the thickness d{sub b} of single vesicles on the molar concentration X{sub DMSO} in the L{sub {beta}}{sub '} gel and L{sub {alpha}} liquid-crystalline phases are determined by small-angle neutron scattering. The intermembrane distance d{sub s} is determined from the repeat distance d and the membrane thickness d{sub b}. It is shown that an increase in the molar concentration X{sub DMSO} leads to a considerable decrease in the intermembrane distance and that, at X{sub DMSO} = 0.4, the neighboring membranes are virtually in steric contact with each other. The use of the deuterated phospholipid (DMSO-D6) and the contrast variation method makes it possible, for the first time, to determine the number of DMSO molecules strongly bound to the membrane.

  10. Hydration dependent studies of highly aligned multilayer lipid membranes by neutron scattering

    NASA Astrophysics Data System (ADS)

    Trapp, Marcus; Gutberlet, Thomas; Juranyi, Fanni; Unruh, Tobias; Demé, Bruno; Tehei, Moeava; Peters, Judith

    2010-10-01

    We investigated molecular motions on a picosecond timescale of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) model membranes as a function of hydration by using elastic and quasielastic neutron scattering. Two different hydrations corresponding to approximately nine and twelve water molecules per lipid were studied, the latter being the fully hydrated state. In our study, we focused on head group motions by using chain deuterated lipids. Information on in-plane and out-of-plane motions could be extracted by using solid supported DMPC multilayers. Our studies confirm and complete former investigations by König et al. [J. Phys. II (France) 2, 1589 (1992)] and Rheinstädter et al. [Phys. Rev. Lett. 101, 248106 (2008)] who described the dynamics of lipid membranes, but did not explore the influence of hydration on the head group dynamics as presented here. From the elastic data, a clear shift of the main phase transition from the Pβ ripple phase to the Lα liquid phase was observed. Decreasing water content moves the transition temperature to higher temperatures. The quasielastic data permit a closer investigation of the different types of head group motion of the two samples. Two different models are needed to fit the elastic incoherent structure factor and corresponding radii were calculated. The presented data show the strong influence hydration has on the head group mobility of DMPC.

  11. Quasielastic neutron scattering study of hydrogen motion in A15-type Nb3 AlHx

    NASA Astrophysics Data System (ADS)

    Skripov, A. V.; Voyevodina, L. S.; Hempelmann, R.

    2006-01-01

    In order to study the mechanism and parameters of hydrogen diffusion in A15-type intermetallic Nb3Al , we have performed high-resolution quasielastic neutron scattering measurements in Nb3AlHx ( x=0.13 and 1.77) over the temperature range 10-407K . The experimental results are consistent with a coexistence of two hydrogen jump processes: the fast H motion along the chains formed by interstitial d (Nb4) sites and the slower H jumps from one chain to another. It is found that the modified Chudley-Elliott model taking into account the structure of the d -site sublattice gives a qualitative description of the experimental data for Nb3AlH0.13 . The faster jump process in Nb3AlH0.13 corresponding to the long-range H diffusion along the d -site chains is characterized by the activation energy of 194meV . In Nb3AlH1.77 the d -site chains are more than half filled, and the faster jump process is well described in terms of a model of local H jumps within pairs of nearest-neighbor d sites on the chains.

  12. Neutron scattering and ab initio molecular dynamics study of cross-linking in biomedical phosphate glasses.

    PubMed

    Parsons, A J; Ahmed, I; Rudd, C D; Cuello, G J; Pellegrini, E; Richard, D; Johnson, M R

    2010-12-08

    Details of the microscopic structure of phosphate glasses destined for biomedical applications, which include sodium, magnesium and calcium cations, have been obtained from the static structure factor measured by means of neutron scattering. A complementary, molecular dynamics study has been performed on a range of phosphate glasses using density functional theory methods, which allow structural fluctuations, including bond breaking, in the liquid phase before quenching to the glass phase. Good agreement between experiment and simulation allows the molecular dynamics trajectories to be analysed in detail. In particular, attention is focused on the cross-linking of divalent cations in contrast with the structural aspects associated with monovalent cations. Magnesium cations are found equidistant and bridging between the phosphorus atoms of different phosphate chains, leading to a shorter phosphorus-phosphorus second neighbour distance (that is, a more compact packing of neighbouring phosphate chains) compared to the effect of sodium cations. Calcium cations show behaviour intermediate between those of magnesium and sodium. Molecular dynamics simulations give access to the cation mobility, which is lowest for magnesium, reflecting its structural, cross-linking role.

  13. 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.

  14. Neutron scattering study of the freezing of water near a cupric oxide surface

    NASA Astrophysics Data System (ADS)

    Torres, J.; Buck, Z. N.; Zhang, F. Z.; Chen, T.; Winholtz, R. A.; Kaiser, H.; Ma, H. B.; Taub, H.; Tyagi, M.

    Oscillating heat pipes (OHP) offer promising two-phase heat transfer for a variety of applications, including cooling of electronic devices.2 Recently, it has been shown that a hydrophilic CuO coating on either the evaporator or condenser sections of a flat-plate OHP can significantly enhance its thermal performance.3 This finding has motivated us to assess the strength of the CuO/H2O interaction by investigating the freezing behavior of H2O in proximity to a CuO surface. Using the High-Flux Backscattering Spectrometer at NIST, we have measured the intensity of neutrons scattered elastically from a well-hydrated sample of CuO-coated Cu foils that mimic the oxide surfaces in a flat-plate OHP. We observe abrupt freezing of bulk-like H2O above the CuO surface at 270 K followed by continuous freezing of the interfacial H2O down to 265 K. This freezing behavior is qualitatively similar to that found for water near a zwitterionic single-supported bilayer lipid membrane.3 Further studies are planned to compare the diffusion coefficients of the interfacial water for the coated and uncoated OHPs.22F.Z. Zhang et al., submitted to J. Heat Transfer. 3M. Bai et al., Europhys. Lett. 98, 48006 (2012); Miskowiec et al., Europhys. Lett. 107, 28008 (2014). Supported by NSF Grant Nos. DMR-0944772 and DGE-1069091.

  15. Quantification of Organic Porosity and Water Accessibility in Marcellus Shale Using Neutron Scattering

    DOE PAGES

    Gu, Xin; Mildner, David F. R.; Cole, David R.; ...

    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

  16. Distribution of transport current in a type-II superconductor studied by small-angle neutron scattering.

    PubMed

    Pautrat, A; Goupil, C; Simon, Ch; Charalambous, D; Forgan, E M; Lazard, G; Mathieu, P; Brûlet, A

    2003-02-28

    We report small-angle neutron scattering measurements on the vortex lattice in a PbIn polycrystal in the presence of an applied current. Using the rocking curves as a probe of the distribution of current in the sample, we observe that vortex pinning is due to the surface roughness. This leads to a surface current that persists in the flux-flow region. We show the influence of surface treatments on the distribution of this current.

  17. Hierarchical architecture of bacterial cellulose and composite plant cell wall polysaccharide hydrogels using small angle neutron scattering.

    PubMed

    Martínez-Sanz, Marta; Gidley, Michael J; Gilbert, Elliot P

    2016-02-07

    Small angle neutron scattering (SANS) has been applied to characterise the structure of pure bacterial cellulose hydrogels, and composites thereof, with two plant cell wall polysaccharides (arabinoxylan and xyloglucan). Conventional published models, which assume that bacterial cellulose ribbons are solid one-phase systems, fail to adequately describe the SANS data of pure bacterial cellulose. Fitting of the neutron scattering profiles instead suggests that the sub-structure of cellulose microfibrils contained within the ribbons results in the creation of regions with distinct values of neutron scattering length density, when the hydrogels are subjected to H2O/D2O exchange. This may be represented within a core-shell formalism that considers the cellulose ribbons to comprise a core containing impermeable crystallites surrounded by a network of paracrystalline cellulose and tightly bound water, and a shell containing only paracrystalline cellulose and water. Accordingly, a fitting function comprising the sum of a power-law term to account for the large scale structure of intertwined ribbons, plus a core-shell cylinder with polydisperse radius, has been applied; it is demonstrated to simultaneously describe all SANS contrast variation data of pure and composite bacterial cellulose hydrogels. In addition, the resultant fitting parameters indicate distinct interaction mechanisms of arabinoxylan and xyloglucan with cellulose, revealing the potential of this approach to investigate the role of different plant cell wall polysaccharides on the biosynthesis process of cellulose.

