Synchronous scattering and diffraction from gold nanotextured surfaces with structure factors

NASA Astrophysics Data System (ADS)

Gu, Min-Jhong; Lee, Ming-Tsang; Huang, Chien-Hsun; Wu, Chi-Chun; Chen, Yu-Bin

2018-05-01

Synchronous scattering and diffraction were demonstrated using reflectance from gold nanotextured surfaces at oblique (θi = 15° and 60°) incidence of wavelength λ = 405 nm. Two samples of unique auto-correlation functions were cost-effectively fabricated. Multiple structure factors of their profiles were confirmed with Fourier expansions. Bi-directional reflectance function (BRDF) from these samples provided experimental proofs. On the other hand, standard deviation of height and unique auto-correlation function of each sample were used to generate surfaces numerically. Comparing their BRDF with those of totally random rough surfaces further suggested that structure factors in profile could reduce specular reflection more than totally random roughness.

From average to local structure: a Rietveld and an atomic pair distribution function (PDF) study of selenium clusters in zeolite-NdY.

PubMed

Abeykoon, A M Milinda; Donner, Wolfgang; Brunelli, Michela; Castro-Colin, Miguel; Jacobson, Allan J; Moss, Simon C

2009-09-23

The structure of Se particles in the approximately 13 A diameter alpha-cages of zeolite NdY has been determined by Rietveld refinement and pair distribution function (PDF) analysis of X-ray data. With the diffuse scattering subtracted an average structure comprised of an undistorted framework containing nanoclusters of 20 Se atoms is observed. The intracluster correlations and the cluster-framework correlations which give rise to diffuse scattering were modeled by using PDF analysis.

Small-angle neutron scattering study of specific interaction and coordination structure formed by mono-acetyl-substituted dibenzo-20-crown-6-ether and cesium ions

DOE PAGES

Motokawa, Ryuhei; Kobayashi, Tohru; Endo, Hitoshi; ...

2015-10-26

This study uses small-angle neutron scattering (SANS) to elucidate the coordination structure of the complex of mono-acetyl-substituted dibenzo-20-crown-6-ether (ace-DB20C6) with cesium ions (Cs +). SANS profiles obtained for the complex of ace-DB20C6 and Cs + (ace-DB20C6/Cs) in deuterated dimethyl sulfoxide indicated that Cs + coordination resulted in a more compact structure than the free ace-DB20C6. The data were fitted well with SANS profiles calculated using Debye function for scattering on an absolute scattering intensity scale. For this theoretical calculation of the scattering profiles, the coordination structure proposed based on density functional theory calculation was used. Furthermore, we conclude that themore » SANS analysis experimentally supports the proposed coordination structure of ace-DB20C6/Cs and suggests the following: (1) the complex of ace-DB20C6 and Cs + is formed with an ace-DB20C6/Cs molar ratio of 1/1 and (2) the two benzene rings of ace-DB20C6 fold around Cs + above the center of the crown ether ring of ace-DB20C6.« less

Small-angle neutron scattering study of specific interaction and coordination structure formed by mono-acetyl-substituted dibenzo-20-crown-6-ether and cesium ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Motokawa, Ryuhei; Kobayashi, Tohru; Endo, Hitoshi

This study uses small-angle neutron scattering (SANS) to elucidate the coordination structure of the complex of mono-acetyl-substituted dibenzo-20-crown-6-ether (ace-DB20C6) with cesium ions (Cs +). SANS profiles obtained for the complex of ace-DB20C6 and Cs + (ace-DB20C6/Cs) in deuterated dimethyl sulfoxide indicated that Cs + coordination resulted in a more compact structure than the free ace-DB20C6. The data were fitted well with SANS profiles calculated using Debye function for scattering on an absolute scattering intensity scale. For this theoretical calculation of the scattering profiles, the coordination structure proposed based on density functional theory calculation was used. Furthermore, we conclude that themore » SANS analysis experimentally supports the proposed coordination structure of ace-DB20C6/Cs and suggests the following: (1) the complex of ace-DB20C6 and Cs + is formed with an ace-DB20C6/Cs molar ratio of 1/1 and (2) the two benzene rings of ace-DB20C6 fold around Cs + above the center of the crown ether ring of ace-DB20C6.« less

Calculation of the nucleon structure function from the nucleon wave function

NASA Technical Reports Server (NTRS)

Hussar, Paul E.

1993-01-01

Harmonic oscillator wave functions have played an historically important role in our understanding of the structure of the nucleon, most notably by providing insight into the mass spectra of the low-lying states. High energy scattering experiments are known to give us a picture of the nucleon wave function at high-momentum transfer and in a frame in which the nucleon is traveling fast. A simple model that crosses the twin bridges of momentum scale and Lorentz frame that separate the pictures of the nucleon wave function provided by the deep inelastic scattering data and by the oscillator model is presented.

The Scattering Properties of Natural Terrestrial Snows versus Icy Satellite Surfaces

NASA Technical Reports Server (NTRS)

Domingue, Deborah; Hartman, Beth; Verbiscer, Anne

1997-01-01

Our comparisons of the single particle scattering behavior of terrestrial snows and icy satellite regoliths to the laboratory particle scattering measurements of McGuire and Hapke demonstrate that the differences between icy satellite regoliths and their terrestrial counterparts are due to particle structures and textures. Terrestrial snow particle structures define a region in the single particle scattering function parameter space separate from the regions defined by the McGuire and Hapke artificial laboratory particles. The particle structures and textures of the grains composing icy satellites regoliths are not simple or uniform but consist of a variety of particle structure and texture types, some of which may be a combination of the particle types investigated by McGuire and Hapke.

Backscattering from a Gaussian distributed, perfectly conducting, rough surface

NASA Technical Reports Server (NTRS)

Brown, G. S.

1977-01-01

The problem of scattering by random surfaces possessing many scales of roughness is analyzed. The approach is applicable to bistatic scattering from dielectric surfaces, however, this specific analysis is restricted to backscattering from a perfectly conducting surface in order to more clearly illustrate the method. The surface is assumed to be Gaussian distributed so that the surface height can be split into large and small scale components, relative to the electromagnetic wavelength. A first order perturbation approach is employed wherein the scattering solution for the large scale structure is perturbed by the small scale diffraction effects. The scattering from the large scale structure is treated via geometrical optics techniques. The effect of the large scale surface structure is shown to be equivalent to a convolution in k-space of the height spectrum with the following: the shadowing function, a polarization and surface slope dependent function, and a Gaussian factor resulting from the unperturbed geometrical optics solution. This solution provides a continuous transition between the near normal incidence geometrical optics and wide angle Bragg scattering results.

Measurement of the structure function of the nearly free neutron using spectator tagging in inelastic 2H(e ,e'ps )X scattering with CLAS

NASA Astrophysics Data System (ADS)

Tkachenko, S.; Baillie, N.; Kuhn, S. E.; Zhang, J.; Arrington, J.; Bosted, P.; Bültmann, S.; Christy, M. E.; Fenker, H.; Griffioen, K. A.; Kalantarians, N.; Keppel, C. E.; Melnitchouk, W.; Tvaskis, V.; Adhikari, K. P.; Aghasyan, M.; Amaryan, M. J.; Anefalos Pereira, S.; Avakian, H.; Ball, J.; Baltzell, N. A.; Battaglieri, M.; Bedlinskiy, I.; Biselli, A. S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Cole, P. L.; Contalbrigo, M.; Cortes, O.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Dodge, G. E.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fleming, J. A.; Garillon, B.; Gevorgyan, N.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Golovatch, E.; Gothe, R. W.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Harrison, N.; Hattawy, M.; Hicks, K.; Ho, D.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Jo, H. S.; Keller, D.; Khandaker, M.; Kim, A.; Kim, W.; King, P. M.; Klein, A.; Klein, F. J.; Koirala, S.; Kubarovsky, V.; Kuleshov, S. V.; Lenisa, P.; Lewis, S.; Livingston, K.; Lu, H.; MacCormick, M.; MacGregor, I. J. D.; Markov, N.; Mayer, M.; McKinnon, B.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Moutarde, H.; Munoz Camacho, C.; Nadel-Turonski, P.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Pasyuk, E.; Phillips, J. J.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Puckett, A. J. R.; Rimal, D.; Ripani, M.; Rizzo, A.; Rosner, G.; Rossi, P.; Roy, P.; Sabatié, F.; Schott, D.; Schumacher, R. A.; Seder, E.; Senderovich, I.; Sharabian, Y. G.; Simonyan, A.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S.; Stepanyan, S. S.; Strauch, S.; Tang, W.; Ungaro, M.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D.; Wei, X.; Weinstein, L. B.; Wood, M. H.; Zana, L.; Zonta, I.; CLAS Collaboration

2014-04-01

Background: Much less is known about neutron structure than that of the proton due to the absence of free neutron targets. Neutron information is usually extracted from data on nuclear targets such as deuterium, requiring corrections for nuclear binding and nucleon off-shell effects. These corrections are model dependent and have significant uncertainties, especially for large values of the Bjorken scaling variable x . As a consequence, the same data can lead to different conclusions, for example, about the behavior of the d quark distribution in the proton at large x . Purpose: The Barely Off-shell Nucleon Structure experiment at Jefferson Lab measured the inelastic electron-deuteron scattering cross section, tagging spectator protons in coincidence with the scattered electrons. This method reduces nuclear binding uncertainties significantly and has allowed for the first time a (nearly) model-independent extraction of the neutron structure function F2(x ,Q2) in the resonance and deep-inelastic regions. Method: A novel compact radial time projection chamber was built to detect protons with momentum between 70 and 150 MeV/c and over a nearly 4 π angular range. For the extraction of the free-neutron structure function F2n, spectator protons at backward angles (>100∘ relative to the momentum transfer) and with momenta below 100 MeV/c were selected, ensuring that the scattering took place on a nearly free neutron. The scattered electrons were detected with Jefferson Lab's CLAS spectrometer, with data taken at beam energies near 2, 4, and 5 GeV. Results: The extracted neutron structure function F2n and its ratio to the inclusive deuteron structure function F2d are presented in both the resonance and the deep-inelastic regions for momentum transfer squared Q2 between 0.7 and 5 GeV2/c2 , invariant mass W between 1 and 2.7 GeV/c2 , and Bjorken x between 0.25 and 0.6 (in the deep-inelastic scattering region). The dependence of the semi-inclusive cross section on the spectator proton momentum and angle is investigated, and tests of the spectator mechanism for different kinematics are performed. Conclusions: Our data set on the structure function ratio F2n/F2d can be used to study neutron resonance excitations, test quark-hadron duality in the neutron, develop more precise parametrizations of structure functions, and investigate binding effects (including possible mechanisms for the nuclear EMC effect) and provide a first glimpse of the asymptotic behavior of d /u at x →1 .

SU-E-I-44: Some Preliminary Analysis of Angular Distribution of X-Ray Scattered On Soft Tissues

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ganezer, K; Krmar, M; Cvejic, Z

2015-06-15

Purpose: The angular distribution of x-radiation scattered at small angles (up to 16 degrees) from several different animal soft tissue (skin, fat, muscle, retina, etc) were measured using standard equipment devoted to study of crystal structure which provides excellent geometry conditions of measurements. showed measurable differences for different tissues. In the simplest possible case when measured samples do not differ in structure (different concentration solutions) it can be seen that intensity of scattered radiation is decreasing function of the concentration and the peak of the maximum of scattering distribution depends on the concentration as well. Methods: An x-ray scattering profilemore » usually consists of sharp diffraction peak; however some properties of the spatial profiles of scattered radiation as intensity, the peak position, height, area, FWHM, the ratio of peak heights, etc. Results: The data contained measurable differences for different tissues. In the simplest possible case when measured samples do not differ in structure (different concentration solutions) it can be seen that intensity of scattered radiation is decreasing function of the concentration and the peak of the maximum of scattering distribution depends on the concentration as well. Measurements of different samples in the very preliminary phase showed that simple biological material used in study showed slightly different scattering pattern, especially at higher angles (around 10degrees). Intensity of radiation scattered from same tissue type is very dependent on water content and several more parameters. Conclusion: This preliminary study using animal soft tissues on the angular distributions of scattered x-rays suggests that angular distributions of X-rays scattered off of soft tissues might be useful in distinguishing healthy tissue from malignant soft tissue.« less

Structure of Poly(dialkylsiloxane) Melts:  Comparisons of Wide-Angle X-ray Scattering, Molecular Dynamics Simulations, and Integral Equation Theory

DOE PAGES

Habenschuss, Anton; Tsige, Mesfin; Curro, John G.; ...

2007-08-21

Here, wide-angle X-ray scattering, molecular dynamics (MD) simulations, and integral equation theory are used to study the structure of poly(diethylsiloxane) (PDES), poly(ethylmethylsiloxane) (PEMS), and poly(dimethylsiloxane) (PDMS) melts. The structure functions of PDES, PEMS, and PDMS are similar, but systematic trends in the intermolecular packing are observed. The local intramolecular structure is extracted from the experimental structure functions. The bond distances and bond angles obtained, including the large Si-O-Si angle, are in good agreement with the explicit atom (EA) and united atom (UA) potentials used in the simulations and theory and from other sources. Very good agreement is found between themore » MD simulations using the EA potentials and the experimental scattering results. Good agreement is also found between the polymer reference interaction site model (PRISM theory) and the UA MD simulations. The intermolecular structure is examined experimentally using an appropriately weighted radial distribution function and with theory and simulation using intermolecular site/site pair correlation functions. Finally, experiment, simulation, and theory show systematic increases in the chain/chain packing distances in the siloxanes as the number of sites in the pendant side chains is increased.« less

Multiple Volume Scattering in Random Media and Periodic Structures with Applications in Microwave Remote Sensing and Wave Functional Materials

NASA Astrophysics Data System (ADS)

Tan, Shurun

The objective of my research is two-fold: to study wave scattering phenomena in dense volumetric random media and in periodic wave functional materials. For the first part, the goal is to use the microwave remote sensing technique to monitor water resources and global climate change. Towards this goal, I study the microwave scattering behavior of snow and ice sheet. For snowpack scattering, I have extended the traditional dense media radiative transfer (DMRT) approach to include cyclical corrections that give rise to backscattering enhancements, enabling the theory to model combined active and passive observations of snowpack using the same set of physical parameters. Besides DMRT, a fully coherent approach is also developed by solving Maxwell's equations directly over the entire snowpack including a bottom half space. This revolutionary new approach produces consistent scattering and emission results, and demonstrates backscattering enhancements and coherent layer effects. The birefringence in anisotropic snow layers is also analyzed by numerically solving Maxwell's equation directly. The effects of rapid density fluctuations in polar ice sheet emission in the 0.5˜2.0 GHz spectrum are examined using both fully coherent and partially coherent layered media emission theories that agree with each other and distinct from incoherent approaches. For the second part, the goal is to develop integral equation based methods to solve wave scattering in periodic structures such as photonic crystals and metamaterials that can be used for broadband simulations. Set upon the concept of modal expansion of the periodic Green's function, we have developed the method of broadband Green's function with low wavenumber extraction (BBGFL), where a low wavenumber component is extracted and results a non-singular and fast-converging remaining part with simple wavenumber dependence. We've applied the technique to simulate band diagrams and modal solutions of periodic structures, and to construct broadband Green's functions including periodic scatterers.

Coherent light depolarization by multiple scattering media and tissues: some fundamentals and applications

NASA Astrophysics Data System (ADS)

Zimnyakov, Dmitry A.; Tuchin, Valery V.; Yodh, Arjun G.; Mishin, Alexey A.; Peretochkin, Igor S.