  18. Shielding for neutron scattered dose to the fetus in patients treated with 18 MV x-ray beams.

    PubMed

    Roy, S C; Sandison, G A

    2000-08-01

    Neutrons are associated with therapeutic high energy x-ray beams as a contaminant that contributes significant unwanted dose to the patient. Measurement of both photon and neutron scattered dose at the position of a fetus from chest irradiation by a large field 18 MV x-ray beam was performed using an ionization chamber and superheated drop detector, respectively. Shielding construction to reduce this scattered dose was investigated using both lead sheet and borated polyethylene slabs. A 7.35 cm lead shield reduced the scattered photon dose by 50% and the scattered neutron dose by 40%. Adding 10 cm of 5% borated polyethylene to this lead shield reduced the scattered neutron dose by a factor of 7.5 from the unshielded value. When the 5% borated polyethylene was replaced by the same thickness of 30% borated polyethylene there was no significant change in the reduction of neutron scatter dose. The most efficient shield studied reduced the neutron scatter dose by a factor of 10. The results indicate that most of the scattered neutrons present at the position of the fetus produced by an 18 MV x-ray beam are of low energy and in the thermal to 0.57 MeV range since lead is almost transparent to neutrons with energies lower than 0.57 MeV. This article constitutes the first report of an effective shield to reduce neutron dose at the fetus when treating a pregnant woman with a high energy x-ray beam.

  19. Small-angle Neutron Scattering Study of Magnetic Ordering and Inhomogeneity Across the Martensitic Phase Transformation in Ni50-xCoxMn40Sn10 Alloys

    DTIC Science & Technology

    2012-04-27

    dependent (5–600 K) magnetometry and small-angle neutron scattering (SANS). We observe fairly typical paramagnetic to long-range-ordered 1. REPORT DATE...observe fairly typical paramagnetic to long-range-ordered ferromagnetic phase transitions on cooling to 420–430 K, with the expected critical spin...magnetometry and small- angle neutron scattering (SANS). We observe fairly typical paramagnetic to long-range-ordered ferromagnetic phase transitions

  20. Recent development of the Multi-Grid detector for large area neutron scattering instruments

    SciTech Connect

    Guerard, Bruno

    2015-07-01

    Most of the Neutron Scattering facilities are committed in a continuous program of modernization of their instruments, requiring large area and high performance thermal neutron detectors. Beside scintillators detectors, {sup 3}He detectors, like linear PSDs (Position Sensitive Detectors) and MWPCs (Multi-Wires Proportional Chambers), are the most current techniques nowadays. Time Of Flight instruments are using {sup 3}He PSDs mounted side by side to cover tens of m{sup 2}. As a result of the so-called '{sup 3}He shortage crisis{sup ,} the volume of 3He which is needed to build one of these instruments is not accessible anymore. The development of alternative techniques requiring no 3He, has been given high priority to secure the future of neutron scattering instrumentation. This is particularly important in the context where the future ESS (European Spallation Source) will start its operation in 2019-2020. Improved scintillators represent one of the alternative techniques. Another one is the Multi-Grid introduced at the ILL in 2009. A Multi-Grid detector is composed of several independent modules of typically 0.8 m x 3 m sensitive area, mounted side by side in air or in a vacuum TOF chamber. One module is composed of segmented boron-lined proportional counters mounted in a gas vessel; the counters, of square section, are assembled with Aluminium grids electrically insulated and stacked together. This design provides two advantages: First, magnetron sputtering techniques can be used to coat B{sub 4}C films on planar substrates, and second, the neutron position along the anode wires can be measured by reading out individually the grid signals with fast shaping amplifiers followed by comparators. Unlike charge division localisation in linear PSDs, the individual readout of the grids allows operating the Multi-Grid at a low amplification gain, hence this detector is tolerant to mechanical defects and its production accessible to laboratories equipped with standard

  1. 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.

  2. 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.

  3. Study of the Global Thermal Hysteresis in D-BCCD with Elastic Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Hernandez, O.; Hlinka, J.; Quilichini, M.

    1996-02-01

    We have studied, with elastic neutron scattering, the temperature dependence on heating and on cooling of the wave vector of the modulation in the two incommensurate phases (INC1 and INC2) of fully deuterated betaine calcium chloride dihydrate (D-BCCD). A large (2-3 K) global hysteresis appears in these two phases up to T_i. Moreover, the study of the higher order satellites intensities suggests the non-sinusoidal character of the modulation below Ti-20 K. These phenomena could be the experimental signature of the “complete Devil's staircase” regime. Nous avons étudié par diffusion élastique de neutrons la dépendance en température au refroidissement et au chauffage du vecteur d'onde de la modulation dans les deux phases incommensurables (INC1 et INC2) du chlorure de bétaine et de calcium di-hydraté complètement deutéré (D-BCCD). Une large (2-3 K) hystérésis globale apparaît dans ces deux phases, et ce jusqu'à T_i. De plus, l'étude des intensités des satellites d'ordre supérieur suggère le caractère non sinusoïdal de la modulation en dessous de T_i-20 K. Ces phénomènes pourraient être la signature expérimentale du régime de type “escalier du Diable complet”.

  4. 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

  5. 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.

  6. Small-angle neutron scattering study of organic-phase aggregation in the TALSPEAK process.

    PubMed

    Grimes, Travis S; Jensen, Mark P; Debeer-Schmidt, Lisa; Littrell, Ken; Nash, Kenneth L

    2012-11-26

    The Trivalent Actinide-Lanthanide Separation by Phosphorus reagent Extraction from Aqueous Komplexes (TALSPEAK) process is a solvent extraction based method for separating trivalent lanthanides (Ln(3+)) from trivalent actinide cations in used nuclear fuel reprocessing. In conventional TALSPEAK, the extractant solution is di(2-ethylhexyl)phosphoric acid (HDEHP) in 1,4-diisopropylbenzene (DIPB). The aqueous medium is diethylenetriamine-N,N,N',N″,N″-pentaacetic acid (DTPA) in a concentrated lactic acid (HL) buffer. Lanthanides are extracted by HDEHP/DIPB, while the actinides remain in the aqueous phase as DTPA complexes. Lactic acid is extracted both independently of the lanthanides and as Ln/HL/HDEHP mixed complex(es). Previous results indicate that lanthanides are extracted both as the mixed complex and as a binary Ln(DEHP·HDEHP)(3) species. Small-angle neutron scattering (SANS) has been applied to study the self-organization properties of solute molecules in xylene solutions containing HDEHP, HL, selected lanthanide ions, and water. The scattering results demonstrate that the dominant HDEHP species is the hydrogen bonded dimer, (HDEHP)(2). Absent lanthanides, lactic acid is extracted as the 1:3 complex (HL·(HDEHP)(3)). Scattering in samples containing up to 0.005 M lanthanides (prepared by extracting lanthanides from aqueous media containing 1.0 M buffered lactic acid) indicates that the dominant metal complex is Ln(DEHP·HDEHP)(3). At 0.013 M extracted lanthanide, the scattering results indicate lower Ln:DEHP stoichiometry and larger scattering particles. At higher metal concentrations, the SANS results indicate large aggregates, the largest aggregates achieving a size equivalent to 20 HDEHP monomers as the primary scattering entity. Analysis of particle shapes indicates best fits with a uniform oblate spheroid particle. These results are discussed in connection with the results of a number of complementary observations that have been made on this system.

  7. Quasielastic neutron scattering with in situ humidity control: Water dynamics in uranyl fluoride

    NASA Astrophysics Data System (ADS)

    Miskowiec, A.; Kirkegaard, M. C.; Herwig, K. W.; Trowbridge, L.; Mamontov, E.; Anderson, B.

    2016-03-01

    The structural phase diagram of uranyl fluoride (UO2F2), while incomplete, contains at least one anhydrous crystal structure and a second, zeolite-like structure with the formula [(UO2F2)(H2O)]7 ṡ (H2O)4 that can be produced by adding water to the anhydrous structure. While traditional diffraction measurements can easily differentiate these crystals, additional aqueous structures (in general of the form UO2F2 + xH2O) have been proposed as well. We present results using a novel sample environment setup to intercalate water during a quasielastic neutron scattering measurement over the course of 86 h. Our sample environment allows low-pressure (<2 atm) humid air flow across the sample coupled with a system to control the relative humidity of this air flow between 10% and 70%. The water dynamics in UO2F2 and [(UO2F2)(H2O)]7 ṡ (H2O)4 are sufficiently different to distinguish them, with water in the latter executing a restricted diffusion (D = 2.7 × 10-6 cm2/s) within the structure's accessible pores (r = 3.17 Å) such that the dynamics can be used as a fingerprinting tool. We confirm that water vapor pressure is the driving thermodynamic force for the conversion of the anhydrous structure to [(UO2F2)(H2O)]7 ṡ (H2O)4, and we demonstrate the feasibility of extending this approach to aqueous forms of UO2F2 + xH2O. This method has general applicability to systems in which water content itself is a driving variable for structural or dynamical phase transitions.

  8. Small-angle neutron scattering study of structure and kinetics of temperature-induced protein gelation.

    PubMed

    Chodankar, S; Aswal, V K; Kohlbrecher, J; Vavrin, R; Wagh, A G

    2009-02-01

    The phase diagram, structural evolution, and kinetics of temperature-induced protein gelation of protein Bovine Serum Albumin (BSA) have been studied as a function of solution pH and protein concentration. The protein gelation temperature represents the onset of turbidity in the protein solution, which increases significantly with increasing pH beyond the isoelectric pH of the protein molecule. On the other hand, the gelation temperature decreases with an increase in protein concentration only in the low-protein-concentration regime and shows a small increasing trend at higher protein concentrations. The structural evolution and kinetics of protein gelation have been studied using small-angle neutron scattering. The structure of the protein molecule remains stable up to temperatures very close to the gelation temperature. On increasing the temperature above the gelation temperature, the protein solution exhibits a fractal structure, an indication of gel formation due to aggregation. The fractal dimension of the gel increases with increasing temperature, suggesting an increase in branching between the aggregates, which leads to stronger gels. The increase in both solution pH and protein concentration is found to delay the growth in the fractal structure and its saturation. The kinetics of gelation has been studied using the temperature-jump process of heating. It is found that the structure of the protein gels remains invariant after the heating time ( approximately 1 min), indicating a rapid formation of gel structure within this time. The protein gels prepared through gradual and temperature-jump heating routes do not always show the same structure. In particular, at higher temperatures (e.g., 85 degrees C ), while gradual heating shows a fractal structure, there is collapse of such fractal structure during temperature-jump heating.

  9. Small-angle neutron scattering studies of hemoglobin confined inside silica tubes of varying sizes.

    PubMed

    Mandal, Soumit S; Cristiglio, Viviana; Lindner, Peter; Bhattacharyya, Aninda J

    2014-02-03

    In addition to the chemical nature of the surface, the dimensions of the confining host exert a significant influence on confined protein structures; this results in immense biological implications, especially those concerning the enzymatic activities of the protein. This study probes the structure of hemoglobin (Hb), a model protein, confined inside silica tubes with pore diameters that vary by one order of magnitude (≈20-200 nm). The effect of confinement on the protein structure is probed by comparison with the structure of the protein in solution. Small-angle neutron scattering (SANS), which provides information on protein tertiary and quaternary structures, is employed to study the influence of the tube pore diameter on the structure and configuration of the confined protein in detail. Confinement significantly influences the structural stability of Hb and the structure depends on the Si-tube pore diameter. The high radius of gyration (Rg) and polydispersity of Hb in the 20 nm diameter Si-tube indicates that Hb undergoes a significant amount of aggregation. However, for Si-tube diameters greater or equal to 100 nm, the Rg of Hb is found to be in very close proximity to that obtained from the protein data bank (PDB) reported structure (Rg of native Hb=23.8 Å). This strongly indicates that the protein has a preference for the more native-like non-aggregated state if confined inside tubes of diameter greater or equal to 100 nm. Further insight into the Hb structure is obtained from the distance distribution function, p(r), and ab initio models calculated from the SANS patterns. These also suggest that the Si-tube size is a key parameter for protein stability and structure.

  10. Nanostructure in block copolymer solutions: Rheology and small-angle neutron scattering

    SciTech Connect

    Habas, Jean-Pierre; Pavie, Emmanuel; Perreur, Christelle; Lapp, Alain; Peyrelasse, Jean

    2004-12-01

    Triblock copolymers composed of poly(ethylene oxide) (PEO) and poly(propylene oxide) (PPO) present an amphiphilic character in aqueous solutions. Since PPO is less hydrophilic than PEO and since their solubilities decrease when the temperature increases, the copolymers self-assemble spontaneously, forming micelles at moderate temperatures. For higher temperatures or concentrations, the copolymers or the micelles are ordered because of repulsive interactions and form lyotropic liquid crystalline phases. These are phases of very great viscosity with the aspect of gels, and transitions between different crystalline phases can occur at fixed concentration during an increase of temperature. We studied solutions of three different copolymers. The first two have a star structure. They are both composed of four branches (EO){sub x}(PO){sub y} fixed on an ethylene diamine, but differ by the values of x and y. Their commercial name is Tetronic 908 (x=114, y=21) and Tetronic 704 (x=16, y=18). The third copolymer (EO){sub 37}(PO){sub 56}(EO){sub 37} is linear and is known under the name of Pluronic P105. The measurements of the shear complex elastic modulus according to the temperature is used to determine the temperatures of the different transitions. Then, small-angle neutron scattering on samples under flow and true crystallographic arguments make it possible to identify the nature of the crystalline phases. For the systems studied, we show that the branched copolymers form only one type of liquid crystalline phase, which is bcc for the T908 and lamellar for the T704. For the linear copolymer, it is possible to identify three transitions: micellar solution to hexagonal phase, hexagonal phase to body-centered cubic phase, and finally body-centered cubic phase to lamellar phase.

  11. Reduced mobility of di-propylene glycol methylether in its aqueous mixtures by quasielastic neutron scattering

    NASA Astrophysics Data System (ADS)

    Swenson, Jan; Sjöström, Johan; Fernandez-Alonso, Felix

    2010-12-01

    The hydrogen (H-) bonding interplay between water and other organic molecules is important both in nature and in a wide range of technological applications. Structural relaxation and, thus, diffusion in aqueous mixtures are generally dependent on both the strength and the structure of the H-bonds. To investigate diffusion in H-bonding mixtures, we present a quasielastic neutron scattering study of di-propylene glycol methylether (2PGME) mixed with H2O (or D2O) over the concentration range 0-90 wt.% water. We observe a nonmonotonic behavior of the dynamics with a maximum in average relaxation time for the mixture with 30 wt.% water, which is more than a factor 2 larger compared to that of either of the pure constituents. This is a result in qualitative agreement with previous calorimetric studies and the behavior of aqueous mixtures of simple mono-alcohols. More surprisingly, we notice that the dynamics of the 2PGME molecules in the mixture is slowed down by more than a factor 3 at 30 wt.% water but that the water dynamics indicates an almost monotonous behavior. Furthermore, in the low momentum transfer (Q) range of the 2PGME, where the intermediate scattering function I(Q,t) is considerably stretched in time (i.e., the stretching parameter β ≪ 1), it is evident for the 2PGME-D2O samples that the Q-dependence of the inverse average relaxation time, <τ>-1, is greater than 2. This implies that the relaxation dynamics is partly homogenously stretched, i.e., the relaxation of each relaxing unit is somewhat intrinsically stretched in time.

  12. 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.

  13. 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.

  14. 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}.

  15. Cross correlation calculations and neutron scattering analysis for a portable solid state neutron detection system

    NASA Astrophysics Data System (ADS)

    Saltos, Andrea

    In efforts to perform accurate dosimetry, Oakes et al. [Nucl. Intrum. Mehods. (2013)] introduced a new portable solid state neutron rem meter based on an adaptation of the Bonner sphere and the position sensitive long counter. The system utilizes high thermal efficiency neutron detectors to generate a linear combination of measurement signals that are used to estimate the incident neutron spectra. The inversion problem associated to deduce dose from the counts in individual detector elements is addressed by applying a cross-correlation method which allows estimation of dose with average errors less than 15%. In this work, an evaluation of the performance of this system was extended to take into account new correlation techniques and neutron scattering contribution. To test the effectiveness of correlations, the Distance correlation, Pearson Product-Moment correlation, and their weighted versions were performed between measured spatial detector responses obtained from nine different test spectra, and the spatial response of Library functions generated by MCNPX. Results indicate that there is no advantage of using the Distance Correlation over the Pearson Correlation, and that weighted versions of these correlations do not increase their performance in evaluating dose. Both correlations were proven to work well even at low integrated doses measured for short periods of time. To evaluate the contribution produced by room-return neutrons on the dosimeter response, MCNPX was used to simulate dosimeter responses for five isotropic neutron sources placed inside different sizes of rectangular concrete rooms. Results show that the contribution of scattered neutrons to the response of the dosimeter can be significant, so that for most cases the dose is over predicted with errors as large as 500%. A possible method to correct for the contribution of room-return neutrons is also assessed and can be used as a good initial estimate on how to approach the problem.