1998-04-01

Relationships between decorrelation and depolarization of coherent light scattered by disordered media are examined by using the conception of the photon paths distribution functions. Analysis of behavior of the autocorrelation functions of the scattered field fluctuations and their polarization properties allows us to introduce generalized parameter of scattering media such as specific correlation time. Determination of specific correlation time has been carried out for phantom scattering media (water suspensions of polystyrene spheres). Results of statistical, correlation and polarization analysis of static and dynamic speckle patterns carried out in the experiments with human sclera with artificially controlled optical transmittance are presented. Some possibilities of applications of such polarization- correlation technique for monitoring and visualization of non- single scattering tissue structures are discussed.

XAFS Debye-Waller Factors Temperature-Dependent Expressions for Fe+2-Porphyrin Complexes

NASA Astrophysics Data System (ADS)

Dimakis, Nicholas; Bunker, Grant

2007-02-01

We present an efficient and accurate method for directly calculating single and multiple scattering X-ray absorption fine structure (XAFS) thermal Debye-Waller factors for Fe+2 -porphiryn complexes. The number of multiple scattering Debye-Waller factors on metal porphyrin centers exceeds the number of available parameters that XAFS experimental data can support during fitting with simulated spectra. Using the Density Functional Theory (DFT) under the hybrid functional of X3LYP, phonon normal mode spectrum properties are used to express the mean square variation of the half-scattering path length for a Fe+2 -porphiryn complex as a function of temperature for the most important single and multiple scattering paths of the complex thus virtually eliminating them from the fitting procedure. Modeled calculations are compared with corresponding values obtained from DFT-built and optimized Fe+2 -porphyrin bis-histidine structure as well as from experimental XAFS spectra previously reported. An excellent agreement between calculated and reference Debye-Waller factors for Fe+2-porphyrins is obtained.

Modelling grain-scattered ultrasound in austenitic stainless-steel welds: A hybrid model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nowers, O.; Duxbury, D. J.; Velichko, A.

2015-03-31

The ultrasonic inspection of austenitic stainless steel welds can be challenging due to their coarse grain structure, charaterised by preferentially oriented, elongated grains. The anisotropy of the weld is manifested as both a ‘steering’ of the beam and the back-scatter of energy due to the macroscopic granular structure of the weld. However, the influence of weld properties, such as mean grain size and orientation distribution, on the magnitude of scattered ultrasound is not well understood. A hybrid model has been developed to allow the study of grain-scatter effects in austenitic welds. An efficient 2D Finite Element (FE) method is usedmore » to calculate the complete scattering response from a single elliptical austenitic grain of arbitrary length and width as a function of the specific inspection frequency. A grain allocation model of the weld is presented to approximate the characteristic structures observed in austenitic welds and the complete scattering behaviour of each grain calculated. This model is incorporated into a semi-analytical framework for a single-element inspection of a typical weld in immersion. Experimental validation evidence is demonstrated indicating excellent qualitative agreement of SNR as a function of frequency and a minimum SNR difference of 2 dB at a centre frequency of 2.25 MHz. Additionally, an example Monte-Carlo study is presented detailing the variation of SNR as a function of the anisotropy distribution of the weld, and the application of confidence analysis to inform inspection development.« less

Two-cluster structure of some alpha-scattering resonances in the sd shell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Budzanowski, A.; Grotowski, K.; Strzalkowski, A.

1975-01-01

The excitation functions of the elastic scattering of alpha particles at backward angles on $sup 24$Mg and $sup 28$Si nuclei in the energy range from 23 to 28 MeV measured by Bobrowska et al. exhibit distinct maxima. It was shown that these maxima are not correlated with the structures seen in the excitation functions of the ($alpha$,$alpha$') and ($alpha$,p) reactions leading to low- lying excited states of the final nucleus possibly indicating the presence of Ericson fluctuations. (auth)

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Thomson scattering in the average-atom approximation.

PubMed

Johnson, W R; Nilsen, J; Cheng, K T

2012-09-01

The average-atom model is applied to study Thomson scattering of x-rays from warm dense matter with emphasis on scattering by bound electrons. Parameters needed to evaluate the dynamic structure function (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) are obtained from the average-atom model. The resulting analysis provides a relatively simple diagnostic for use in connection with x-ray scattering measurements. Applications are given to dense hydrogen, beryllium, aluminum, and titanium plasmas. In the case of titanium, bound states are predicted to modify the spectrum significantly.

A finite element formulation for scattering from electrically large 2-dimensional structures

NASA Technical Reports Server (NTRS)

Ross, Daniel C.; Volakis, John L.

1992-01-01

A finite element formulation is given using the scattered field approach with a fictitious material absorber to truncate the mesh. The formulation includes the use of arbitrary approximation functions so that more accurate results can be achieved without any modification to the software. Additionally, non-polynomial approximation functions can be used, including complex approximation functions. The banded system that results is solved with an efficient sparse/banded iterative scheme and as a consequence, large structures can be analyzed. Results are given for simple cases to verify the formulation and also for large, complex geometries.

Experimental Phase Functions of Millimeter-sized Cosmic Dust Grains

NASA Astrophysics Data System (ADS)

Muñoz, O.; Moreno, F.; Vargas-Martín, F.; Guirado, D.; Escobar-Cerezo, J.; Min, M.; Hovenier, J. W.

2017-09-01

We present the experimental phase functions of three types of millimeter-sized dust grains consisting of enstatite, quartz, and volcanic material from Mount Etna, respectively. The three grains present similar sizes but different absorbing properties. The measurements are performed at 527 nm covering the scattering angle range from 3° to 170°. The measured phase functions show two well-defined regions: (I) soft forward peaks and (II) a continuous increase with the scattering angle at side- and back-scattering regions. This behavior at side- and back-scattering regions is in agreement with the observed phase functions of the Fomalhaut and HR 4796A dust rings. Further computations and measurements (including polarization) for millimeter-sized grains are needed to draw some conclusions about the fluffy or compact structure of the dust grains.

Interpretation of solution scattering data from lipid nanodiscs

DOE PAGES

Graziano, Vito; Miller, Lisa; Yang, Lin

2018-02-01

The structural information contained in solution scattering data from empty lipid nanodiscs is examined in the context of a multi-component geometric model. X-ray scattering data were collected on nanodiscs of different compositions at scattering vector magnitudes up to 2.0 Å −1 . Through the calculation of the partial form factor for each of the nanodisc components before the isotropic average, structural parameters in the model were correlated to the features observed in the X-ray scattering data and to the corresponding distance distribution function. It is shown that, in general, the features at ∼0.3–0.6 Å −1 in the scattering data correlate to themore » bilayer structure. The data also support the argument that the elliptical shape of nanodiscs found in model fitting is physical, rather than an artefact due to the nanodisc size distribution. The lipid chain packing peak at ∼1.5 Å −1 is visible in the data and reflects the lipid bilayer phase transition. The shape change in the distance distribution function across the phase transition suggests that the nanodiscs are more circular in the fluid phase. The implication of these findings for model fitting of empty and protein-loaded nanodiscs is discussed.« less

Electron scattering intensities and Patterson functions of Skyrmions

NASA Astrophysics Data System (ADS)

Karliner, M.; King, C.; Manton, N. S.

2016-06-01

The scattering of electrons off nuclei is one of the best methods of probing nuclear structure. In this paper we focus on electron scattering off nuclei with spin and isospin zero within the Skyrme model. We consider two distinct methods and simplify our calculations by use of the Born approximation. The first method is to calculate the form factor of the spherically averaged Skyrmion charge density; the second uses the Patterson function to calculate the scattering intensity off randomly oriented Skyrmions, and spherically averages at the end. We compare our findings with experimental scattering data. We also find approximate analytical formulae for the first zero and first stationary point of a form factor.

Electromagnetic Scattering Analysis of Large Size Asteroids/Comets for Reflection/Transmission Tomography (RTT)

NASA Technical Reports Server (NTRS)

Deshpande, Manohar

2011-01-01

A precise knowledge of the interior structure of asteroids, comets, and Near Earth Objects (NEO) is important to assess the consequences of their impacts with the Earth and develop efficient mitigation strategies. Knowledge of their interior structure also provides opportunities for extraction of raw materials for future space activities. Low frequency radio sounding is often proposed for investigating interior structures of asteroids and NEOs. For designing and optimizing radio sounding instrument it is advantageous to have an accurate and efficient numerical simulation model of radio reflection and transmission through large size bodies of asteroid shapes. In this presentation we will present electromagnetic (EM) scattering analysis of electrically large size asteroids using (1) a weak form formulation and (2) also a more accurate hybrid finite element method/method of moments (FEM/MOM) to help estimate their internal structures. Assuming the internal structure with known electrical properties of a sample asteroid, we first develop its forward EM scattering model. From the knowledge of EM scattering as a function of frequency and look angle we will then present the inverse scattering procedure to extract its interior structure image. Validity of the inverse scattering procedure will be presented through few simulation examples.

Monitoring muscle optical scattering properties during rigor mortis

NASA Astrophysics Data System (ADS)

Xia, J.; Ranasinghesagara, J.; Ku, C. W.; Yao, G.

2007-09-01

Sarcomere is the fundamental functional unit in skeletal muscle for force generation. In addition, sarcomere structure is also an important factor that affects the eating quality of muscle food, the meat. The sarcomere structure is altered significantly during rigor mortis, which is the critical stage involved in transforming muscle to meat. In this paper, we investigated optical scattering changes during the rigor process in Sternomandibularis muscles. The measured optical scattering parameters were analyzed along with the simultaneously measured passive tension, pH value, and histology analysis. We found that the temporal changes of optical scattering, passive tension, pH value and fiber microstructures were closely correlated during the rigor process. These results suggested that sarcomere structure changes during rigor mortis can be monitored and characterized by optical scattering, which may find practical applications in predicting meat quality.

First measurement of the deep-inelastic structure of proton diffraction

NASA Astrophysics Data System (ADS)

Ahmed, T.; Aid, S.; Andreev, V.; Andrieu, B.; Appuhn, R.-D.; Arpagaus, M.; Babaev, A.; Baehr, J.; Bán, J.; Ban, Y.; Baranov, P.; Barrelet, E.; Bartel, W.; Barth, M.; Bassler, U.; Beck, H. P.; Behrend, H.-J.; Belousov, A.; Berger, Ch.; Bernardi, G.; Bernet, R.; Bertrand-Coremans, G.; Besançon, M.; Beyer, R.; Biddulph, P.; Bispham, P.; Bizot, J. C.; Blobel, V.; Borras, K.; Botterweck, F.; Boudry, V.; Braemer, A.; Brasse, F.; Braunschweig, W.; Brisson, V.; Bruncko, D.; Brune, C.; Buchholz, R.; Büngener, L.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Burton, M.; Buschhorn, G.; Campbell, A. J.; Carli, T.; Charles, F.; Clarke, D.; Clegg, A. B.; Clerbaux, B.; Colombo, M.; Contreras, J. G.; Cormack, C.; Coughlan, J. A.; Courau, A.; Coutures, Ch.; Cozzika, G.; Criegee, L.; Cussans, D. G.; Cvach, J.; Dagoret, S.; Dainton, J. B.; Dau, W. D.; Daum, K.; David, M.; Deffur, E.; Delcourt, B.; Del Buono, L.; De Roeck, A.; De Wolf, E. A.; Di Nezza, P.; Dollfus, C.; Dowell, J. D.; Dreis, H. B.; Droutskoi, A.; Duboc, J.; Düllmann, D.; Dünger, O.; Duhm, H.; Ebert, J.; Ebert, T. R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Ehrlichmann, H.; Eichenberger, S.; Eichler, R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Ehrlichmann, H.; Eichenberger, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Ellison, R. J.; Elsen, E.; Erdmann, M.; Erdmann, W.; Evrard, E.; Favart, L.; Fedotov, A.; Feeken, D.; Felst, R.; Feltesse, J.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Fleischer, M.; Flieser, M.; Flügge, G.; Fomenko, A.; Forbush, M.; Formánek, J.; Foster, J. M.; Franke, G.; Fretwurst, E.; Gabathuler, E.; Gabathuler, K.; Gamerdinger, K.; Garvey, J.; Gayler, J.; Gebauer, M.; Gellrich, A.; Genzel, H.; Gerhards, R.; Goerlach, U.; Goerlich, L.; Gogitidze, N.; Goldberg, M.; Goldner, D.; Gonzalez-Pineiro, B.; Gorelov, I.; Goritchev, P.; Grab, C.; Grässler, H.; Grässler, R.; Greenshaw, T.; Grindhammer, G.; Gruber, A.; Gruber, C.; Haack, J.; Haidt, D.; Hajduk, L.; Hamon, O.; Hampel, M.; Hanlon, E. M.; Hapke, M.; Haynes, W. J.; Heatherington, J.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Herynek, I.; Hess, M. F.; Hildesheim, W.; Hill, P.; Hiller, K. H.; Hilton, C. D.; Hladký, J.; Hoeger, K. C.; Höppner, M.; Horisberger, R.; Hudgson, V. L.; Huet, Ph.; Hütte, M.; Hufnagel, H.; Ibbotson, M.; Itterbeck, H.; Jabiol, M.-A.; Jacholkowska, A.; Jacobsson, C.; Jaffre, M.; Janoth, J.; Jansen, T.; Jönsson, L.; Johnson, D. P.; Johnson, L.; Jung, H.; Kalmus, P. I. P.; Kant, D.; Kaschowitz, R.; Kasselmann, P.; Kathage, U.; Katzy, J.; Kaufmann, H. H.; Kazarian, S.; Kenyon, I. R.; Kermiche, S.; Keuker, C.; Kiesling, C.; Klein, M.; Kleinwort, C.; Knies, G.; Ko, W.; Köhler, T.; Köhne, J. H.; Kolanoski, H.; Kole, F.; Kolva, S. D.; Korbel, V.; Korn, M.; Kostka, P.; Kotelnikov, S. K.; Krämerkämper, T.; Krasny, M. W.; Krehbiel, H.; Krücker, D.; Krüger, U.; Krüner-Marquis, U.; Kubenka, J. P.; Küster, H.; Kuhlen, M.; Kurča, T.; Kurzhöfer, J.; Kuznik, B.; Lacour, D.; Lamarche, F.; Lander, R.; Landon, M. P. J.; Lange, W.; Lanius, P.; Laporte, J.-F.; Lebedev, A.; Leverenz, C.; Levonian, S.; Ley, Ch.; Lindner, A.; Lindström, G.; Link, J.; Linsel, F.; Lipinski, J.; List, B.; Lobo, G.; Loch, P.; Lohmander, H.; Lomas, J.; Lopez, G. C.; Lubimov, V.; Lüke, D.; Magnussen, N.; Malinovski, E.; Mani, S.; Maraček, R.; Marage, P.; Marks, J.; Marshall, R.; Martens, J.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Masson, S.; Mavroidis, T.; Maxfield, S. J.; McMahon, S. J.; Mehta, A.; Meier, K.; Mercer, D.; Merz, T.; Meyer, C. A.; Meyer, H.; Meyer, J.; Mikocki, S.; Milstead, D.; Moreau, F.; Morris, J. V.; Mroczko, E.; Müller, G.; Müller, K.; Murín, P.; Nagovizin, V.; Nahnhauer, R.; Naroska, B.; Naumann, Th.; Newman, P. R.; Newton, D.; Neyret, D.; Nguyen, H. K.; Nicholls, T. C.; Niebergall, F.; Niebuhr, C.; Niedzballa, Ch.; Nisius, R.; Nowak, G.; Noyes, G. W.; Nyberg-Werther, M.; Oakden, M.; Oberlack, H.; Obrock, U.; Olsson, J. E.; Ozerov, D.; Panaro, E.; Panitch, A.; Pascaud, C.; Patel, G. D.; Peppel, E.; Perez, E.; Phillips, J. P.; Pichler, Ch.; Pitzl, D.; Pope, G.; Prell, S.; Prosi, R.; Rabbertz, K.; Rädel, G.; Raupach, F.; Reimer, P.; Reinshagen, S.; Ribarics, P.; Rick, H.; Riech, V.; Riedlberger, J.; Riess, S.; Rietz, M.; Rizvi, E.; Robertson, S. M.; Robmann, P.; Roloff, H. E.; Roosen, R.; Rosenbauer, K.; Rostovtsev, A.; Rouse, F.; Royon, C.; Rüter, K.; Rusakov, S.; Rybicki, K.; Rylko, R.; Sahlmann, N.; Sanchez, E.; Sankey, D. P. C.; Schacht, P.; Schiek, S.; Schleper, P.; von Schlippe, W.; Schmidt, C.; Schmidt, D.; Schmidt, G.; Schöning, A.; Schröder, V.; Schuhmann, E.; Schwab, B.; Schwind, A.; Sefkow, F.; Seidel, M.; Sell, R.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shooshtari, H.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Smirnov, P.; Smith, J. R.; Solochenko, V.; Soloviev, Y.; Spiekermann, J.; Spitzer, H.; Starosta, R.; Steenbock, M.; Steffen, P.; Steinberg, R.; Stella, B.; Stephens, K.; Stier, J.; Stiewe, J.; Stösslein, U.; Stolze, K.; Strachota, J.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Tapprogge, S.; Taylor, R. E.; Tchernyshov, V.; Thiebaux, C.; Thompson, G.; Truöl, P.; Turnau, J.; Tutas, J.; Uelkes, P.; Usik, A.; Valkár, S.; Valkárová, A.; Vallée, C.; Van Esch, P.; Van Mechelen, P.; Vartapetian, A.; Vazdik, Y.; Verrecchia, P.; Villet, G.; Wacker, K.; Wagener, A.; Wagener, M.; Walker, I. W.; Walther, A.; Weber, G.; Weber, M.; Wegener, D.; Wegner, A.; Wellisch, H. P.; West, L. R.; Willard, S.; Winde, M.; Winter, G.-G.; Wittek, C.; Wright, A. E.; Wünsch, E.; Wulff, N.; Yiou, T. P.; Žáček, J.; Zarbock, D.; Zhang, Z.; Zhokin, A.; Zimmer, M.; Zimmermann, W.; Zomer, F.; Zuber, K.; H1 Collaboration