  16. Small-Angle Neutron Scattering Studies of Magnetic Correlation Lengths in Nanoparticle Assemblies

    NASA Astrophysics Data System (ADS)

    Majetich, Sara

    2009-03-01

    Small-angle neutron scattering (SANS) measurements of ordered arrays of surfactant-coated magnetic nanoparticle reveal characteristic length scales associated with interparticle and intraparticle magnetic ordering. The high degree of uniformity in the monodisperse nanoparticle size and spacing leads to a pronounced diffraction peak and allows for a straightforward determination of these length scales [1]. There are notable differences in these length scales depending on the particle moment, which depends on the material (Fe, Co, Fe3O4) and diameter, and also on whether the metal particle core is surrounded by an oxide shell. For 8.5 nm particles containing an Fe core and thick Fe3O4 shell, evidence of a spin flop phase is seen in the magnetite shell when a field is applied , but not when the shell thickness is ˜0.5 nm [2]. 8.0 nm particles with an e-Co core and 0.75 nm CoO shell show no exchange bias effects while similar particles with a 2 nm thick shell so significant training effects below 90 K. Polarized SANS studied of 7 nm Fe3O4 nanoparticle assemblies show the ability to resolve the magnetization components in 3D. [4pt] [1] M. Sachan, C. Bonnoit, S. A. Majetich, Y. Ijiri, P. O. Mensah-Bonsu, J. A. Borchers, and J. J. Rhyne, Appl. Phys. Lett. 92, 152503 (2008). [0pt] [2] Yumi Ijiri, Christopher V. Kelly, Julie A. Borchers, James J. Rhyne, Dorothy F. Farrell, Sara A. Majetich, Appl. Phys. Lett. 86, 243102-243104 (2005). [0pt] [3] K. L. Krycka, R. Booth, J. A. Borchers, W. C. Chen, C. Conlon, T. Gentile, C. Hogg, Y. Ijiri, M. Laver, B. B. Maranville, S. A. Majetich, J. Rhyne, and S. M. Watson, Physica B (submitted).

  17. Measurement of the neutron-neutron scattering length using the π-d capture reaction

    NASA Astrophysics Data System (ADS)

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

    2008-05-01

    We have determined a value for the 1S0 neutron-neutron scattering length (ann) from high-precision measurements of time-of-flight spectra of neutrons from the H2(π-,nγ)n capture reaction. The measurements were done at the Los Alamos Meson Physics Facility by the E1286 Collaboration. The high spatial resolution of our γ-ray detector enabled us to make a detailed assessment of the systematic uncertainties in our techniques. The value obtained in the present work is ann=-18.63±0.10 (statistical) ± 0.44 (systematic) ± 0.30 (theoretical) fm. This result is consistent with previous determinations of ann from the π-d capture reaction. We found that the analysis of the data with calculations that use a relativistic phase-space factor gives a more negative value for ann by 0.33 fm over the analysis done using a nonrelativistic phase-space factor. Combining the present result with the previous ones from π-d capture gives ann=-18.63±0.27(expt)±0.30 fm (theory). For the first time the combined statistical and systematic experimental uncertainty in ann is smaller than the theoretical uncertainty and comparable to the uncertainty in the proton-proton 1S0 scattering length (app). This average value of ann when corrected for the magnetic-moment interaction of the two neutrons becomes -18.9 ± 0.4 fm, which is 1.6 ± 0.5 fm different from the recommended value of app, thereby confirming charge symmetry breaking at the 1% confidence level.

  18. 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

    2012-10-08

    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.

  19. A biophysical study of clathrin utilizing light scattering, neutron scattering and structure based computer modeling

    NASA Astrophysics Data System (ADS)

    Ferguson, Matthew Lee

    A principal component in the protein coats of certain post-golgi and endocytic vesicles is clathrin, which appears as a three-legged heteropolymer (known as a triskelion) that assembles into polyhedral baskets principally made up of pentagonal and hexagonal faces. In vitro, this assembly depends on the pH, with baskets forming more readily at low pH and less readily at high pH. We have developed procedures, based on static and dynamic light scattering, to determine the radius of gyration, Rg, and hydrodynamic radius, RH, of isolated triskelia under conditions where basket assembly occurs. Calculations based on rigid molecular bead models of a triskelion show that the measured values can be accounted for by bending of the legs and a puckering at the vertex. We also show that the values of Rg and R H measured for clathrin triskelia in solution are qualitatively consistent with the conformation of an individual triskelion that is part of a "D6 barrel" basket assembly measured by cryo-EM tomography. We extended this study by performing small angle neutron scattering (SANS) experiments on isolated triskelia in solution under conditions where baskets do not assemble. SANS experiments were consistent with previous static light scattering experiments but showed a shoulder in the scattering function at intermediate q-values just beyond the central diffraction peak (the Guinier regime). Theoretical calculations based on rigid bead models of a triskelion showed well-defined features in this region different from the experiment. A flexible bead-spring model of a triskelion and Brownian dynamics simulations were used to generate a time averaged scattering function. This model adequately described the experimental data for flexibilities close to previous estimates from the analysis of electron micrographs.

  20. Neutron scattering characterization of homopolymers and graft-copolymer micelles in supercritical carbon dioxide

    SciTech Connect

    Chillura-Martino, D; Triolo, R.; McClain, J.B.

    1995-12-31

    Supercritical fluids are becoming an attractive alternative to the liquid solvents traditionally used as polymerization media. As the synthesis proceeds, a wide range of colloidal aggregates form, but there has hitherto been no way to measure such structures directly. We have applied small-angle neutron scattering (SANS) to characterize such systems, and although SCF polymerizations are carried out at high pressures, the penetrating power of the neutron beam means that typical cell windows are virtually transparent. Systems studied include molecules soluble in CO{sub 2} (e.g. polyfluoro-octyl acrylate or PFOA) and this polymer has previously been shown to exhibit a positive second virial coefficient (A{sub 2}). Other CO{sub 2}-soluble polymers include hexafluoro-polypropylene oxide (HFPPO), which appears to have a second virial coefficient which is close to zero (10{sup 4}A{sub 2} {approx_equal} 0 +{+-} 0.2 cm{sup 3} g{sup -2} mol). Polydimethylsiloxane (PDMS), is soluble on the molecular level only in the limit of dilute solution and seems to form aggregates as the concentration increases (c > 0.01 g cm{sup -3}). Other polymers (e.g. polystyrene) are insoluble in CO{sub 2}, though polymerizations may be accomplished via the use of PS-PFOA blockcopolymer stabilizers, which are also amenable to SANS characterization, and have been shown to form micelles in CO{sub 2}. Other amphiphilic surfactant molecules that form micelles include PFOA-polyethylene oxide (PFOA-PEO) graft copolymers, which swell as the CO{sub 2} medium is saturated with water. These systems have been characterized by SANS, by taking advantage of the different contrast options afforded by substituting D{sub 2}O for H{sub 2}O. This paper illustrates the utility of SANS to measure molecular dimensions, thermodynamic variables, molecular weights, micelle structures etc. in supercritical CO{sub 2}.

  1. 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.

  2. Effective interactions in lysozyme aqueous solutions: a small-angle neutron scattering and computer simulation study.

    PubMed

    Abramo, M C; Caccamo, C; Costa, D; Pellicane, G; Ruberto, R; Wanderlingh, U

    2012-01-21

    We report protein-protein structure factors of aqueous lysozyme solutions at different pH and ionic strengths, as determined by small-angle neutron scattering experiments. The observed upturn of the structure factor at small wavevectors, as the pH increases, marks a crossover between two different regimes, one dominated by repulsive forces, and another one where attractive interactions become prominent, with the ensuing development of enhanced density fluctuations. In order to rationalize such experimental outcome from a microscopic viewpoint, we have carried out extensive simulations of different coarse-grained models. We have first studied a model in which macromolecules are described as soft spheres interacting through an attractive r(-6) potential, plus embedded pH-dependent discrete charges; we show that the uprise undergone by the structure factor is qualitatively predicted. We have then studied a Derjaguin-Landau-Verwey-Overbeek (DLVO) model, in which only central interactions are advocated; we demonstrate that this model leads to a protein-rich/protein-poor coexistence curve that agrees quite well with the experimental counterpart; experimental correlations are instead reproduced only at low pH and ionic strengths. We have finally investigated a third, "mixed" model in which the central attractive term of the DLVO potential is imported within the distributed-charge approach; it turns out that the different balance of interactions, with a much shorter-range attractive contribution, leads in this latter case to an improved agreement with the experimental crossover. We discuss the relationship between experimental correlations, phase coexistence, and features of effective interactions, as well as possible paths toward a quantitative prediction of structural properties of real lysozyme solutions.