1995-02-01

A measurement is presented, using data taken with the H1 detector at HERA, of the contribution of diffractive interactions to deep-inelastic electron-proton ( ep) scattering in the kinematic range 8.5 < Q2 < 50GeV 2, 2.4 × 10 -4 < Bjorken- x < 0.0133, and 3.7 × 10 -4 < χp < 0.043. The diffractive contribution to the proton structure function F2( x, Q2) is evaluated as a function of the appropriate deep-inelastic scattering variables χp, Q2, β (= {χ}/{χ p}) using a class of deep-inelastic ep scattering events with no hadronic energy flow in an interval of pseudo-rapidity adjacent to the proton beam direction. the dependence of this contribution on χp is measured to be χp- n with n = 1.19 ± 0.06 (stat.) ± 0.07 (syst.) independent of β and Q2, which is consistent with both a diffractive interpretation and a factorisable ep diffractive cross section. A first measurement of the deep-inelastic structure of the pomeron in the form of the Q2 and β dependences of a factorised structure function is presented. For all measured β, this structure function is observed to be consistent with scale invariance.

A Novel Method of Extraction of Blend Component Structure from SANS Measurements of Homopolymer Bimodal Blends.

PubMed

Smerdova, Olga; Graham, Richard S; Gasser, Urs; Hutchings, Lian R; De Focatiis, Davide S A

2014-05-01

A new method is presented for the extraction of single-chain form factors and interchain interference functions from a range of small-angle neutron scattering (SANS) experiments on bimodal homopolymer blends. The method requires a minimum of three blends, made up of hydrogenated and deuterated components with matched degree of polymerization at two different chain lengths, but with carefully varying deuteration levels. The method is validated through an experimental study on polystyrene homopolymer bimodal blends with [Formula: see text]. By fitting Debye functions to the structure factors, it is shown that there is good agreement between the molar mass of the components obtained from SANS and from chromatography. The extraction method also enables, for the first time, interchain scattering functions to be produced for scattering between chains of different lengths. [Formula: see text].

Achieving a strongly negative scattering asymmetry factor in random media composed of dual-dipolar particles

NASA Astrophysics Data System (ADS)

Wang, B. X.; Zhao, C. Y.

2018-02-01

Understanding radiative transfer in random media like micro- or nanoporous and particulate materials, allows people to manipulate the scattering and absorption of radiation, as well as opens new possibilities in applications such as imaging through turbid media, photovoltaics, and radiative cooling. A strong-backscattering phase function, i.e., a negative scattering asymmetry parameter g , is of great interest, which can possibly lead to unusual radiative transport phenomena, for instance, Anderson localization of light. Here we demonstrate that by utilizing the structural correlations and second Kerker condition for a disordered medium composed of randomly distributed silicon nanoparticles, a strongly negative scattering asymmetry factor (g ˜-0.5 ) for multiple light scattering can be realized in the near infrared. Based on the multipole expansion of Foldy-Lax equations and quasicrystalline approximation (QCA), we have rigorously derived analytical expressions for the effective propagation constant and scattering phase function for a random system containing spherical particles, by taking the effect of structural correlations into account. We show that as the concentration of scattering particles rises, the backscattering is also enhanced. Moreover, in this circumstance, the transport mean free path is largely reduced and even becomes smaller than that predicted by independent scattering approximation. We further explore the dependent scattering effects, including the modification of electric and magnetic dipole excitations and far-field interference effect, both induced and influenced by the structural correlations, for volume fraction of particles up to fv˜0.25 . Our results have profound implications in harnessing micro- or nanoscale radiative transfer through random media.

nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.

PubMed

Róg, T; Murzyn, K; Hinsen, K; Kneller, G R

2003-04-15

We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques. The quantities that can be calculated by nMoldyn are the mean-square displacement, the velocity autocorrelation function as well as its Fourier transform (the density of states) and its memory function, the angular velocity autocorrelation function and its Fourier transform, the reorientational correlation function, and several functions specific to neutron scattering: the coherent and incoherent intermediate scattering functions with their Fourier transforms, the memory function of the coherent scattering function, and the elastic incoherent structure factor. The possibility to compute memory function is a new and powerful feature that allows to relate simulation results to theoretical studies. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 657-667, 2003

H-bonding in liquid acetamide as studied by x-ray scattering

NASA Astrophysics Data System (ADS)

Nasr, Salah; Ghédira, Mounir; Cortès, Robert

1999-06-01

A structural investigation of liquid acetamide was performed at 346 K using x-ray scattering. The data are analyzed to yield the molecular structure factor and the distinct pair correlation function. Two H-bonds per molecule are found on average. The mean N⋯O distance is about 3.03 Å. The liquid structure can be described by some structural units similar to the ones existing either in the rhombohedral or in the orthorhombic crystalline form.

X-ray solution scattering combined with computation characterizing protein folds and multiple conformational states : computation and application.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, S.; Park, S.; Makowski, L.

Small angle X-ray scattering (SAXS) is an increasingly powerful technique to characterize the structure of biomolecules in solution. We present a computational method for accurately and efficiently computing the solution scattering curve from a protein with dynamical fluctuations. The method is built upon a coarse-grained (CG) representation of the protein. This CG approach takes advantage of the low-resolution character of solution scattering. It allows rapid determination of the scattering pattern from conformations extracted from CG simulations to obtain scattering characterization of the protein conformational landscapes. Important elements incorporated in the method include an effective residue-based structure factor for each aminomore » acid, an explicit treatment of the hydration layer at the surface of the protein, and an ensemble average of scattering from all accessible conformations to account for macromolecular flexibility. The CG model is calibrated and illustrated to accurately reproduce the experimental scattering curve of Hen egg white lysozyme. We then illustrate the computational method by calculating the solution scattering pattern of several representative protein folds and multiple conformational states. The results suggest that solution scattering data, when combined with a reliable computational method, have great potential for a better structural description of multi-domain complexes in different functional states, and for recognizing structural folds when sequence similarity to a protein of known structure is low. Possible applications of the method are discussed.« less

Reliability analysis of composite structures

NASA Technical Reports Server (NTRS)

Kan, Han-Pin

1992-01-01

A probabilistic static stress analysis methodology has been developed to estimate the reliability of a composite structure. Closed form stress analysis methods are the primary analytical tools used in this methodology. These structural mechanics methods are used to identify independent variables whose variations significantly affect the performance of the structure. Once these variables are identified, scatter in their values is evaluated and statistically characterized. The scatter in applied loads and the structural parameters are then fitted to appropriate probabilistic distribution functions. Numerical integration techniques are applied to compute the structural reliability. The predicted reliability accounts for scatter due to variability in material strength, applied load, fabrication and assembly processes. The influence of structural geometry and mode of failure are also considerations in the evaluation. Example problems are given to illustrate various levels of analytical complexity.

Transport characteristics of a ZnMgO/ZnO hetero junction and the effect of temperature and Mg content

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The Ensemble Monte Carlo method is used to calculate the transport characteristics of two dimensional electron gas (2DEG) at a ZnMgO/ZnO hetero structure. The spontaneous and piezoelectric polarizations are considered and there is no intentional doping in either material. Numerical Schrödinger and Poisson equations are solved self consistently to obtain the scattering rates of various scattering mechanisms. The density of carriers, each energy sub bands, potential profile and corresponding wave functions are obtained from the self consistent calculations. The self consistent sub band wave functions of acoustic and optic phonon scattering and interface roughness scattering are used in Monte Carlo method to obtain transport characteristics at ZnMgO/ZnO junction. Two dimensional electron gas confined to ZnMgO/ZnO hetero structure is studied and the effect of temperature and Mg content are investigated.

Excitations in confined helium

NASA Astrophysics Data System (ADS)

Apaja, V.; Krotscheck, E.

2003-05-01

We design models for helium in matrices such as aerogel, Vycor, or Geltech from a manifestly microscopic point of view. For that purpose, we calculate the dynamic structure function of 4He on Si substrates and between two Si walls as a function of energy, momentum transfer, and the scattering angle. The angle-averaged results are in good agreement with the neutron scattering data; the remaining differences can be attributed to the simplified model used here for the complex pore structure of the materials. A focus of the present work is the detailed identification of coexisting layer modes and bulklike excitations, and, in the case of thick films, ripplon excitations. Involving essentially two-dimensional motion of atoms, the layer modes are sensitive to the scattering angle.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering.

PubMed

Vorberger, J; Chapman, D A

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering

NASA Astrophysics Data System (ADS)

Vorberger, J.; Chapman, D. A.

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Experimental Phase Functions of Millimeter-sized Cosmic Dust Grains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muñoz, O.; Moreno, F.; Guirado, D.

We present the experimental phase functions of three types of millimeter-sized dust grains consisting of enstatite, quartz, and volcanic material from Mount Etna, respectively. The three grains present similar sizes but different absorbing properties. The measurements are performed at 527 nm covering the scattering angle range from 3° to 170°. The measured phase functions show two well-defined regions: (i) soft forward peaks and (ii) a continuous increase with the scattering angle at side- and back-scattering regions. This behavior at side- and back-scattering regions is in agreement with the observed phase functions of the Fomalhaut and HR 4796A dust rings. Furthermore » computations and measurements (including polarization) for millimeter-sized grains are needed to draw some conclusions about the fluffy or compact structure of the dust grains.« less

Coherent amplification of X-ray scattering from meso-structures

DOE PAGES

Lhermitte, Julien R.; Stein, Aaron; Tian, Cheng; ...

2017-07-10

Small-angle X-ray scattering (SAXS) often includes an unwanted background, which increases the required measurement time to resolve the sample structure. This is undesirable in all experiments, and may make measurement of dynamic or radiation-sensitive samples impossible. Here, we demonstrate a new technique, applicable when the scattering signal is background-dominated, which reduces the requisite exposure time. Our method consists of exploiting coherent interference between a sample with a designed strongly scattering `amplifier'. A modified angular correlation function is used to extract the symmetry of the interference term; that is, the scattering arising from the interference between the amplifier and the sample.more » This enables reconstruction of the sample's symmetry, despite the sample scattering itself being well below the intensity of background scattering. Thus, coherent amplification is used to generate a strong scattering term (well above background), from which sample scattering is inferred. We validate this method using lithographically defined test samples.« less

Structural-electrical coupling optimisation for radiating and scattering performances of active phased array antenna

NASA Astrophysics Data System (ADS)

Wang, Congsi; Wang, Yan; Wang, Zhihai; Wang, Meng; Yuan, Shuai; Wang, Weifeng

2018-04-01

It is well known that calculating and reducing of radar cross section (RCS) of the active phased array antenna (APAA) are both difficult and complicated. It remains unresolved to balance the performance of the radiating and scattering when the RCS is reduced. Therefore, this paper develops a structure and scattering array factor coupling model of APAA based on the phase errors of radiated elements generated by structural distortion and installation error of the array. To obtain the optimal radiating and scattering performance, an integrated optimisation model is built to optimise the installation height of all the radiated elements in normal direction of the array, in which the particle swarm optimisation method is adopted and the gain loss and scattering array factor are selected as the fitness function. The simulation indicates that the proposed coupling model and integrated optimisation method can effectively decrease the RCS and that the necessary radiating performance can be simultaneously guaranteed, which demonstrate an important application value in engineering design and structural evaluation of APAA.

Scattering-layer-induced energy storage function in polymer-based quasi-solid-state dye-sensitized solar cells.

PubMed

Zhang, Xi; Jiang, Hongrui

2015-03-09

Photo-self-charging cells (PSCs) are compact devices with dual functions of photoelectric conversion and energy storage. By introducing a scattering layer in polymer-based quasi-solid-state dye-sensitized solar cells, two-electrode PSCs with highly compact structure were obtained. The charge storage function stems from the formed ion channel network in the scattering layer/polymer electrolyte system. Both the photoelectric conversion and the energy storage functions are integrated in only the photoelectrode of such PSCs. This design of PSC could continuously output power as a solar cell with considerable efficiency after being photo-charged. Such PSCs could be applied in highly-compact mini power devices.

Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode

DOE PAGES

Shi, Chenyang; Teerakapibal, Rattavut; Yu, Lian; ...

2017-07-10

Using high-brilliance high-energy synchrotron X-ray radiation, for the first time the total scattering of a thin organic glass film deposited on a strongly scattering inorganic substrate has been measured in transmission mode. The organic thin film was composed of the weakly scattering pharmaceutical substance indomethacin in the amorphous state. The film was 130 µm thick atop a borosilicate glass substrate of equal thickness. The atomic pair distribution function derived from the thin-film measurement is in excellent agreement with that from bulk measurements. This ability to measure the total scattering of amorphous organic thin films in transmission will enable accurate in situmore » structural studies for a wide range of materials.« less

Refractive effects and Airy structure in inelastic 16O+12C rainbow scattering

NASA Astrophysics Data System (ADS)

Ohkubo, S.; Hirabayashi, Y.; Ogloblin, A. A.; Gloukhov, Yu. A.; Dem'yanova, A. S.; Trzaska, W. H.