  3. Coupling of laser excitation and inelastic neutron scattering: attempt to probe the dynamics of light-induced C-phycocyanin dynamics.

    PubMed

    Combet, Sophie; Pieper, Jörg; Coneggo, Frédéric; Ambroise, Jean-Pierre; Bellissent-Funel, Marie-Claire; Zanotti, Jean-Marc

    2008-06-01

    Excitation energy transfer (EET) in light-harvesting antennae is a highly efficient key event in photosynthesis, where light-induced dynamics of the antenna pigment-protein complexes may play a functional role. So far, however, the relationship between EET and protein dynamics remains unknown. C-phycocyanin (C-PC) is the main pigment/protein complex present in the cyanobacterial antenna, called "phycobilisome". The aim of the present study was to investigate light-induced C-PC internal thermal motions (ps timescale) measured by inelastic neutron scattering. To synchronize the beginning of the laser flash (6 ns duration) with that of the neutron test pulse ( approximately 87 micros duration), we developed a novel type of "time-resolved" experimental setup on MIBEMOL time-of-flight neutron spectrometer (LLB, France). Data acquisition has been modified to get quasi-simultaneously "light" and "dark" measurements (with and without laser, respectively) and eliminate many spurious effects that could occur on the sample during the experiment. The study was carried out on concentrated C-PC ( approximately 135 g/L protein in D(2)O phosphate buffer), contained in an aluminium/sapphire sample holder (almost "transparent" for neutrons) and homogeneously illuminated inside an "integrating sphere". We observed very similar incoherent dynamical structure factors of C-PC with or without light. The vibrational density of states showed two very slightly increased vibrational modes with light, at approximately 30 and approximately 50 meV ( approximately 240 and approximately 400 cm(-1), respectively). These effects have to be verified by further experiments before probing any temporal evolution, by introducing a time delay between the laser flash and the neutron test pulse.

  4. The frustrated fcc antiferromagnet Ba2 YOsO6: Structural characterization, magnetic properties and neutron scattering studies

    DOE PAGES

    Kermarrec, E.; Marjerrison, Casey A.; Thompson, C. M.; ...

    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

  5. 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

  6. 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; ...

    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

  7. Magnetic-field-dependent small-angle neutron scattering on random anisotropy ferromagnets

    NASA Astrophysics Data System (ADS)

    Michels, Andreas; Weissmüller, Jörg

    2008-06-01

    We report on the recently developed technique of magnetic-field-dependent small-angle neutron scattering (SANS), with attention to bulk ferromagnets exhibiting random magnetic anisotropy. In these materials, the various magnetic anisotropy fields (magnetocrystalline, magnetoelastic, and/or magnetostatic in origin) perturb the perfectly parallel spin alignment of the idealized ferromagnetic state. By varying the applied magnetic field, one can control one of the ordering terms which competes with the above-mentioned perturbing fields. Experiments which explore the ensuing reaction of the magnetization will therefore provide information not only on the field-dependent spin structure but, importantly, on the underlying magnetic interaction terms. This strategy, which underlies conventional studies of hysteresis loops in magnetometry, is here combined with magnetic SANS. While magnetometry generally records only a single scalar quantity, the integral magnetization, SANS provides access to a vastly richer data set, the Fourier spectrum of the response of the spin system as a function of the magnitude and orientation of the wave vector. The required data-analysis procedures have recently been established, and experiments on a number of magnetic materials, mostly nanocrystalline or nanocomposite metals, have been reported. Here, we summarize the theory of magnetic-field-dependent SANS along with the underlying description of random anisotropy magnets by micromagnetic theory. We review experiments which have explored the magnetic interaction parameters, the value of the exchange-stiffness constant as well as the Fourier components of the magnetic anisotropy field and of the magnetostatic stray field. A model-independent approach, based on the experimental autocorrelation function of the spin misalignment, provides access to the characteristic length of the spin misalignment. The field dependence of this quantity is in quantitative agreement with the predictions of

  8. Neutron scatter studies of chromatin structure related to functions. Progress report, July 1, 1988--June 30, 1989

    SciTech Connect

    Bradbury, E.M.

    1989-12-31

    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.

  9. In-Plane Correlations in a Polymer-Supported Lipid Membrane Measured by Off-Specular Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Jablin, Michael S.; Zhernenkov, Mikhail; Toperverg, Boris P.; Dubey, Manish; Smith, Hillary L.; Vidyasagar, Ajay; Toomey, Ryan; Hurd, Alan J.; Majewski, Jaroslaw

    2011-04-01

    Polymer-supported single lipid bilayers are models to study configurations of cell membranes. We used off-specular neutron scattering to quantify in-plane height-height correlations of interfacial fluctuations of such a lipid bilayer. As temperature decreased from 37°C to 25°C, the polymer swells and the polymer-supported lipid membrane deviates from its initially nearly planar structure. A correlation length characteristic of capillary waves changes from 30μm at 37°C to 11μm at 25°C, while the membrane bending rigidity remains roughly constant in this temperature range.

  10. Characterization of neutron scatter for the 25-m neutron time of flight detector at the Z Accelerator

    NASA Astrophysics Data System (ADS)

    Norris, Edward; Hahn, Kelly; Chandler, Gordon; Ruiz, Carlos; Styron, Jedediah; Cooper, Gary; Jones, Brent; Torres, Jose; Spencer, Decker; Nelson, Alan

    2016-10-01

    We are investigating neutron scattering effects using Monte Carlo simulations for neutron time of flight (NTOF) detectors fielded at the Z Accelerator at Sandia National Laboratories. For the radial NTOF detector at 25 m, a large scatter distribution is observed during and after primary DD neutron signals produced during inertial-confinement fusion experiments which obfuscates inference of quantities such as ion temperature, yield, and liner areal density. We present comparisons of measurements with simulation results. We also propose improvements to this line-of-sight. Sandia is sponsored by the U.S. DOE's NNSA under contract DE-AC04-94AL85000.

  11. Final report: DOE Grant ''Development of focusing monochromators for neutron scattering instruments'' (DE-FG02-96ER45599)

    SciTech Connect

    Popovici, Mihai P.

    2000-03-21

    Bent crystal monochromators were developed for the neutron scattering community: (1) doubly focusing bulk silicon, for high-resolution neutron diffraction; (2) doubly focusing multi-wafer silicon, for residual stress instruments; (3) silicon-wafer: (a) with pneumatic spherical bending, (b) with mechanical cylindrical bending, (c) with mechanical two-dimensional bending, for high-resolution three-axis spectrometry; (4) doubly focusing multi-wafer silicon, for epithermal (eV range) neutrons; (5) doubly focusing composite pyrolytic graphite (low-cost), for high-flux applications.

  12. Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue.

    PubMed

    Vonci, Michele; Giansiracusa, Marcus J; Gable, Robert W; Van den Heuvel, Willem; Latham, Kay; Moubaraki, Boujemaa; Murray, Keith S; Yu, Dehong; Mole, Richard A; Soncini, Alessandro; Boskovic, Colette

    2016-02-04

    Ab initio calculations carried out on the Tb analogue of the single-molecule magnet family Na9[Ln(W5O18)2] (Ln = Nd, Gd, Ho and Er) have allowed interpretation of the inelastic neutron scattering spectra. The combined experimental and theoretical approach sheds new light on the sensitivity of the electronic structure of the Tb(III) ground and excited states to small structural distortions from axial symmetry, thus revealing the subtle relationship between molecular geometry and magnetic properties of the two isostructural species that comprise the sample.

  13. Strain induced directional coarsening in nickel based superalloys: Investigation on kinetics using the small angle neutron scattering (SANS) technique

    SciTech Connect

    Veron, M.; Bastie, P.