2014-12-01

Inelastic 16O+12C rainbow scattering to the 2+ (4.44 MeV) state of 12C was measured at the incident energies, EL = 170, 181, 200, 260, and 281 MeV. A systematic analysis of the experimental angular distributions was performed using the coupled-channels method with an extended double folding potential derived from realistic wave functions for 12C and 16O calculated with a microscopic α cluster model and a finite-range density-dependent nucleon-nucleon force. The coupled-channels analysis of the measured inelastic-scattering data shows consistently some Airy-like structure in the inelastic-scattering cross sections for the first 2+ state of 12C, which is somewhat obscured and still not clearly visible in the measured data. The Airy minimum was identified from the analysis and the systematic energy evolution of the Airy structure was studied. The Airy minimum in inelastic scattering is found to be shifted backward compared with that in elastic scattering.

Comparison of the structure function F 2 as measured by charged lepton and neutrino scattering from iron targets

DOE PAGES

Kalantarians, N.; Keppel, C.; Christy, M. E.

2017-09-12

A comparison study of world data for the structure function F 2 for Iron, as measured by both charged lepton and neutrino scattering experiments, is presented. Consistency of results for both charged lepton and neutrino scattering is observed for the full global data set in the valence regime. Consistency is also observed at low x for the various neutrino data sets, as well as for the charged lepton data sets, independently. However, data from the two probes exhibit differences on the order of 15% in the shadowing/anti-shadowing transition region where the Bjorken scaling variable x is < 0.15. This observationmore » is indicative that neutrino probes of nucleon structure might be sensitive to different nuclear effects than charged lepton probes. Details and results of the data comparison are here presented.« less

Comparison of the structure function F 2 as measured by charged lepton and neutrino scattering from iron targets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kalantarians, N.; Keppel, C.; Christy, M. E.

A comparison study of world data for the structure function F 2 for Iron, as measured by both charged lepton and neutrino scattering experiments, is presented. Consistency of results for both charged lepton and neutrino scattering is observed for the full global data set in the valence regime. Consistency is also observed at low x for the various neutrino data sets, as well as for the charged lepton data sets, independently. However, data from the two probes exhibit differences on the order of 15% in the shadowing/anti-shadowing transition region where the Bjorken scaling variable x is < 0.15. This observationmore » is indicative that neutrino probes of nucleon structure might be sensitive to different nuclear effects than charged lepton probes. Details and results of the data comparison are here presented.« less

Instrumentation on Multi-Scaled Scattering of Bio-Macromolecular Solutions

PubMed Central

Chu, Benjamin; Fang, Dufei; Mao, Yimin

2015-01-01

The design, construction and initial tests on a combined laser light scattering and synchrotron X-ray scattering instrument can cover studies of length scales from atomic sizes in Angstroms to microns and dynamics from microseconds to seconds are presented. In addition to static light scattering (SLS), dynamic light scattering (DLS), small angle X-ray scattering (SAXS) and wide angle X-ray diffraction (WAXD), the light scattering instrument is being developed to carry out studies in mildly turbid solutions, in the presence of multiple scattering. Three-dimensional photon cross correlation function (3D-PCCF) measurements have been introduced to couple with synchrotron X-ray scattering to study the structure, size and dynamics of macromolecules in solution. PMID:25946340

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film

DOE PAGES

Germer, Thomas A.; Sharma, Katelynn A.; Brown, Thomas G.; ...

2017-10-18

We extend the theory for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4 × 4 matrix theory to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of themore » medium and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. Here, the results are compared to Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.« less

Effects of macromolecular crowding on the structure of a protein complex: A small-angle scattering study of superoxide dismutase

DOE PAGES

Rajapaksha, Ajith; Stanley, Christopher B.; Todd, Brian A.

2015-02-17

Macromolecular crowding can alter the structure and function of biological macromolecules. We used small angle scattering (SAS) to measure the change in size of a protein complex, superoxide dismutase (SOD), induced by macromolecular crowding. Crowding was induced using 400 MW polyethylene glycol (PEG), triethylene glycol (TEG), methyl- -glucoside ( -MG) and trimethylamine N-oxide (TMAO). Parallel small angle neutron scattering (SANS) and small angle x-ray scattering (SAXS) allowed us to unambiguously attribute apparent changes in radius of gyration to changes in the structure of SOD. For a 40% PEG solution, we find that the volume of SOD was reduced by 9%.more » Considering the osmotic pressure due to PEG, this deformation corresponds to a highly compressible structure. SAXS done in the presence of TEG suggests that for further deformation beyond a 9% decrease in volume the resistance to deformation may increase dramatically.« less

Music algorithm for imaging of a sound-hard arc in limited-view inverse scattering problem

NASA Astrophysics Data System (ADS)

Park, Won-Kwang

2017-07-01

MUltiple SIgnal Classification (MUSIC) algorithm for a non-iterative imaging of sound-hard arc in limited-view inverse scattering problem is considered. In order to discover mathematical structure of MUSIC, we derive a relationship between MUSIC and an infinite series of Bessel functions of integer order. This structure enables us to examine some properties of MUSIC in limited-view problem. Numerical simulations are performed to support the identified structure of MUSIC.

Hierarchical structure and dynamics of oligocarbonate-functionalized PEG block copolymer gels

NASA Astrophysics Data System (ADS)

Prabhu, Vivek; Wei, Guangmin; Ali, Samim; Venkataraman, Shrinivas; Yang, Yi Yan; Hedrick, James

Hierarchical, self-assembled block copolymers in aqueous solutions provide advanced materials for biomaterial applications. Recent advancements in the synthesis of aliphatic polycarbonates have shown nontraditional micellar and hierarchical structures driven by the supramolecular assembly of the carbonate block functionality that includes cholesterol, vitamin D, and fluorene. This presentation shall describe the supramolecular assembly structure and dynamics observed by static and dynamic light scattering, small-angle neutron scattering and transmission electron microscopy in a model pi-pi stacking driven fluorene system. The combination of real-space and reciprocal space methods to develop appropriate models that quantify the structure from the micelle to transient gel network will be discussed. 1) Biomedical Research Council, Agency for Science, Technology and Research, Singapore, 2) NIST Materials Genome Initiative.

Test of New Readout Electronics for the Bonus12 Experiment

NASA Astrophysics Data System (ADS)

Ehrhart, Mathieu

For decades, electron-proton scattering experiments have been providing a large amount of data on the proton structure function. However, because of the instability of free neutrons, fewer experiments have been able to study the neutron structure function. The BONuS collaboration at Jefferson Laboratory addresses this challenge by scattering electrons off a deuterium target, using a RTPC capable of detecting the low-momentum spectator protons near the target. Events of electrons scattering on almost free neutrons are selected by constraining the spectator protons to very low momenta and very backward scattering angles. In 2005, BONuS successfully measured the neutron structure with scattering electrons of up to 5.3 GeV energy. An extension of this measurement has been approved using the newly upgraded 12 GeV electron beam and CLAS12 (CEBAF Large Acceptance Spectrometer). For this new set of measurements, a new RTPC detector using GEM trackers is being developed to allow measurements of spectator protons with momenta as low as 70 MeV/c. The new RTPC will use a new readout electronic system, which is also used by other trackers in CLAS12. This thesis will present the first tests of this electronics using a previously built RTPC of similar design.

Experimental Report: ORNL Proposal ID IPTS 8937

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mirmelstein, A.

2014-02-03

Neutron scattering experiment was performed using fine-resolution Fermi chopper spectrometer “SEQUOIA” installed at the Spallation Neutron Source, ORNL. Although this spectrometer is designed to measure inelastic neutron scattering spectra, during experiments a signal of elastic scattering is also recorded. The coherent nuclear component of this elastic scattering provides Bragg diffraction pattern of a sample, i.e., CeNi single crystal in our case. Therefore, it is possible to follow the CeNi structural variations as a function of pressure and to register structural phase transition. Measurements were performed at the temperature of 15 K under pressure of zero (ambient pressure at 15 K),more » 400, 800, and 2200 bars.« less

Diffraction scattering computed tomography: a window into the structures of complex nanomaterials

PubMed Central

Birkbak, M. E.; Leemreize, H.; Frølich, S.; Stock, S. R.

2015-01-01

Modern functional nanomaterials and devices are increasingly composed of multiple phases arranged in three dimensions over several length scales. Therefore there is a pressing demand for improved methods for structural characterization of such complex materials. An excellent emerging technique that addresses this problem is diffraction/scattering computed tomography (DSCT). DSCT combines the merits of diffraction and/or small angle scattering with computed tomography to allow imaging the interior of materials based on the diffraction or small angle scattering signals. This allows, e.g., one to distinguish the distributions of polymorphs in complex mixtures. Here we review this technique and give examples of how it can shed light on modern nanoscale materials. PMID:26505175

Nuclear spin dependence of time reversal invariance violating effects in neutron scattering

NASA Astrophysics Data System (ADS)

Gudkov, Vladimir; Shimizu, Hirohiko M.

2018-06-01

The spin structure of parity violating and time reversal invariance violating effects in neutron scattering is discussed. The explicit relations between these effects are presented in terms of functions nuclear spins and neutron partial widths of p -wave resonances.

On the Mathematical Modeling of Single and Multiple Scattering of Ultrasonic Guided Waves by Small Scatterers: A Structural Health Monitoring Measurement Model

NASA Astrophysics Data System (ADS)

Strom, Brandon William

In an effort to assist in the paradigm shift from schedule based maintenance to conditioned based maintenance, we derive measurement models to be used within structural health monitoring algorithms. Our models are physics based, and use scattered Lamb waves to detect and quantify pitting corrosion. After covering the basics of Lamb waves and the reciprocity theorem, we develop a technique for the scattered wave solution. The first application is two-dimensional, and is employed in two different ways. The first approach integrates a traction distribution and replaces it by an equivalent force. The second approach is higher order and uses the actual traction distribution. We find that the equivalent force version of the solution technique holds well for small pits at low frequencies. The second application is three-dimensional. The equivalent force caused by the scattered wave of an arbitrary equivalent force is calculated. We obtain functions for the scattered wave displacements as a function of equivalent forces, equivalent forces as a function of incident wave, and scattered wave amplitudes as a function of incident amplitude. The third application uses self-consistency to derive governing equations for the scattered waves due to multiple corrosion pits. We decouple the implicit set of equations and solve explicitly by using a recursive series solution. Alternatively, we solve via an undetermined coefficient method which results in an interaction operator and solution via matrix inversion. The general solution is given for N pits including mode conversion. We show that the two approaches are equivalent, and give a solution for three pits. Various approximations are advanced to simplify the problem while retaining the leading order physics. As a final application, we use the multiple scattering model to investigate resonance of Lamb waves. We begin with a one-dimensional problem and progress to a three-dimensional problem. A directed graph enables interpretation of the interaction operator, and we show that a series solution converges due to loss of energy in the system. We see that there are four causes of resonance and plot the modulation depth as a function of spacing between the pits.

Viscoelastic relaxations of high alcohols and alkanes: Effects of heterogeneous structure and translation-orientation coupling

NASA Astrophysics Data System (ADS)

Yamaguchi, Tsuyoshi

2017-03-01

The frequency-dependent shear viscosity of high alcohols and linear alkanes, including 1-butanol, 1-octanol, 1-dodecanol, n-hexane, n-decane, and n-tetradecane, was calculated using molecular dynamics simulation. The relaxation of all the liquids was bimodal. The correlation functions of the collective orientation were also evaluated. The analysis of these functions showed that the slower relaxation mode of alkanes is assigned to the translation-orientation coupling, while that of high alcohols is not. The X-ray structure factors of all the alcohols showed prepeaks, as have been reported in the literature, and the intermediate scattering functions were calculated at the prepeak. Comparing the intermediate scattering function with the frequency-dependent shear viscosity based on the mode-coupling theory, it was demonstrated that the slower viscoelastic relaxation of the alcohols is assigned to the relaxation of the heterogeneous structure described by the prepeak.

Electromagnetic scattering from microwave absorbers - Laboratory verification of the coupled wave theory

NASA Technical Reports Server (NTRS)

Gasiewski, A. J.; Jackson, D. M.

1992-01-01

W-band measurements of the bistatic scattering function of some common microwave absorbing structures, including periodic wedge-type and pyramid-type iron-epoxy calibration loads and flat carbon-foam 'Echosorb' samples, were made using a network analyzer interface to a focused-lens scattering range. Swept frequency measurements over the 75-100 GHz band revealed specular and Bragg reflection characteristics in the measured data.

Versatile application of indirect Fourier transformation to structure factor analysis: from X-ray diffraction of molecular liquids to small angle scattering of protein solutions.

PubMed

Fukasawa, Toshiko; Sato, Takaaki

2011-02-28

We highlight versatile applicability of a structure-factor indirect Fourier transformation (IFT) technique, hereafter called SQ-IFT. The original IFT aims at the pair distance distribution function, p(r), of colloidal particles from small angle scattering of X-rays (SAXS) and neutrons (SANS), allowing the conversion of the experimental form factor, P(q), into a more intuitive real-space spatial autocorrelation function. Instead, SQ-IFT is an interaction potential model-free approach to the 'effective' or 'experimental' structure factor to yield the pair correlation functions (PCFs), g(r), of colloidal dispersions like globular protein solutions for small-angle scattering data as well as the radial distribution functions (RDFs) of molecular liquids in liquid diffraction (LD) experiments. We show that SQ-IFT yields accurate RDFs of liquid H(2)O and monohydric alcohol reflecting their local intermolecular structures, in which q-weighted structure function, qH(q), conventionally utilized in many LD studies out of necessity of performing direct Fourier transformation, is no longer required. We also show that SQ-IFT applied to theoretically calculated structure factors for uncharged and charged colloidal dispersions almost perfectly reproduces g(r) obtained as a solution of the Ornstein-Zernike (OZ) equation. We further demonstrate the relevance of SQ-IFT in its practical applications, using SANS effective structure factors of lysozyme solutions reported in recent literatures which revealed the equilibrium cluster formation due to coexisting long range electrostatic repulsion and short range attraction between the proteins. Finally, we present SAXS experiments on human serum albumin (HSA) at different ionic strength and protein concentration, in which we discuss the real space picture of spatial distributions of the proteins via the interaction potential model-free route.

Monte Carlo Simulations of Arterial Imaging with Optical Coherence Tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Amendt, P.; Estabrook, K.; Everett, M.

2000-02-01

The laser-tissue interaction code LATIS [London et al., Appl. Optics 36, 9068 ( 1998)] is used to analyze photon scattering histories representative of optical coherence tomography (OCT) experiment performed at Lawrence Livermore National Laboratory. Monte Carlo photonics with Henyey-Greenstein anisotropic scattering is implemented and used to simulate signal discrimination of intravascular structure. An analytic model is developed and used to obtain a scaling law relation for optimization of the OCT signal and to validate Monte Carlo photonics. The appropriateness of the Henyey-Greenstein phase function is studied by direct comparison with more detailed Mie scattering theory using an ensemble of sphericalmore » dielectric scatterers. Modest differences are found between the two prescriptions for describing photon angular scattering in tissue. In particular, the Mie scattering phase functions provide less overall reflectance signal but more signal contrast compared to the Henyey-Greenstein formulation.« less

Experimental Approaches for Solution X-Ray Scattering and Fiber Diffraction

PubMed Central

Irving, T. C.