    1997-08-01

    Using the small angle neutron scattering technique, the authors have observed rafting in nickel based single crystal superalloys. Kinetics of morphological evolution of the precipitates have been studied in situ. Therefore the authors used a special furnace designed for the ageing of prestrained specimens under a neutron beam. The evolution of both the precipitate aspect ratio and the distance between precipitates confirms the importance of strain in the directional coarsening process. Results are presented and discussed regarding kinetics and microstructural aspects. In such conditions, rafts seem to be different from those obtained after a creep test.

  14. Magnetic Order and Crystal Field Excitations in Er2Ru2O7: A Neutron Scattering Study

    SciTech Connect

    Ehlers, Georg; Gardner, Jason

    2009-01-01

    The magnetic pyrochlore Er{sub 2}Ru{sub 2}O{sub 7} has been studied with neutron scattering and susceptibility measurements down to a base temperature of 270 mK. For the low temperature phase in which the Er sublattice orders, new magnetic Bragg peaks are reported which can be indexed with integer (hkl) for a face centered cubic cell. Inelastic measurements reveal a wealth of crystal field levels of the Er ion and a copious amount of magnetic scattering below 15 meV. The three lowest groups of crystal field levels are at 6.7, 9.1 and 18.5 meV.

  15. Liquid water with an ab initio potential - X-ray and neutron scattering from 238 to 368 K

    NASA Astrophysics Data System (ADS)

    Corongiu, Giorgina; Clementi, Enrico

    1992-08-01

    The study reports molecular dynamics simulations with the Nieser-Corongiu-Clementi flexible water molecules (NCC-vib) ab initio potential at a number of temperatures ranging from 242 to 361 K for H2O and from 238 to 368 K for D2O. Each simulation was carried out, after equilibration, for 12 pcs. The computed trajectories are used to study structural properties as a function of the temperature. Water geometry in the liquid, pair correlation functions, coordination numbers, and X-ray and neutron scattering structure functions are compared with available experiments. The overall agreement is quite satisfactory, validating the reliability of the NCC-vib interaction potential.

  16. A Study of Cross-linked Regions of Poly(Vinyl Alcohol) Gels by Small-Angle Neutron Scattering

    NASA Astrophysics Data System (ADS)

    Lawrence, Mathias B.; Desa, J. A. E.; Aswal, V. K.

    2011-07-01

    A poly(vinyl alcohol)-borax cross-linked hydrogel has been studied by Small Angle Neutron Scattering as a function of borax concentration in the wave-vector transfer (Q) range of 0.017 Å-1 to 0.36 Å-1. It is found that as the concentration of borax increases, so does the intensity of scattering in this range. Beyond a borax concentration of 2 mg/ml, the increase in cross-linked PVA chains leads to cross-linked units larger than 150 Å as evidenced by a reduction in intensity in the lower Q region.

  17. Neutron Scattering and Dielectric Study on the Structural and Dynamical Peculiar Properties of Poly(vinyl chloride)

    SciTech Connect

    Arbe, A.; Farago, B.; Frick, B.

    2004-04-30

    In this work we have studied the anomalous dynamical behavior of poly(vinyl chloride) (PVC) searching its origin in the dynamical heterogeneities arising from the structural peculiarities of this polymer. For this purpose we have combined dielectric spectroscopy, coherent and incoherent neutron scattering for the dynamics investigation, and SANS for resolving the heterogeneous structure of PVC. The SANS experiments indicate the existence of structural modulations that persist in the temperature range T < 430 K. We show that a distribution of glass transition temperatures due to these density modulations causes the broadening of the response from the structural relaxation and the anomalous momentum transfer dependence of the incoherent scattering function.

  18. Quasielastic neutron scattering investigation of motion of water molecules in n-propyl alcohol-water mixture.

    PubMed

    Nakada, Masaru; Maruyama, Kenji; Yamamuro, Osamu; Misawa, Masakatsu

    2009-02-21

    The dynamics of water molecules in the n-propyl alcohol-water mixtures is investigated by using quasielastic neutron scattering measurements. The dynamic structure factor S(Q,E) obtained from incoherent scattering of hydrogen atoms of water is fitted with jump diffusion and relaxing cage models. The diffusion constant obtained from the relaxing cage model, which gives better fitting with S(Q,E), shows better agreement to the experimental value than that of jump diffusion model. The dependence of translational relaxation time tau(T)(Q) and stretched exponent beta(T)(Q) on the fraction of hydrophobic hydrating water molecules in the solution is discussed.

  19. Quasielastic neutron scattering investigation of motion of water molecules in n-propyl alcohol-water mixture

    NASA Astrophysics Data System (ADS)

    Nakada, Masaru; Maruyama, Kenji; Yamamuro, Osamu; Misawa, Masakatsu

    2009-02-01

    The dynamics of water molecules in the n-propyl alcohol-water mixtures is investigated by using quasielastic neutron scattering measurements. The dynamic structure factor S(Q,E) obtained from incoherent scattering of hydrogen atoms of water is fitted with jump diffusion and relaxing cage models. The diffusion constant obtained from the relaxing cage model, which gives better fitting with S(Q,E), shows better agreement to the experimental value than that of jump diffusion model. The dependence of translational relaxation time τT(Q) and stretched exponent βT(Q) on the fraction of hydrophobic hydrating water molecules in the solution is discussed.

  20. Quasi-elastic neutron scattering studies of protein dynamics. Progress report, November 1, 1992--May 25, 1993

    SciTech Connect

    Rorschach, H.E.

    1993-05-25

    Results that shed new light on the study of protein dynamics were obtained by quasi-elastic neutron scattering. The triple axis instrument H-9 supplied by the cold source was used to perform a detailed study of the quasi-elastic spectrum and the Debye-Waller factor for trypsin in powder form, in solution, and in crystals. A preliminary study of myoglobin crystals was also done. A new way to view the results of quasi-elastic scattering experiments is sketched, and the data on trypsin are presented and analyze according to this new picture.

  1. Morphology of poly(ethylene oxide) dissolved in a room temperature ionic liquid: a small angle neutron scattering study.

    PubMed

    Triolo, Alessandro; Russina, Olga; Keiderling, Uwe; Kohlbrecher, Joachim

    2006-02-02

    Solutions of deuterated poly(ethylene oxide) (d-PEO) in 1-butyl-3-methyl imidazolium tetrafluoroborate ([bmim][BF4]), a prototype room-temperature ionic liquid (RTIL), have been studied at room temperature over a range of polymer concentrations, using small angle neutron scattering (SANS), characterizing the conformation of PEO dissolved in RTILs. [bmim][BF4] behaves as a good solvent for d-PEO, which organizes in this solvent in non entangled random coils. These findings will help in optimizing the designing of microemulsions in these potentially environmentally friendly solvents.

  2. Dynamics measured by neutron scattering correlates with the organization of bioenergetics complexes in natural membranes from hyperthermophile and mesophile bacteria.

    PubMed

    Peters, J; Giudici-Orticoni, M T; Zaccai, G; Guiral, M

    2013-07-01

    Various models on membrane structure and organization of proteins and complexes in natural membranes emerged during the last years. However, the lack of systematic dynamical studies to complement structural investigations hindered the establishment of a more complete picture of these systems. Elastic incoherent neutron scattering gives access to the dynamics on a molecular level and was applied to natural membranes extracted from the hyperthermophile Aquifex aeolicus and the mesophile Wolinella succinogenes bacteria. The results permitted to extract a hierarchy of dynamic flexibility and atomic resilience within the samples, which correlated with the organization of proteins in bioenergetics complexes and the functionality of the membranes.

  3. Small angle neutron scattering for the structural study of intrinsically disordered proteins in solution: a practical guide.

    PubMed

    Gabel, Frank

    2012-01-01

    Small angle neutron scattering (SANS) allows studying bio-macromolecular structures and interactions in solution. It is particularly well-suited to study structural properties of intrinsically disordered proteins (IDPs) over a wide range of length-scales ranging from global aspects (radii of gyration and molecular weight) down to short-distance properties (e.g., cross-sectional analysis). In this book chapter, we provide a practical guide on how to carry out SANS experiments on IDPs and discuss the complementary aspects and strengths of SANS with respect to small angle X-ray scattering (SAXS).

  4. 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.