2008-01-01

X-ray scattering and diffraction from non-crystalline systems have gained renewed interest in recent years, as focus shifts from the structural chemistry information gained by high-resolution studies to the context of structural physiology at larger length scales. Such techniques permit the study of isolated macromolecules as well as highly organized macromolecular assemblies as a whole under near-physiological conditions. Time-resolved approaches, made possible by advanced synchrotron instrumentation, add a critical dimension to many of these investigations. This article reviews experimental approaches in non-crystalline x-ray scattering and diffraction that may be used to illuminate important scientific questions such as protein/nucleic acid folding and structure-function relationships in large macromolecular assemblies. PMID:18801437

Pore-Scale Modeling of Pore Structure Effects on P-Wave Scattering Attenuation in Dry Rocks

PubMed Central

Li, Tianyang; Qiu, Hao; Wang, Feifei

2015-01-01

Underground rocks usually have complex pore system with a variety of pore types and a wide range of pore size. The effects of pore structure on elastic wave attenuation cannot be neglected. We investigated the pore structure effects on P-wave scattering attenuation in dry rocks by pore-scale modeling based on the wave theory and the similarity principle. Our modeling results indicate that pore size, pore shape (such as aspect ratio), and pore density are important factors influencing P-wave scattering attenuation in porous rocks, and can explain the variation of scattering attenuation at the same porosity. From the perspective of scattering attenuation, porous rocks can safely suit to the long wavelength assumption when the ratio of wavelength to pore size is larger than 15. Under the long wavelength condition, the scattering attenuation coefficient increases as a power function as the pore density increases, and it increases exponentially with the increase in aspect ratio. For a certain porosity, rocks with smaller aspect ratio and/or larger pore size have stronger scattering attenuation. When the pore aspect ratio is larger than 0.5, the variation of scattering attenuation at the same porosity is dominantly caused by pore size and almost independent of the pore aspect ratio. These results lay a foundation for pore structure inversion from elastic wave responses in porous rocks. PMID:25961729

Measurement of the F 2 structure function in deep inelastic e + p scattering using 1994 data from the ZEUS detector at HERA

NASA Astrophysics Data System (ADS)

Derrick, M.; Krakauer, D.; Magill, S.; Mikunas, D.; Musgrave, B.; Okrasinski, J. R.; Repond, J.; Stanek, R.; Talaga, R. L.; Zhang, H.; Mattingly, M. C. K.; Anselmo, F.; Antonioli, P.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Bruni, P.; Romeo, G. Cara; Castellini, G.; Cifarelli, L.; Cindolo, F.; Contin, A.; Corradi, M.; Gialas, I.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Palmonari, F.; Pesci, A.; Polini, A.; Sartorelli, G.; Garcia, Y. Zamora; Zichichi, A.; Amelung, C.; Bornheim, A.; Crittenden, J.; Deffner, R.; Doeker, T.; Eckert, M.; Feld, L.; Frey, A.; Geerts, M.; Grothe, M.; Hartmann, H.; Heinloth, K.; Heinz, L.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Mengel, S.; Paul, E.; Pfeiffer, M.; Rembser, Ch.; Schramm, D.; Stamm, J.; Wedemeyer, R.; Campbell-Robson, S.; Cassidy, A.; Cottingham, W. N.; Dyce, N.; Foster, B.; George, S.; Hayes, M. E.; Heath, G. P.; Heath, H. F.; Piccioni, D.; Roff, D. G.; Tapper, R. J.; Yoshida, R.; Arneodo, M.; Ayad, R.; Capua, M.; Garfagnini, A.; Iannotti, L.; Schioppa, M.; Susinno, G.; Caldwell, A.; Cartiglia, N.; Jing, Z.; Liu, W.; Parsons, J. A.; Ritz, S.; Sciulli, F.; Straub, P. B.; Wai, L.; Yang, S.; Zhu, Q.; Borzemski, P.; Chwastowski, J.; Eskreys, A.; Jakubowski, Z.; Przybycień, M. B.; Zachara, M.; Zawiejski, L.; Adamczyk, L.; Bednarek, B.; Jeleń, K.; Kisielewska, D.; Kowalski, T.; Przybycien, M.; Rulikowska-Zarębska, E.; Suszycki, L.; Zając, J.; Duliński, Z.; Kotański, A.; Abbiendi, G.; Bauerdick, L. A. T.; Behrens, U.; Beier, H.; Bienlein, J. K.; Cases, G.; Deppe, O.; Desler, K.; Drews, G.; Flasiński, M.; Gilkinson, D. J.; Glasman, C.; Göttlicher, P.; Große-Knetter, J.; Haas, T.; Hain, W.; Hasell, D.; Heßling, H.; Iga, Y.; Johnson, K. F.; Joos, P.; Kasemann, M.; Klanner, R.; Koch, W.; Kötz, U.; Kowalski, H.; Labs, J.; Ladage, A.; Löhr, B.; Löwe, M.; Lüke, D.; Mainusch, J.; Mańczak, O.; Milewski, J.; Monteiro, T.; Ng, J. S. T.; Notz, D.; Ohrenberg, K.; Piotrzkowski, K.; Roco, M.; Rohde, M.; Roldán, J.; Schneekloth, U.; Schulz, W.; Selonke, F.; Surrow, B.; Tassi, E.; Voß, T.; Westphal, D.; Wolf, G.; Wollmer, U.; Youngman, C.; Zeuner, W.; Grabosch, H. J.; Kharchilava, A.; Mari, S. M.; Meyer, A.; Schlenstedt, S.; Wulff, N.; Barbagli, G.; Gallo, E.; Pelfer, P.; Maccarrone, G.; de Pasquale, S.; Votano, L.; Bamberger, A.; Eisenhardt, S.; Trefzger, T.; Wölfle, S.; Bromley, J. T.; Brook, N. H.; Bussey, P. J.; Doyle, A. T.; Saxon, D. H.; Sinclair, L. E.; Utley, M. L.; Wilson, A. S.; Dannemann, A.; Holm, U.; Horstmann, D.; Sinkus, R.; Wick, K.; Burow, B. D.; Hagge, L.; Lohrmann, E.; Poelz, G.; Schott, W.; Zetsche, F.; Bacon, T. C.; Brümmer, N.; Butterworth, I.; Harris, V. L.; Howell, G.; Hung, B. H. Y.; Lamberti, L.; Long, K. R.; Miller, D. B.; Pavel, N.; Prinias, A.; Sedgbeer, J. K.; Sideris, D.; Whitfield, A. F.; Mallik, U.; Wang, M. Z.; Wang, S. M.; Wu, J. T.; Cloth, P.; Filges, D.; An, S. H.; Cho, G. H.; Ko, B. J.; Lee, S. B.; Nam, S. W.; Park, H. S.; Park, S. K.; Kartik, S.; Kim, H.-J.; McNeil, R. R.; Metcalf, W.; Nadendla, V. K.; Barreiro, F.; Fernandez, J. P.; Graciani, R.; Hernández, J. M.; Hervás, L.; Labarga, L.; Martinez, M.; Del Peso, J.; Puga, J.; Terron, J.; de Trocóniz, J. F.; Corriveau, F.; Hanna, D. S.; Hartmann, J.; Hung, L. W.; Lim, J. N.; Matthews, C. G.; Patel, P. M.; Riveline, M.; Stairs, D. G.; St-Laurent, M.; Ullmann, R.; Zacek, G.; Tsurugai, T.; Bashkirov, V.; Dolgoshein, B. A.; Stifutkin, A.; Bashindzhagyan, G. L.; Ermolov, P. F.; Gladilin, L. K.; Golubkov, Yu. A.; Kobrin, V. D.; Korzhavina, I. A.; Kuzmin, V. A.; Lukina, O. Yu.; Proskuryakov, A. S.; Savin, A. A.; Shcheglova, L. M.; Solomin, A. N.; Zotov, N. P.; Botje, M.; Chlebana, F.; Engelen, J.; de Kamps, M.; Kooijman, P.; Kruse, A.; van Sighem, A.; Tiecke, H.; Verkerke, W.; Vossebeld, J.; Vreeswijk, M.; Wiggers, L.; de Wolf, E.; van Woudenberg, R.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Gilmore, J.; Li, C.; Ling, T. Y.; Nylander, P.; Park, I. H.; Romanowski, T. A.; Bailey, D. S.; Cashmore, R. J.; Cooper-Sarkar, A. M.; Devenish, R. C. E.; Harnew, N.; Lancaster, M.; Lindemann, L.; McFall, J. D.; Nath, C.; Noyes, V. A.; Quadt, A.; Tickner, J. R.; Uijterwaal, H.; Walczak, R.; Waters, D. S.; Wilson, F. F.; Yip, T.; Bertolin, A.; Brugnera, R.; Carlin, R.; Dal Corso, F.; de Giorgi, M.; Dosselli, U.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Voci, C.; Zuin, F.; Bulmahn, J.; Feild, R. G.; Oh, B. Y.; Whitmore, J. J.; D'Agostini, G.; Marini, G.; Nigro, A.; Hart, J. C.; McCubbin, N. A.; Shah, T. P.; Barberis, E.; Dubbs, T.; Heusch, C.; van Hook, M.; Lockman, W.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; Williams, D. C.; Biltzinger, J.; Seifert, R. J.; Schwarzer, O.; Walenta, A. H.; Zech, G.; Abramowicz, H.; Briskin, G.; Dagan, S.; Levy, A.; Fleck, J. I.; Inuzuka, M.; Ishii, T.; Kuze, M.; Mine, S.; Nakao, M.; Suzuki, I.; Tokushuku, K.; Umemori, K.; Yamada, S.; Yamazaki, Y.; Chiba, M.; Hamatsu, R.; Hirose, T.; Homma, K.; Kitamura, S.; Matsushita, T.; Yamauchi, K.; Cirio, R.; Costa, M.; Ferrero, M. I.; Maselli, S.; Peroni, C.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Benard, F.; Brkic, M.; Fagerstroem, C.-P.; Hartner, G. F.; Joo, K. K.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Polenz, S.; Sampson, C. R.; Simmons, D.; Teuscher, R. J.; Butterworth, J. M.; Catterall, C. D.; Jones, T. W.; Kaziewicz, P. B.; Lane, J. B.; Saunders, R. L.; Shulman, J.; Sutton, M. R.; Lu, B.; Mo, L. W.; Bogusz, W.; Ciborowski, J.; Gajewski, J.; Grzelak, G.; Kasprzak, M.; Krzyżanowski, M.; Muchorowski, K.; Nowak, R. J.; Pawlak, J. M.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Żarnecki, A. F.; Adamus, M.; Coldewey, C.; Eisenberg, Y.; Hochman, D.; Karshon, U.; Revel, D.; Zer-Zion, D.; Badgett, W. F.; Breitweg, J.; Chapin, D.; Cross, R.; Dasu, S.; Foudas, C.; Loveless, R. J.; Mattingly, S.; Reeder, D. D.; Silverstein, S.; Smith, W. H.; Vaiciulis, A.; Wodarczyk, M.; Bhadra, S.; Cardy, M. L.; Frisken, W. R.; Khakzad, M.; Murray, W. N.; Schmidke, W. B.

1996-09-01

We present measurements of the structure function F 2 in e + p scattering at HERA in the range 3.5 GeV2< Q 2<5000 GeV2. A new reconstruction method has allowed a significant improvement in the resolution of the kinematic variables and an extension of the kinematic region covered by the experiment. At Q 2<35 GeV2 the range in x now spans 6.3·10-5< x<0.08 providing overlap with measurements from fixed target experiments. At values of Q 2 above 1000 GeV2 the x range extends to 0.5. Systematic errors below 5% have been achieved for most of the kinematic region. The structure function rises as x decreases; the rise becomes more pronounced as Q 2 increases. The behaviour of the structure function data is well described by next-to-leading order perturbative QCD as implemented in the DGLAP evolution equations.

QCD studies in ep collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, W.H.

1997-06-01

These lectures describe QCD physics studies over the period 1992--1996 from data taken with collisions of 27 GeV electrons and positrons with 820 GeV protons at the HERA collider at DESY by the two general-purpose detectors H1 and ZEUS. The focus of these lectures is on structure functions and jet production in deep inelastic scattering, photoproduction, and diffraction. The topics covered start with a general introduction to HERA and ep scattering. Structure functions are discussed. This includes the parton model, scaling violation, and the extraction of F{sub 2}, which is used to determine the gluon momentum distribution. Both low andmore » high Q{sup 2} regimes are discussed. The low Q{sup 2} transition from perturbative QCD to soft hadronic physics is examined. Jet production in deep inelastic scattering to measure {alpha}{sub s}, and in photoproduction to study resolved and direct photoproduction, is also presented. This is followed by a discussion of diffraction that begins with a general introduction to diffraction in hadronic collisions and its relation to ep collisions, and moves on to deep inelastic scattering, where the structure of diffractive exchange is studied, and in photoproduction, where dijet production provides insights into the structure of the Pomeron. 95 refs., 39 figs.« less

Structure and optical function of amorphous photonic nanostructures from avian feather barbs: a comparative small angle X-ray scattering (SAXS) analysis of 230 bird species

PubMed Central

Saranathan, Vinodkumar; Forster, Jason D.; Noh, Heeso; Liew, Seng-Fatt; Mochrie, Simon G. J.; Cao, Hui; Dufresne, Eric R.; Prum, Richard O.

2012-01-01

Non-iridescent structural colours of feathers are a diverse and an important part of the phenotype of many birds. These colours are generally produced by three-dimensional, amorphous (or quasi-ordered) spongy β-keratin and air nanostructures found in the medullary cells of feather barbs. Two main classes of three-dimensional barb nanostructures are known, characterized by a tortuous network of air channels or a close packing of spheroidal air cavities. Using synchrotron small angle X-ray scattering (SAXS) and optical spectrophotometry, we characterized the nanostructure and optical function of 297 distinctly coloured feathers from 230 species belonging to 163 genera in 51 avian families. The SAXS data provided quantitative diagnoses of the channel- and sphere-type nanostructures, and confirmed the presence of a predominant, isotropic length scale of variation in refractive index that produces strong reinforcement of a narrow band of scattered wavelengths. The SAXS structural data identified a new class of rudimentary or weakly nanostructured feathers responsible for slate-grey, and blue-grey structural colours. SAXS structural data provided good predictions of the single-scattering peak of the optical reflectance of the feathers. The SAXS structural measurements of channel- and sphere-type nanostructures are also similar to experimental scattering data from synthetic soft matter systems that self-assemble by phase separation. These results further support the hypothesis that colour-producing protein and air nanostructures in feather barbs are probably self-assembled by arrested phase separation of polymerizing β-keratin from the cytoplasm of medullary cells. Such avian amorphous photonic nanostructures with isotropic optical properties may provide biomimetic inspiration for photonic technology. PMID:22572026

Nuclear spin dependence of time reversal invariance violating effects in neutron scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gudkov, Vladimir; Shimizu, Hirohiko M.

In this study, the spin structure of parity violating and time reversal invariance violating effects in neutron scattering is discussed. The explicit relations between these effects are presented in terms of functions nuclear spins and neutron partial widths of p-wave resonances.

Nuclear spin dependence of time reversal invariance violating effects in neutron scattering

DOE PAGES

Gudkov, Vladimir; Shimizu, Hirohiko M.