  5. Development and Validation of Temperature Dependent Thermal Neutron Scattering Laws for Applications and Safety Implications in Generation IV Reactor Designs

    SciTech Connect

    Ayman Hawari

    2008-06-20

    The overall obljectives of this project are to critically review the currently used thermal neutron scattering laws for various moderators as a function of temperature, select as well documented and representative set of experimental data sensitive to the neutron spectra to generate a data base of benchmarks, update models and models parameters by introducing new developments in thermalization theory and condensed matter physics into various computational approaches in establishing the scattering laws, benchmark the results against the experimentatl set. In the case of graphite, a validation experiment is performed by observing nutron slowing down as a function of temperatures equal to or greater than room temperature.

  6. Investigation of coercivity mechanism in hot deformed Nd-Fe-B permanent magnets by small-angle neutron scattering

    SciTech Connect

    Yano, M. Manabe, A.; Shoji, T.; Kato, A.; Ono, K.; Harada, M.; Kohlbrecher, J.

    2014-05-07

    The magnetic reversal behaviors of single domain sized Nd-Fe-B permanent magnets, with and without isolation between the Nd{sub 2}Fe{sub 14}B grains, was clarified using small-angle neutron scattering (SANS). The SANS patterns obtained arose from changes in the magnetic domains and were analyzed using the Teubner–Stray model, a phenomenological correlation length model, to quantify the periodicity and morphology of the magnetic domains. The results indicated that the magnetic reversal evolved with the magnetic domains that had similar sized grains. The grain isolation enabled us to realize the reversals of single domains.

  7. Small-angle neutron scattering data on C{sub 60} clusters in weakly polar solutions of fullerenes

    SciTech Connect

    Tropin, T. V. Avdeev, M. V.; Aksenov, V. L.

    2007-05-15

    Solutions of fullerence C{sub 60} in carbon disulfide CS{sub 2} have been investigated by small-angle neutron scattering. Combination of solubility, contrast, and incoherent scattering make it possible to measure and analyze the relatively small scattering cross section of this system. Along with single fullerene molecules, a small amount of large fullerene clusters (more than 100 A in size) is found in these solutions. The formation of these clusters depends on the procedure of solution preparation. The size distribution functions of clusters are compared with the results of the phenomenological cluster model of fullerene solubility.

  8. Quasielastic neutron scattering measurements and ab initio MD-simulations on single ion motions in molten NaF

    NASA Astrophysics Data System (ADS)

    Demmel, F.; Mukhopadhyay, S.

    2016-01-01

    The ionic stochastic motions in the molten alkali halide NaF are investigated by quasielastic neutron scattering and first principles molecular dynamics simulation. Quasielastic neutron scattering was employed to extract the diffusion behavior of the sodium ions in the melt. An extensive first principles based simulation on a box of up to 512 particles has been performed to complement the experimental data. From that large box, a smaller 64-particle box has then been simulated over a runtime of 60 ps. A good agreement between calculated and neutron data on the level of spectral shape has been obtained. The obtained sodium diffusion coefficients agree very well. The simulation predicts a fluorine diffusion coefficient similar to the sodium one. Applying the Nernst-Einstein equation, a remarkable large cross correlation between both ions can be deduced. The velocity cross correlations demonstrate a positive correlation between the ions over a period of 0.1 ps. That strong correlation is evidence that the unlike ions do not move completely statistically independent and have a strong association over a short period of time.

  9. Quasielastic neutron scattering measurements and ab initio MD-simulations on single ion motions in molten NaF

    SciTech Connect

    Demmel, F.; Mukhopadhyay, S.

    2016-01-07

    The ionic stochastic motions in the molten alkali halide NaF are investigated by quasielastic neutron scattering and first principles molecular dynamics simulation. Quasielastic neutron scattering was employed to extract the diffusion behavior of the sodium ions in the melt. An extensive first principles based simulation on a box of up to 512 particles has been performed to complement the experimental data. From that large box, a smaller 64-particle box has then been simulated over a runtime of 60 ps. A good agreement between calculated and neutron data on the level of spectral shape has been obtained. The obtained sodium diffusion coefficients agree very well. The simulation predicts a fluorine diffusion coefficient similar to the sodium one. Applying the Nernst-Einstein equation, a remarkable large cross correlation between both ions can be deduced. The velocity cross correlations demonstrate a positive correlation between the ions over a period of 0.1 ps. That strong correlation is evidence that the unlike ions do not move completely statistically independent and have a strong association over a short period of time.

  10. Fast, quantitative, and nondestructive evaluation of hydrided LWR fuel cladding by small angle incoherent neutron scattering of hydrogen

    SciTech Connect

    Yan, Y.; Qian, S.; Littrell, K.; Parish, C. M.; Plummer, L. K.

    2015-02-13

    A non-destructive neutron scattering method to precisely measure the uptake of hydrogen and the distribution of hydride precipitates in light water reactor (LWR) fuel cladding was developed. Zircaloy-4 cladding used in commercial LWRs was used to produce hydrided specimens. The hydriding apparatus consists of a closed stainless steel vessel that contains Zr alloy specimens and hydrogen gas. Following hydrogen charging, the hydrogen content of the hydrided specimens was measured using the vacuum hot extraction method, by which the samples with desired hydrogen concentration were selected for the neutron study. Optical microscopy shows that our hydriding procedure results in uniform distribution of circumferential hydrides across the wall. Small angle neutron incoherent scattering was performed in the High Flux Isotope Reactor at Oak Ridge National Laboratory. This study demonstrates that the hydrogen in commercial Zircaloy-4 cladding can be measured very accurately in minutes by this nondestructive method over a wide range of hydrogen concentrations from a very small amount ( 20 ppm) to over 1000 ppm. The hydrogen distribution in a tube sample was obtained by scaling the neutron scattering rate with a factor determined by a calibration process using standard, destructive direct chemical analysis methods on the specimens. This scale factor will be used in future tests with unknown hydrogen concentrations, thus providing a nondestructive method for absolute hydrogen concentration determination.

  11. Fast, quantitative, and nondestructive evaluation of hydrided LWR fuel cladding by small angle incoherent neutron scattering of hydrogen

    DOE PAGES

    Yan, Y.; Qian, S.; Littrell, K.; ...

    2015-02-13

    A non-destructive neutron scattering method to precisely measure the uptake of hydrogen and the distribution of hydride precipitates in light water reactor (LWR) fuel cladding was developed. Zircaloy-4 cladding used in commercial LWRs was used to produce hydrided specimens. The hydriding apparatus consists of a closed stainless steel vessel that contains Zr alloy specimens and hydrogen gas. Following hydrogen charging, the hydrogen content of the hydrided specimens was measured using the vacuum hot extraction method, by which the samples with desired hydrogen concentration were selected for the neutron study. Optical microscopy shows that our hydriding procedure results in uniform distributionmore » of circumferential hydrides across the wall. Small angle neutron incoherent scattering was performed in the High Flux Isotope Reactor at Oak Ridge National Laboratory. This study demonstrates that the hydrogen in commercial Zircaloy-4 cladding can be measured very accurately in minutes by this nondestructive method over a wide range of hydrogen concentrations from a very small amount ( 20 ppm) to over 1000 ppm. The hydrogen distribution in a tube sample was obtained by scaling the neutron scattering rate with a factor determined by a calibration process using standard, destructive direct chemical analysis methods on the specimens. This scale factor will be used in future tests with unknown hydrogen concentrations, thus providing a nondestructive method for absolute hydrogen concentration determination.« less

  12. Single-Volume Neutron Scatter Camera for High-Efficiency Neutron Imaging and Source Characterization. Year 2 of 3 Summary

    SciTech Connect

    Brubaker, Erik

    2015-10-01

    The neutron scatter camera (NSC), an imaging spectrometer for fission energy neutrons, is an established and proven detector for nuclear security applications such as weak source detection of special nuclear material (SNM), arms control treaty verification, and emergency response. Relative to competing technologies such as coded aperture imaging, time-encoded imaging, neutron time projection chamber, and various thermal neutron imagers, the NSC provides excellent event-by-event directional information for signal/background discrimination, reasonable imaging resolution, and good energy resolution. Its primary drawback is very low detection efficiency due to the requirement for neutron elastic scatters in two detector cells. We will develop a singlevolume double-scatter neutron imager, in which both neutron scatters can occur in the same large active volume. If successful, the efficiency will be dramatically increased over the current NSC cell-based geometry. If the detection efficiency approaches that of e.g. coded aperture imaging, the other inherent advantages of double-scatter imaging would make it the most attractive fast neutron detector for a wide range of security applications.

  13. Sterile Neutrino Experiments I: Accelerator-based

    NASA Astrophysics Data System (ADS)

    Toups, Matthew

    2017-01-01

    The Standard Model is the theory that describes the fundamental constituents of matter and their interactions. Despite its great success, there still exists evidence for a wide range of phenomena, which lie outside the framework of the Standard Model. Among these, neutrino flavor oscillations hold great promise to bring insight to the field towards a theory that transcends the Standard Model. The discovery of light, sterile neutrinos that mix with the three active neutrino flavors and modify the standard three-neutrino oscillation probabilities in vacuum and matter would be a major breakthrough for the field and contribute to our overall understanding of neutrino mass and mixing. Current indications for light sterile neutrinos come from a variety of experiments reporting anomalies. The accelerator-based LSND and MiniBooNE experiments, for example, reported an excess of electron-type neutrinos over short baselines, which if interpreted as due to νμ ->νe (or νμ ->νe) oscillations, would imply the existence of a fourth light neutrino mass state. On the other hand, null results from other accelerator-based neutrino oscillation experiments searching for sterile neutrinos have put constraints on the possible existence of these particles. This talk will review the accelerator-based searches for light, sterile neutrinos as well as the prospects for confirming or refuting their existence in the coming years.

  14. Structural and magnetic properties of transition metal substituted BaFe2As2 compounds studied by x-ray and neutron scattering

    SciTech Connect

    Kim, Min Gyu

    2012-01-01

    The purpose of my dissertation is to understand the structural and magnetic properties of the newly discovered FeAs-based superconductors and the interconnection between superconductivity, antiferromagnetism, and structure. X-ray and neutron scattering techniques are powerful tools to directly observe the structure and magnetism in this system. I used both x-ray and neutron scattering techniques on different transition substituted BaFe2As2 compounds in order to investigate the substitution dependence of structural and magnetic transitions and try to understand the connections between them.

  15. Neutron diffraction experiments with 40T pulsed magnets

    NASA Astrophysics Data System (ADS)

    Ohoyama, K.; Katoh, N.; Nojiri, H.; Matsuda, Y. H.; Hiraka, H.; Ikeda, K.; Shimizu, H. M.

    2006-11-01

    Aiming at realising neutron scattering experiments under B = 40T magnetic fields, we are developing diffusive techniques for neutron diffraction with a long pulse magnet. For the present experiments, we succeeded in observing the spin-flop transition of the antiferromagnet MnF2 around B = 10T using a 20T pulsed magnet on a neutron spectrometer installed at a reactor. 35T pulsed magnetic fields were also successfully generated.

  16. Accelerator Based Tools of Stockpile Stewardship

    NASA Astrophysics Data System (ADS)

    Seestrom, Susan

    2017-01-01

    The Manhattan Project had to solve difficult challenges in physics and materials science. During the cold war a large nuclear stockpile was developed. In both cases, the approach was largely empirical. Today that stockpile must be certified without nuclear testing, a task that becomes more difficult as the stockpile ages. I will discuss the role of modern accelerator based experiments, such as x-ray radiography, proton radiography, neutron and nuclear physics experiments, in stockpile stewardship. These new tools provide data of exceptional sensitivity and are answering questions about the stockpile, improving our scientific understanding, and providing validation for the computer simulations that are relied upon to certify todays' stockpile.

  17. Coupling of the hydration water dynamics and the internal dynamics of actin detected by quasielastic neutron scattering

    SciTech Connect

    Fujiwara, Satoru; Plazanet, Marie; Oda, Toshiro

    2013-02-15

    Highlights: ► Quasielastic neutron scattering spectra of F-actin and G-actin were measured. ► Analysis of the samples in D{sub 2}O and H{sub 2}O provided the spectra of hydration water. ► The first layer hydration water around F-actin is less mobile than around G-actin. ► This difference in hydration water is in concert with the internal dynamics of actin. ► Water outside the first layer behaves bulk-like but influenced by the first layer. -- Abstract: In order to characterize dynamics of water molecules around F-actin and G-actin, quasielastic neutron scattering experiments were performed on powder samples of F-actin and G-actin, hydrated either with D{sub 2}O or H{sub 2}O, at hydration ratios of 0.4 and 1.0. By combined analysis of the quasielastic neutron scattering spectra, the parameter values characterizing the dynamics of the water molecules in the first hydration layer and those of the water molecules outside of the first layer were obtained. The translational diffusion coefficients (D{sub T}) of the hydration water in the first layer were found to be 1.2 × 10{sup −5} cm{sup 2}/s and 1.7 × 10{sup −5} cm{sup 2}/s for F-actin and G-actin, respectively, while that for bulk water was 2.8 × 10{sup −5} cm{sup 2}/s. The residence times were 6.6 ps and 5.0 ps for F-actin and G-actin, respectively, while that for bulk water was 0.62 ps. These differences between F-actin and G-actin, indicating that the hydration water around G-actin is more mobile than that around F-actin, are in concert with the results of the internal dynamics of F-actin and G-actin, showing that G-actin fluctuates more rapidly than F-actin. This implies that the dynamics of the hydration water is coupled to the internal dynamics of the actin molecules. The D{sub T} values of the water molecules outside of the first hydration layer were found to be similar to that of bulk water though the residence times are strongly affected by the first hydration layer. This supports the

  18. Accelerator-based neutrino oscillation experiments

    SciTech Connect

    Harris, Deborah A.; /Fermilab

    2007-12-01

    Neutrino oscillations were first discovered by experiments looking at neutrinos coming from extra-terrestrial sources, namely the sun and the atmosphere, but we will be depending on earth-based sources to take many of the next steps in this field. This article describes what has been learned so far from accelerator-based neutrino oscillation experiments, and then describe very generally what the next accelerator-based steps are. In section 2 the article discusses how one uses an accelerator to make a neutrino beam, in particular, one made from decays in flight of charged pions. There are several different neutrino detection methods currently in use, or under development. In section 3 these are presented, with a description of the general concept, an example of such a detector, and then a brief discussion of the outstanding issues associated with this detection technique. Finally, section 4 describes how the measurements of oscillation probabilities are made. This includes a description of the near detector technique and how it can be used to make the most precise measurements of neutrino oscillations.

  19. Quasielastic neutron scattering study of hydrogen motion in NbC0.71H0.28

    NASA Astrophysics Data System (ADS)

    Skripov, A. V.; Udovic, T. J.; Cook, J. C.; Hempelmann, R.; Rempel, A. A.; Gusev, A. I.

    2009-04-01

    In order to study the mechanism and parameters of H jump motion in the nonstoichiometric Nb carbides, we have performed quasielastic neutron scattering (QENS) measurements for NbC0.71H0.28 over the temperature range 11- 475 K. Our results indicate that about 30% of H atoms in this system participate in a fast diffusive motion. The temperature dependence of the corresponding H jump rate in the range 298-475 K follows the Arrhenius law with an activation energy of 328 ± 9 meV. The Q dependence of the QENS data suggests that the observed jump motion corresponds to long-range diffusion of H atoms along chains of the off-centre sites in carbon vacancies.

  20. X-ray magnetic circular dichroism and small angle neutron scattering study of thiol capped gold nanoparticles.

    SciTech Connect

    de la Venta, J.; Bouzas, V.; Pucci, A.; Laguna-Marco, M. A.; Haskel, D.; Pinel, E. F.; te Velthuis, S. G. E.; Hoffmann, A.; Lal, J.; Bleuel, M.; Ruggeri, G.; de Julian, C.; Garcia, M. A.; Univ. Complutense de Madrid; Inst. de Magnetismo Aplicado UCM; Univ. Pisa; Univ. di Padova

    2009-11-01

    X-ray magnetic circular dichroism (XMCD) and Small Angle Neutron Scattering (SANS) measurements were performed on thiol capped Au nanoparticles (NPs) embedded into polyethylene. An XMCD signal of 0.8 {center_dot} 10{sup -4} was found at the Au L{sub 3} edge of thiol capped Au NPs embedded in a polyethylene matrix for which Superconducting Quantum Interference Device (SQUID) magnetometry yielded a saturation magnetization, M{sub s}, of 0.06 emu/g{sub Au}. SANS measurements showed that the 3.2 nm average-diameter nanoparticles are 28% polydispersed, but no detectable SANS magnetic signal was found with the resolution and sensitivity accessible with the neutron experiment. A comparison with previous experiments carried out on Au NPs and multilayers, yield to different values between XMCD signals and magnetization measured by SQUID magnetometer. We discuss the origin of those differences.