2018-06-11

In this study, the spin structure of parity violating and time reversal invariance violating effects in neutron scattering is discussed. The explicit relations between these effects are presented in terms of functions nuclear spins and neutron partial widths of p-wave resonances.

Kevin Yager on the Nanoscience of Studying Scattered X-Rays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yager, Kevin

Kevin Yager, a scientist at Brookhaven Lab's Center for Functional Nanomaterials, discusses his research on materials spanning just billionths of a meter. Yager specializes in making new materials through meticulously guided self-assembly and probing nanoscale structures with a technique called x-ray scattering.

Kevin Yager on the Nanoscience of Studying Scattered X-Rays

ScienceCinema

Yager, Kevin

2018-01-16

Kevin Yager, a scientist at Brookhaven Lab's Center for Functional Nanomaterials, discusses his research on materials spanning just billionths of a meter. Yager specializes in making new materials through meticulously guided self-assembly and probing nanoscale structures with a technique called x-ray scattering.

Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy.

PubMed

Yang, Ke R; Matula, Adam J; Kwon, Gihan; Hong, Jiyun; Sheehan, Stafford W; Thomsen, Julianne M; Brudvig, Gary W; Crabtree, Robert H; Tiede, David M; Chen, Lin X; Batista, Victor S

2016-05-04

The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc. Our findings are particularly valuable to understand the mechanism of water oxidation by highly reactive Ir catalysts. Importantly, our DFT-EXAFS-HEXS methodology provides a new in situ technique for characterization of active species in catalytic systems.

Complementary uses of small angle X-ray scattering and X-ray crystallography.

PubMed

Pillon, Monica C; Guarné, Alba

2017-11-01

Most proteins function within networks and, therefore, protein interactions are central to protein function. Although stable macromolecular machines have been extensively studied, dynamic protein interactions remain poorly understood. Small-angle X-ray scattering probes the size, shape and dynamics of proteins in solution at low resolution and can be used to study samples in a large range of molecular weights. Therefore, it has emerged as a powerful technique to study the structure and dynamics of biomolecular systems and bridge fragmented information obtained using high-resolution techniques. Here we review how small-angle X-ray scattering can be combined with other structural biology techniques to study protein dynamics. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman. Copyright © 2017 Elsevier B.V. All rights reserved.

The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling.

PubMed

Temleitner, László; Pusztai, László; Schweika, Werner

2007-08-22

The coherent static structure factor of water has been investigated by polarized neutron diffraction. Polarization analysis allows us to separate the huge incoherent scattering background from hydrogen and to obtain high quality data of the coherent scattering from four different mixtures of liquid H(2)O and D(2)O. The information obtained by the variation of the scattering contrast confines the configurational space of water and is used by the reverse Monte Carlo technique to model the total structure factors. Structural characteristics have been calculated directly from the resulting sets of particle coordinates. Consistency with existing partial pair correlation functions, derived without the application of polarized neutrons, was checked by incorporating them into our reverse Monte Carlo calculations. We also performed Monte Carlo simulations of a hard sphere system, which provides an accurate estimate of the information content of the measured data. It is shown that the present combination of polarized neutron scattering and reverse Monte Carlo structural modelling is a promising approach towards a detailed understanding of the microscopic structure of water.

The extraction of the spin structure function, g2 (and g1) at low Bjorken x

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ndukum, Luwani Z.

2015-08-01

The Spin Asymmetries of the Nucleon Experiment (SANE) used the Continuous Electron Beam Accelerator Facility at Jefferson Laboratory in Newport News, VA to investigate the spin structure of the proton. The experiment measured inclusive double polarization electron asymmetries using a polarized electron beam, scattered off a solid polarized ammonia target with target polarization aligned longitudinal and near transverse to the electron beam, allowing the extraction of the spin asymmetries A1 and A2, and spin structure functions g1 and g2. Polarized electrons of energies of 4.7 and 5.9 GeV were used. The scattered electrons were detected by a novel, non-magnetic arraymore » of detectors observing a four-momentum transfer range of 2.5 to 6.5 GeV*V. This document addresses the extraction of the spin asymmetries and spin structure functions, with a focus on spin structure function, g2 (and g1) at low Bjorken x. The spin structure functions were measured as a function of x and W in four Q square bins. A full understanding of the low x region is necessary to get clean results for SANE and extend our understanding of the kinematic region at low x.« less

Neutrino Nucleon Elastic Scattering in MiniBooNE

NASA Astrophysics Data System (ADS)

Cox, D. Christopher

2007-12-01

Neutrino nucleon elastic scattering νN→νN is a fundamental process of the weak interaction, and can be used to study the structure of the nucleon. This is the third largest scattering process in MiniBooNE comprising ˜15% of all neutrino interactions. Analysis of this sample has yielded a neutral current elastic differential cross section as a function of Q2 that agrees within errors to model predictions.

Probing the triplet correlation function in liquid water by experiments and molecular simulations.

PubMed

Dhabal, Debdas; Wikfeldt, Kjartan Thor; Skinner, Lawrie B; Chakravarty, Charusita; Kashyap, Hemant K

2017-01-25

Despite very significant developments in scattering experiments like X-ray and neutron diffraction, it has been challenging to elucidate the nature of tetrahedral molecular configurations in liquid water. A key question is whether the pair correlation functions, which can be obtained from scattering experiments, are sufficient to describe the tetrahedral ordering of water molecules. In our previous study (Dhabal et al., J. Chem. Phys., 2014, 141, 174504), using data-sets generated from reverse Monte Carlo and molecular dynamics simulations, we showed that the triplet correlation functions contain important information on the tetrahedrality of water in the liquid state. In the present study, X-ray scattering experiments and molecular dynamics (MD) simulations are used to link the isothermal pressure derivative of the structure factor with the triplet correlation functions for water. Triplet functions are determined for water up to 3.3 kbar at 298 K to display the effect of pressure on the water structure. The results suggest that triplet functions (H[combining tilde](q)) obtained using a rigid-body TIP4P/2005 water model are consistent with the experimental results. The triplet functions obtained in experiment as well as in simulations evince that in the case of tetrahedral liquids, exertion of higher pressure leads to a better agreement with the Kirkwood superposition approximation (KSA). We further validate this observation using the triplet correlation functions (g (3) (r,s,t)) calculated directly from simulation trajectory, revealing that both H[combining tilde](q) in q-space and g (3) (r,s,t) in real-space contain similar information on the tetrahedrality of liquids. This study demonstrates that the structure factor, even though it has only pair correlation information of the liquid structure, can shed light on three-body correlations in liquid water through its isothermal pressure derivative term.

Studying the local structure of liquid in chloro- and alkyl-substituted benzene derivatives via the molecular scattering of light

NASA Astrophysics Data System (ADS)

Kargin, I. D.; Lanshina, L. V.; Abramovich, A. I.

2017-09-01

The coefficients of scattering and the depolarization of scattered light are measured in liquid benzene, chlorobenzene, o-dichlorobenzene, o-chlorotoluene, toluene, and o-xylene in the temperature range of 293‒368 K at a wavelength of 546 nm. Isothermic compressibility, internal pressure, and the functions of radial and orientational correlation are calculated for these liquids in the indicated temperature range, using the classical theory of molecular light scattering. We show that the local structure of these liquids is determined by orthogonal contacts between benzene rings (the T-configuration) and stacked (S-type) configurations. T-configurations predominate in benzene, chlorobenzene, and o-chlorotoluene, while toluene, o-xylene, and o-dichlorobenzene are characterized by S-configurations. It is also shown that the local structures of these liquids are reorganized in a certain temperature range.

The ratio of the nucleon structure functions F2N for iron and deuterium

NASA Astrophysics Data System (ADS)

Aubert, J. J.; Bassompierre, G.; Becks, K. H.; Best, C.; Böhm, E.; de Bouard, X.; Brasse, F. W.; Broll, C.; Brown, S.; Carr, J.; Clifft, R. W.; Cobb, J. H.; Coignet, G.; Combley, F.; Court, G. R.; D'Agostini, G.; Dau, W. D.; Davies, J. K.; Déclais, Y.; Dobinson, R. W.; Dosselli, U.; Drees, J.; Edwards, A. W.; Edwards, M.; Favier, J.; Ferrero, M. I.; Flauger, W.; Gabathuler, E.; Gamet, R.; Gayler, J.; Gerhardt, V.; Gössling, C.; Haas, J.; Hamacher, K.; Hayman, P.; Henckes, M.; Korbel, V.; Landgraf, U.; Leenen, M.; Maire, M.; Minssieux, H.; Mohr, W.; Montgomery, H. E.; Moser, K.; Mount, R. P.; Norton, P. R.; McNicholas, J.; Osborne, A. M.; Payre, P.; Peroni, C.; Pessard, H.; Pietrzyk, U.; Rith, K.; Schneegans, M.; Sloan, T.; Stier, H. E.; Stockhausen, W.; Thénard, J. M.; Thompson, J. C.; Urban, L.; Villers, M.; Wahlen, H.; Whalley, M.; Williams, D.; Williams, W. S. C.; Williamson, J.; Wimpenny, S. J.

1983-03-01

Using the data on deep inelastic muon scattering on iron and deuterium the ratio of the nucleon structure functions F2N(Fe)/F2N(D) is presented. The observed x-dependence of this ratio is in disagreement with existing theoretical predictions.

Determination of the spectral dependence of reduced scattering and quantitative second-harmonic generation imaging for detection of fibrillary changes in ovarian cancer

NASA Astrophysics Data System (ADS)

Campbell, Kirby R.; Tilbury, Karissa B.; Campagnola, Paul J.

2015-03-01

Here, we examine ovarian cancer extracellular matrix (ECM) modification by measuring the wavelength dependence of optical scattering measurements and quantitative second-harmonic generation (SHG) imaging metrics in the range of 800-1100 nm in order to determine fibrillary changes in ex vivo normal ovary, type I, and type II ovarian cancer. Mass fractals of the collagen fiber structure is analyzed based on a power law correlation function using spectral dependence measurements of the reduced scattering coefficient μs' where the mass fractal dimension is related to the power. Values of μs' are measured using independent methods of determining the values of μs and g by on-axis attenuation measurements using the Beer-Lambert Law and by fitting the angular distribution of scattering to the Henyey-Greenstein phase function, respectively. Quantitativespectral SHG imaging on the same tissues determines FSHG/BSHG creation ratios related to size and harmonophore distributions. Both techniques probe fibril packing order, but the optical scattering probes structures of sizes from about 50-2000 nm where SHG imaging - although only able to resolve individual fibers - builds contrast from the assembly of fibrils. Our findings suggest that type I ovarian tumor structure has the most ordered collagen fibers followed by normal ovary then type II tumors showing the least order.

Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering

DOE PAGES

Harrelson, Thomas F.; Cheng, Yongqiang Q.; Li, Jun; ...

2017-03-07

The greatest advantage of organic materials is the ability to synthetically tune desired properties. However, structural heterogeneity often obfuscates the relationship between chemical structure and functional properties. Inelastic neutron scattering (INS) is sensitive to both local structure and chemical environment and provides atomic level details that cannot be obtained through other spectroscopic or diffraction methods. INS data are composed of a density of vibrational states with no selection rules, which means that every structural configuration is equally weighted in the spectrum. This allows the INS spectrum to be quantitatively decomposed into different structural motifs. Here in this paper we presentmore » INS measurements of the semiconducting polymer P3HT doped with F4TCNQ supported by density functional theory calculations to identify two dominant families of undoped crystalline structures and one dominant doped structural motif, in spite of considerable heterogeneity. The differences between the undoped and doped structures indicate that P3HT side chains flatten upon doping.« less

Measurement of the Structure Function Ratio $$F^{\\eta}_2$$ /$$ F^p_2$$ in Muon - Nucleon Scattering at Low $x$ and $$Q^{2}$$

DOE Office of Scientific and Technical Information (OSTI.GOV)

Spentzouris, Panagiotis

1994-12-01

The ratio of the neutron to proton structure functions,more » $$F^{\\eta}_2$$ / $$F^p_2$$, from scattering of 470 GeV muons on liquid hydrogen and deuterium targets, is measured at very small-x and $Q^2$ , using the Fermilab E665 spectrometer. The results presented cover the region 0.000004 < x < 0.3 and $Q^2$ > 0.001 $GeV^2$ , three orders of magnitude lower in z than previous fixed-target experiments, and with higher average Q2 in the overlap region....« less

Resonant inelastic soft x-ray scattering of CdS: a two-dimensional electronic structure map approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weinhardt, L.; Fuchs, O.; Fleszar, A.

2008-09-24

Resonant inelastic x-ray scattering (RIXS) with soft x-rays is uniquely suited to study the elec-tronic structure of a variety of materials, but is currently limited by low (fluorescence yield) count rates. This limitation is overcome with a new high-transmission spectrometer that allows to measure soft x-ray RIXS"maps." The S L2,3 RIXS map of CdS is discussed and compared with density functional calculations. The map allows the extraction of decay channel-specific"absorp-tion spectra," giving detailed insight into the wave functions of occupied and unoccupied elec-tronic states.

Small Angle X-ray Scattering for Nanoparticle Research

DOE PAGES

Li, Tao; Senesi, Andrew J.; Lee, Byeongdu

2016-04-07

X-ray scattering is a structural characterization tool that has impacted diverse fields of study. It is unique in its ability to examine materials in real time and under realistic sample environments, enabling researchers to understand morphology at nanometer and ångström length scales using complementary small and wide angle X-ray scattering (SAXS, WAXS), respectively. Herein, we focus on the use of SAXS to examine nanoscale particulate systems. We provide a theoretical foundation for X-ray scattering, considering both form factor and structure factor, as well as the use of correlation functions, which may be used to determine a particle’s size, size distribution,more » shape, and organization into hierarchal structures. The theory is expanded upon with contemporary use cases. Both transmission and reflection (grazing incidence) geometries are addressed, as well the combination of SAXS with other X-ray and non-X ray characterization tools. Furthermore, we conclude with an examination of several key areas of research where X-rays scattering has played a pivotal role, including in situ nanoparticle synthesis, nanoparticle assembly, and in operando studies of catalysts and energy storage materials. Throughout this review we highlight the unique capabilities of X-ray scattering for structural characterization of materials in their native environment.« less

Small Angle X-ray Scattering for Nanoparticle Research

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Tao; Senesi, Andrew J.; Lee, Byeongdu

X-ray scattering is a structural characterization tool that has impacted diverse fields of study. It is unique in its ability to examine materials in real time and under realistic sample environments, enabling researchers to understand morphology at nanometer and ångström length scales using complementary small and wide angle X-ray scattering (SAXS, WAXS), respectively. Herein, we focus on the use of SAXS to examine nanoscale particulate systems. We provide a theoretical foundation for X-ray scattering, considering both form factor and structure factor, as well as the use of correlation functions, which may be used to determine a particle’s size, size distribution,more » shape, and organization into hierarchal structures. The theory is expanded upon with contemporary use cases. Both transmission and reflection (grazing incidence) geometries are addressed, as well the combination of SAXS with other X-ray and non-X ray characterization tools. Furthermore, we conclude with an examination of several key areas of research where X-rays scattering has played a pivotal role, including in situ nanoparticle synthesis, nanoparticle assembly, and in operando studies of catalysts and energy storage materials. Throughout this review we highlight the unique capabilities of X-ray scattering for structural characterization of materials in their native environment.« less

Selected Topics in Light Front Field Theory and Applications to the High Energy Phenomena

NASA Astrophysics Data System (ADS)

Kundu, Rajen

1999-10-01

In this thesis, we have presented some of the aspects of light-front (LF) field theory through their successful application in the Deep Inelastic Scattering (DIS). We have developed a LFQCD Hamiltonian description of the DIS structure functions starting from Bjorken-Johnson-Low limit of virtual forward Compton scattering amplitude and using LF current commutators. We worked in the LF gauge A^+=0 and used the old-fashioned LFQCD perturbation theory in our calculations. The importance of our work are summarized below. Our approach shares the intution of parton model and addresses directly the structure functions, which are experimental objects, instead of its moments as in OPE method. Moreover, it can potentially incorporate the non-perturbative contents of the structure functions as we have demonstrated by introducing a new factorization scheme. In the context of nucleonic helicity structure, the well known gauge fixed LF helicity operator is shown to provide consistent physical information and helps us defining new relevant structure functions. The anomalous dimensions relevant for the Q^2-evolution of such structure functions are calculated. Our study is important in establishing the equivalance of LF field theory and the usual equal-time one through perturbative calculations of the dressed parton structure functions reproducing the well known results. Also the importance of Gallilean boost symmetry in understanding the correctness of any higher order calculation using (x^+)-ordered LFQCD perturbation theory are emphasized.

Wide-field high spatial frequency domain imaging of tissue microstructure

NASA Astrophysics Data System (ADS)

Lin, Weihao; Zeng, Bixin; Cao, Zili; Zhu, Danfeng; Xu, M.

2018-02-01

Wide-field tissue imaging is usually not capable of resolving tissue microstructure. We present High Spatial Frequency Domain Imaging (HSFDI) - a noncontact imaging modality that spatially maps the tissue microscopic scattering structures over a large field of view. Based on an analytical reflectance model of sub-diffusive light from forward-peaked highly scattering media, HSFDI quantifies the spatially-resolved parameters of the light scattering phase function from the reflectance of structured light modulated at high spatial frequencies. We have demonstrated with ex vivo cancerous tissue to validate the robustness of HSFDI in significant contrast and differentiation of the microstructutral parameters between different types and disease states of tissue.

Study of coherent reflectometer for imaging internal structures of highly scattering media

NASA Astrophysics Data System (ADS)

Poupardin, Mathieu; Dolfi, Agnes

1996-01-01

Optical reflectometers are potentially useful tools for imaging internal structures of turbid media, particularly of biological media. To get a point by point image, an active imaging system has to distinguish light scattered from a sample volume and light scattered by other locations in the media. Operating this discrimination of light with reflectometers based on coherence can be realized in two ways: assuring a geometric selection or a temporal selection. In this paper we present both methods, showing in each case the influence of the different parameters on the size of the sample volume under the assumption of single scattering. We also study the influence on the detection efficiency of the coherence loss of the incident light resulting from multiple scattering. We adapt a model, first developed for atmospheric lidar in turbulent atmosphere, to get an analytical expression of this detection efficiency in the function of the optical coefficients of the media.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, Liang; Jain, Nitin; Cheng, Xiaolin

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.

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.

Measurement of the Neutron F2 Structure Function via Spectator Tagging with CLAS

NASA Astrophysics Data System (ADS)

Baillie, N.; Tkachenko, S.; Zhang, J.; Bosted, P.; Bültmann, S.; Christy, M. E.; Fenker, H.; Griffioen, K. A.; Keppel, C. E.; Kuhn, S. E.; Melnitchouk, W.; Tvaskis, V.; Adhikari, K. P.; Adikaram, D.; Aghasyan, M.; Amaryan, M. J.; Anghinolfi, M.; Arrington, J.; Avakian, H.; Baghdasaryan, H.; Battaglieri, M.; Biselli, A. S.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Dey, B.; Djalali, C.; Dodge, G.; Domingo, J.; Doughty, D.; Dupre, R.; Dutta, D.; Ent, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fradi, A.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Graham, L.; Guegan, B.; Guidal, M.; Guler, N.; Guo, L.; Hafidi, K.; Heddle, D.; Hicks, K.; Holtrop, M.; Hungerford, E.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ispiryan, M.; Isupov, E. L.; Jawalkar, S. S.; Jo, H. S.; Kalantarians, N.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; King, P. M.; Klein, A.; Klein, F. J.; Klimenko, A.; Kubarovsky, V.; Kuleshov, S. V.; Kvaltine, N. D.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Mao, Y.; Markov, N.; McKinnon, B.; Mineeva, T.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Ni, A.; Niccolai, S.; Niculescu, I.; Niculescu, G.; Osipenko, M.; Ostrovidov, A. I.; Pappalardo, L.; Park, K.; Park, S.; Pasyuk, E.; Anefalos Pereira, S.; Pisano, S.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Rimal, D.; Ripani, M.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Sharabian, Y. G.; Sober, D. I.; Sokhan, D.; Stepanyan, S.; Stepanyan, S. S.; Stoler, P.; Strauch, S.; Taiuti, M.; Tang, W.; Ungaro, M.; Vineyard, M. F.; Voutier, E.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zana, L.; Zhao, B.

2012-04-01

We report on the first measurement of the F2 structure function of the neutron from the semi-inclusive scattering of electrons from deuterium, with low-momentum protons detected in the backward hemisphere. Restricting the momentum of the spectator protons to ≲100MeV/c and their angles to ≳100° relative to the momentum transfer allows an interpretation of the process in terms of scattering from nearly on-shell neutrons. The F2n data collected cover the nucleon-resonance and deep-inelastic regions over a wide range of Bjorken x for 0.65

Measurement of the neutron F 2 structure function via spectator tagging with CLAS

DOE PAGES

Baillie, N.; Tkachenko, S.; Zhang, J.; ...

2012-04-01

We report on the first measurement of the F 2 structure function of the neutron from semi-inclusive scattering of electrons from deuterium, with low-momentum protons detected in the backward hemisphere. Restricting the momentum of the spectator protons to ≈< 100 MeV and their angles to ≈> 100 degrees relative to the momentum transfer allows an interpretation of the process in terms of scattering from nearly on-shell neutrons. The F 2 n data collected cover the nucleon resonance and deep-inelastic regions over a wide range of x for 0.65 < Q 2 < 4.52 GeV 2, with uncertainties from nuclear correctionsmore » estimated to be less than a few percent. These measurements provide the first determination of the neutron to proton structure function ratio F 2 n/F 2 p at 0.2 ≈< x ≈< 0.8, essentially free of nuclear corrections.« less

Quark-hadron duality constraints on $$\\gamma Z$$ box corrections to parity-violating elastic scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hall, Nathan L.; Blunden, Peter G.; Melnitchouk, Wally

2015-12-08

We examine the interference \\gamma Z box corrections to parity-violating elastic electron--proton scattering in the light of the recent observation of quark-hadron duality in parity-violating deep-inelastic scattering from the deuteron, and the approximate isospin independence of duality in the electromagnetic nucleon structure functions down to Q 2 \\approx 1 GeV 2. Assuming that a similar behavior also holds for the \\gamma Z proton structure functions, we find that duality constrains the γ Z box correction to the proton's weak charge to be Re V γ Z V = (5.4 \\pm 0.4) \\times 10 -3 at the kinematics of the Qmore » weak experiment. Within the same model we also provide estimates of the γ Z corrections for future parity-violating experiments, such as MOLLER at Jefferson Lab and MESA at Mainz.« less

Acoustic dynamics of supercooled indomethacin probed by Brillouin light scattering.

PubMed

De Panfilis, S; Pogna, E A A; Virga, A; Scopigno, T

2014-07-21

Acoustics dynamics of the molecular glass-former indomethacin (IMC) have been investigated by Brillouin light scattering (BLS) at GHz frequencies. Elastic response of the system has been tracked from the melting temperature down to the glass transition through the supercooled liquid. Both the structural arrest and the vibrational dynamics are described by modeling the experimentally determined dynamic structure factor within the framework of the Langevin equation, through a simplified choice of memory function which allows one to determine sound velocity and the acoustic attenuation coefficient as a function of temperature. The density fluctuation spectra in the glassy phase, as probed by BLS, are compared with time-domain results from photoacoustics experiments. The arising scenario is discussed in the context of current literature reporting inelastic X-ray scattering and BLS in platelet geometry. The link between the probed elastic properties and the non-ergodicity factor of the glass phase is finally scrutinized.

Reflectance of topologically disordered photonic-crystal films

NASA Astrophysics Data System (ADS)

Vigneron, Jean-Pol; Lousse, Virginie M.; Biro, Laszlo P.; Vertesy, Zofia; Balint, Zolt

2005-04-01

Periodicity implies the creation of discretely diffracted beams while various departures from periodicity lead to broadened scattering angles. This effect is investigated for disturbed lattices exhibiting randomly varying periods. In the Born approximation, the diffused reflection is shown to be related to a pair correlation function constructed from the distribution of the film scattering power. The technique is first applied to a natural photonic crystal found on the ventral side of the wings of the butterfly Cyanophrys remus, where scanning electron microscopy reveals the formation of polycrystalline photonic structures. Second, the disorder in the distribution of the cross-ribs on the scales another butterfly, Lycaena virgaureae, is investigated. The irregular arrangement of scatterers found in chitin structure of this insect produces light reflection in the long-wavelength part of the visible range, with a quite unusual broad directionality. The use of the pair correlation function allows to propose estimates of the diffusive spreading in these very different systems.

Effect of calcium concentration on the structure of casein micelles in thin films.

PubMed

Müller-Buschbaum, P; Gebhardt, R; Roth, S V; Metwalli, E; Doster, W

2007-08-01

The structure of thin casein films prepared with spin-coating is investigated as a function of the calcium concentration. Grazing incidence small-angle x-ray scattering and atomic force microscopy are used to probe the micelle structure. For comparison, the corresponding casein solutions are investigated with dynamic light-scattering experiments. In the thin films with added calcium three types of casein structures, aggregates, micelles, and mini-micelles, are observed in coexistence with atomic force microscopy and grazing incidence small-angle x-ray scattering. With increasing calcium concentration, the size of the aggregates strongly increases, while the size of micelles slightly decreases and the size of the mini-micelles increases. This effect is explained in the framework of the particle-stabilizing properties of the hairy layer of kappa-casein surrounding the casein micelles.

Effect of Calcium Concentration on the Structure of Casein Micelles in Thin Films

PubMed Central

Müller-Buschbaum, P.; Gebhardt, R.; Roth, S. V.; Metwalli, E.; Doster, W.

2007-01-01

The structure of thin casein films prepared with spin-coating is investigated as a function of the calcium concentration. Grazing incidence small-angle x-ray scattering and atomic force microscopy are used to probe the micelle structure. For comparison, the corresponding casein solutions are investigated with dynamic light-scattering experiments. In the thin films with added calcium three types of casein structures, aggregates, micelles, and mini-micelles, are observed in coexistence with atomic force microscopy and grazing incidence small-angle x-ray scattering. With increasing calcium concentration, the size of the aggregates strongly increases, while the size of micelles slightly decreases and the size of the mini-micelles increases. This effect is explained in the framework of the particle-stabilizing properties of the hairy layer of κ-casein surrounding the casein micelles. PMID:17496032

Cluster functions and scattering amplitudes for six and seven points

DOE PAGES

Harrington, Thomas; Spradlin, Marcus

2017-07-05

Scattering amplitudes in planar super-Yang-Mills theory satisfy several basic physical and mathematical constraints, including physical constraints on their branch cut structure and various empirically discovered connections to the mathematics of cluster algebras. The power of the bootstrap program for amplitudes is inversely proportional to the size of the intersection between these physical and mathematical constraints: ideally we would like a list of constraints which determine scattering amplitudes uniquely. Here, we explore this intersection quantitatively for two-loop six- and seven-point amplitudes by providing a complete taxonomy of the Gr(4, 6) and Gr(4, 7) cluster polylogarithm functions of [15] at weight 4.

Structured water in polyelectrolyte dendrimers: Understanding small angle neutron scattering results through atomistic simulation

NASA Astrophysics Data System (ADS)

Wu, Bin; Kerkeni, Boutheïna; Egami, Takeshi; Do, Changwoo; Liu, Yun; Wang, Yongmei; Porcar, Lionel; Hong, Kunlun; Smith, Sean C.; Liu, Emily L.; Smith, Gregory S.; Chen, Wei-Ren

2012-04-01

Based on atomistic molecular dynamics (MD) simulations, the small angle neutron scattering (SANS) intensity behavior of a single generation-4 polyelectrolyte polyamidoamine starburst dendrimer is investigated at different levels of molecular protonation. The SANS form factor, P(Q), and Debye autocorrelation function, γ(r), are calculated from the equilibrium MD trajectory based on a mathematical approach proposed in this work. The consistency found in comparison against previously published experimental findings (W.-R. Chen, L. Porcar, Y. Liu, P. D. Butler, and L. J. Magid, Macromolecules 40, 5887 (2007)) leads to a link between the neutron scattering experiment and MD computation, and fresh perspectives. The simulations enable scattering calculations of not only the hydrocarbons but also the contribution from the scattering length density fluctuations caused by structured, confined water within the dendrimer. Based on our computational results, we explore the validity of using radius of gyration RG for microstructure characterization of a polyelectrolyte dendrimer from the scattering perspective.

Temperature-Dependent Second Shell Interference in the First Shell Analysis of Crystalline InP X-ray Absorption Spectroscopy Data

NASA Astrophysics Data System (ADS)

Schnohr, Claudia S.; Araujo, Leandro L.; Ridgway, Mark C.

2014-09-01

Analysing only the first nearest neighbour (NN) scattering signal is a commonly used and often successful way to treat extended X-ray absorption fine structure data. However, using temperature-dependent measurements of InP as an example, we demonstrate how this approach can lead to erroneous first NN structural parameters in systems with a weak first but strong second NN scatterer. In such cases, particularly low temperature data may suffer from an overlap of first and second NN scattering signals caused by the Fourier transformation (FT) even if the dominant peaks appear to be well separated. The first NN structural parameters then vary as a function of the FT settings if only the first NN scattering contribution is considered in the analysis. Although this variation is small, it can also lead to significant differences in other calculated properties such as the Einstein temperature. We demonstrate that these variations can be avoided either by choosing an appropriate FT window or by including the scattering contributions of higher shells in the analysis. The latter is achieved by a path fitting approach and yields structural parameters independent of the FT settings used.

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biasin, Elisa; van Driel, Tim B.; Levi, Gianluca

Time-resolved X-ray scattering patterns from photoexcited molecules in solution are in many cases anisotropic at the ultrafast time scales accessible at X-ray free-electron lasers (XFELs). This anisotropy arises from the interaction of a linearly polarized UV–Vis pump laser pulse with the sample, which induces anisotropic structural changes that can be captured by femtosecond X-ray pulses. In this work, a method for quantitative analysis of the anisotropic scattering signal arising from an ensemble of molecules is described, and it is demonstrated how its use can enhance the structural sensitivity of the time-resolved X-ray scattering experiment. This method is applied on time-resolvedmore » X-ray scattering patterns measured upon photoexcitation of a solvated di-platinum complex at an XFEL, and the key parameters involved are explored. Here it is shown that a combined analysis of the anisotropic and isotropic difference scattering signals in this experiment allows a more precise determination of the main photoinduced structural change in the solute,i.e.the change in Pt—Pt bond length, and yields more information on the excitation channels than the analysis of the isotropic scattering only. Finally, it is discussed how the anisotropic transient response of the solvent can enable the determination of key experimental parameters such as the instrument response function.« less

Anisotropy enhanced X-ray scattering from solvated transition metal complexes

DOE PAGES

Biasin, Elisa; van Driel, Tim B.; Levi, Gianluca; ...

2018-02-13

Time-resolved X-ray scattering patterns from photoexcited molecules in solution are in many cases anisotropic at the ultrafast time scales accessible at X-ray free-electron lasers (XFELs). This anisotropy arises from the interaction of a linearly polarized UV–Vis pump laser pulse with the sample, which induces anisotropic structural changes that can be captured by femtosecond X-ray pulses. In this work, a method for quantitative analysis of the anisotropic scattering signal arising from an ensemble of molecules is described, and it is demonstrated how its use can enhance the structural sensitivity of the time-resolved X-ray scattering experiment. This method is applied on time-resolvedmore » X-ray scattering patterns measured upon photoexcitation of a solvated di-platinum complex at an XFEL, and the key parameters involved are explored. Here it is shown that a combined analysis of the anisotropic and isotropic difference scattering signals in this experiment allows a more precise determination of the main photoinduced structural change in the solute,i.e.the change in Pt—Pt bond length, and yields more information on the excitation channels than the analysis of the isotropic scattering only. Finally, it is discussed how the anisotropic transient response of the solvent can enable the determination of key experimental parameters such as the instrument response function.« less

Experimental Investigation of Ultrafast Hydration Structure and Dynamics at Sub-Angstrom Lengthscales

ERIC Educational Resources Information Center

Coridan, Robert Henry

2009-01-01

This thesis outlines how meV-resolution inelastic x-ray scattering and causality-enforcing mathematics can be used to measure the dynamical density-density linear response function for liquid water with Angstrom spatial resolution and 50fs temporal resolution. The results are compared to high-resolution spectroscopic and scattering experiments and…

Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models

NASA Astrophysics Data System (ADS)

Lindner, Benjamin; Yi, Zheng; Prinz, Jan-Hendrik; Smith, Jeremy C.; Noé, Frank

2013-11-01

The dynamics of complex molecules can be directly probed by inelastic neutron scattering experiments. However, many of the underlying dynamical processes may exist on similar timescales, which makes it difficult to assign processes seen experimentally to specific structural rearrangements. Here, we show how Markov models can be used to connect structural changes observed in molecular dynamics simulation directly to the relaxation processes probed by scattering experiments. For this, a conformational dynamics theory of dynamical neutron and X-ray scattering is developed, following our previous approach for computing dynamical fingerprints of time-correlation functions [F. Noé, S. Doose, I. Daidone, M. Löllmann, J. Chodera, M. Sauer, and J. Smith, Proc. Natl. Acad. Sci. U.S.A. 108, 4822 (2011)]. Markov modeling is used to approximate the relaxation processes and timescales of the molecule via the eigenvectors and eigenvalues of a transition matrix between conformational substates. This procedure allows the establishment of a complete set of exponential decay functions and a full decomposition into the individual contributions, i.e., the contribution of every atom and dynamical process to each experimental relaxation process.

Mobility power flow analysis of an L-shaped plate structure subjected to acoustic excitation

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1989-01-01

An analytical investigation based on the Mobility Power Flow method is presented for the determination of the vibrational response and power flow for two coupled flat plate structures in an L-shaped configuration, subjected to acoustical excitation. The principle of the mobility power flow method consists of dividing the global structure into a series of subsystems coupled together using mobility functions. Each separate subsystem is analyzed independently to determine the structural mobility functions for the junction and excitation locations. The mobility functions, together with the characteristics of the junction between the subsystems, are then used to determine the response of the global structure and the power flow. In the coupled plate structure considered here, mobility power flow expressions are derived for excitation by an incident acoustic plane wave. In this case, the forces (acoustic pressures) acting on the structure are dependent on the response of the structure because of the scattered pressure component. The interaction between the structure and the fluid leads to the derivation of a corrected mode shape for the plates' normal surface velocity and also for the structure mobility functions. The determination of the scattered pressure components in the expressions for the power flow represents an additional component in the power flow balance for the source plate and the receiver plate. This component represents the radiated acoustical power from the plate structure.

Liquid Structure of CO 2 –Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sheridan, Quintin R.; Oh, Seungmin; Morales-Collazo, Oscar

2016-11-23

A combination of X-ray scattering experiments and molecular dynamics simulations were conducted to investigate the structure of ionic liquids (ILs) which chemically bind CO 2. The structure functions were measured and computed for four different ILs consisting of two different phosphonium cations, triethyloctylphosphonium ([P 2228] +) and trihexyltetradecylphosphonium ([P 66614] +), paired with two different aprotic heterocyclic anions which chemically react with CO 2, 2-cyanopyrrolide, and 1,2,4-triazolide. Simulations were able to reproduce the experimental structure functions, and by deconstructing the simulated structure functions, further information on the liquid structure was obtained. All structure functions of the ILs studied had threemore » primary features which have been seen before in other ILs: a prepeak near 0.3–0.4 Å–1 corresponding to polar/nonpolar domain alternation, a charge alternation peak near 0.8 Å–1, and a peak near 1.5 Å–1 due to interactions of adjacent molecules. The liquid structure functions were only mildly sensitive to the specific anion and whether or not they were reacted with CO 2. Upon reacting with CO 2, small changes were observed in the structure functions of the [P 2228] + ILs, whereas virtually no change was observed upon reacting with CO 2 in the corresponding [P 66614] + ILs. When the [P 2228] + cation was replaced with the [P 66614] + cation, there was a significant increase in the intensities of the prepeak and adjacency interaction peak. While many of the liquid structure functions are similar, the actual liquid structures differ as demonstrated by computed spatial distribution functions.« less

Radiation and scattering by thin-wire structures in the complex frequency domain. [electromagnetic theory for thin-wire antennas

NASA Technical Reports Server (NTRS)

Richmond, J. H.

1974-01-01

Piecewise-sinusoidal expansion functions and Galerkin's method are employed to formulate a solution for an arbitrary thin-wire configuration in a homogeneous conducting medium. The analysis is performed in the real or complex frequency domain. In antenna problems, the solution determines the current distribution, impedance, radiation efficiency, gain and far-field patterns. In scattering problems, the solution determines the absorption cross section, scattering cross section and the polarization scattering matrix. The electromagnetic theory is presented for thin wires and the forward-scattering theorem is developed for an arbitrary target in a homogeneous conducting medium.

Polarization simulations of stellar wind bow-shock nebulae - I. The case of electron scattering

NASA Astrophysics Data System (ADS)

Shrestha, Manisha; Neilson, Hilding R.; Hoffman, Jennifer L.; Ignace, Richard

2018-06-01

Bow shocks and related density enhancements produced by the winds of massive stars moving through the interstellar medium provide important information regarding the motions of the stars, the properties of their stellar winds, and the characteristics of the local medium. Since bow-shock nebulae are aspherical structures, light scattering within them produces a net polarization signal even if the region is spatially unresolved. Scattering opacity arising from free electrons and dust leads to a distribution of polarized intensity across the bow-shock structure. That polarization encodes information about the shape, composition, opacity, density, and ionization state of the material within the structure. In this paper, we use the Monte Carlo radiative transfer code SLIP to investigate the polarization created when photons scatter in a bow-shock-shaped region of enhanced density surrounding a stellar source. We present results for electron scattering, and investigate the polarization behaviour as a function of optical depth, temperature, and source of photons for two different cases: pure scattering and scattering with absorption. In both regimes, we consider resolved and unresolved cases. We discuss the implications of these results as well as their possible use along with observational data to constrain the properties of observed bow-shock systems. In different situations and under certain assumptions, our simulations can constrain viewing angle, optical depth and temperature of the scattering region, and the relative luminosities of the star and shock.

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film.

PubMed

Germer, Thomas A; Sharma, Katelynn A; Brown, Thomas G; Oliver, James B

2017-11-01

We extend the theory of Kassam et al. [J. Opt. Soc. Am. A12, 2009 (1995)JOAOD60740-323210.1364/JOSAA.12.002009] for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4×4 matrix theory of Berreman [J. Opt. Soc. Am.62, 502 (1972)JOSAAH0030-394110.1364/JOSA.62.000502] to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of the medium, and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. The results are compared with Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.

Zero-field random-field effect in diluted triangular lattice antiferromagnet CuFe1-xAlxO2

NASA Astrophysics Data System (ADS)

Nakajima, T.; Mitsuda, S.; Kitagawa, K.; Terada, N.; Komiya, T.; Noda, Y.

2007-04-01

We performed neutron scattering experiments on a diluted triangular lattice antiferromagnet (TLA), CuFe1-xAlxO2 with x = 0.10. The detailed analysis of the scattering profiles revealed that the scattering function of magnetic reflection is described as the sum of a Lorentzian term and a Lorentzian-squared term with anisotropic width. The Lorentzian-squared term dominating at low temperature is indicative of the domain state in the prototypical random-field Ising model. Taking account of the sinusoidally amplitude-modulated magnetic structure with incommensurate wavenumber in CuFe1-xAlxO2 with x = 0.10, we conclude that the effective random field arises even at zero field, owing to the combination of site-random magnetic vacancies and the sinusoidal structure that is regarded as a partially disordered (PD) structure in a wide sense, as reported in the typical three-sublattice PD phase of a diluted Ising TLA, CsCo0.83Mg0.17Br3 (van Duijn et al 2004 Phys. Rev. Lett. 92 077202). While the previous study revealed the existence of a domain state in CsCo0.83Mg0.17Br3 by detecting magnetic reflections specific to the spin configuration near the domain walls, our present study revealed the existence of a domain state in CuFe1-xAlxO2 (x = 0.10) by determination of the functional form of the scattering function.

2D pair distribution function analysis of anisotropic small-angle scattering patterns from elongated nano-composite hydrogels.

PubMed

Nishi, Kengo; Shibayama, Mitsuhiro

2017-05-03

Small angle scattering (SAS) on polymer nanocomposites under elongation or shear flow is an important experimental method to investigate the reinforcement effects of the mechanical properties by fillers. However, the anisotropic scattering patterns that appear in SAS are very complicated and difficult to interpret. A representative example is a four-spot scattering pattern observed in the case of polymer materials containing silica nanoparticles, the origin of which is still in debate because of the lack of quantitative analysis. The difficulties in the interpretation of anisotropic scattering patterns mainly arise from the abstract nature of the reciprocal space. Here, we focus on the 2D pair distribution function (PDF) directly evaluated from anisotropic scattering patterns. We applied this method to elongated poly(N,N-dimethylacrylamide) gels containing silica nanoparticles (PDAM-NP gel), which show a four-spot scattering pattern under elongation. From 2D PDFs, we obtained detailed and concrete structural information about the elongated PDAM-NP gel, such as affine and non-affine displacements of directly attached and homogeneously dispersed silica nanoparticles, respectively. We proposed that nanoparticles homogeneously dispersed in the perpendicular direction are not displaced due to the collision of the adsorbed polymer layer during elongation, while those in the parallel direction are displaced in an affine way. We assumed that this suppression of the lateral compression is the origin of the four-spot pattern in this study. These results strongly indicate that our 2D PDF analysis will provide deep insight into the internal structure of polymer nanocomposites hidden in the anisotropic scattering patterns.

Test of New Readout Electronics for the BONuS12 Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ehrhart, Mathieu

For decades, electron-proton scattering experiments have been providing a large amount of data on the proton structure function. However, because of the instability of free neutrons, fewer experiments have been able to study the neutron structure function. The BONuS collaboration at Jefferson Laboratory addresses this challenge by scattering electrons off a deuterium target, using a RTPC capable of detecting the low-momentum spectator protons near the target. Events of electrons scattering on almost free neutrons are selected by constraining the spectator protons to very low momenta and very backward scattering angles. In 2005, BONuS successfully measured the neutron structure with scatteringmore » electrons of up to 5.3 GeV energy. An extension of this measurement has been approved using the newly upgraded 12 GeV electron beam and CLAS12 (CEBAF Large Acceptance Spectrometer). For this new set of measurements, a new RTPC detector using GEM trackers is being developed to allow measurements of spectator protons with momenta as low as 70 MeV/c. The new RTPC will use a new readout electronic system, which is also used by other trackers in CLAS12. This thesis will present the first tests of this electronics using a previously built RTPC of similar design.« less

Counting conformal correlators

NASA Astrophysics Data System (ADS)

Kravchuk, Petr; Simmons-Duffin, David

2018-02-01

We introduce simple group-theoretic techniques for classifying conformallyinvariant tensor structures. With them, we classify tensor structures of general n-point functions of non-conserved operators, and n ≥ 4-point functions of general conserved currents, with or without permutation symmetries, and in any spacetime dimension d. Our techniques are useful for bootstrap applications. The rules we derive simultaneously count tensor structures for flat-space scattering amplitudes in d + 1 dimensions.

The FLAME-slab method for electromagnetic wave scattering in aperiodic slabs

NASA Astrophysics Data System (ADS)

Mansha, Shampy; Tsukerman, Igor; Chong, Y. D.

2017-12-01

The proposed numerical method, "FLAME-slab," solves electromagnetic wave scattering problems for aperiodic slab structures by exploiting short-range regularities in these structures. The computational procedure involves special difference schemes with high accuracy even on coarse grids. These schemes are based on Trefftz approximations, utilizing functions that locally satisfy the governing differential equations, as is done in the Flexible Local Approximation Method (FLAME). Radiation boundary conditions are implemented via Fourier expansions in the air surrounding the slab. When applied to ensembles of slab structures with identical short-range features, such as amorphous or quasicrystalline lattices, the method is significantly more efficient, both in runtime and in memory consumption, than traditional approaches. This efficiency is due to the fact that the Trefftz functions need to be computed only once for the whole ensemble.

Symmetry breaking: a tool to unveil the topology of chaotic scattering with three degrees of freedom

NASA Astrophysics Data System (ADS)

Jung, Christof; Zapfe, W. P. Karel; Merlo, Olivier; Seligman, T. H.

2010-12-01

We shall use symmetry breaking as a tool to attack the problem of identifying the topology of chaotic scatteruing with more then two degrees of freedom. specifically we discuss the structure of the homoclinic/heteroclinic tangle and the connection between the chaotic invariant set, the scattering functions and the singularities in the cross section for a class of scattering systems with one open and two closed degrees of freedom.

Symmetry breaking: a tool to unveil the topology of chaotic scattering with three degrees of freedom

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jung, Christof; Zapfe, W. P. Karel; Seligman, T. H.

2010-12-23

We shall use symmetry breaking as a tool to attack the problem of identifying the topology of chaotic scatteruing with more then two degrees of freedom. specifically we discuss the structure of the homoclinic/heteroclinic tangle and the connection between the chaotic invariant set, the scattering functions and the singularities in the cross section for a class of scattering systems with one open and two closed degrees of freedom.

Nondestructive Method For Measuring The Scattering Coefficient Of Bulk Material

NASA Astrophysics Data System (ADS)

Groenhuis, R. A. J.; ten Bosch, J. J.

1981-05-01

During demineralization and remineralization of dental enamel its structure changes resulting in a change of the absorption and scattering coefficients of the enamel. By measuring these coefficients during demineralization and remineralization these processes can be monitored in a non-destructive way. For this purpose an experimental arrangement was made: a fibre illuminates a spot on the sample with monochromatic light with a wave-length between 400 nm and 700 nm; a photomultiplier measures the luminance of the light back-scattered by the sample as a function of the distance from the measuring snot to the spot of illumination. In a Monte Carlo-model this luminance is simulated using the same geometry given the scattering and absorption coefficients in a sample. Then the scattering and absorption coefficients in the sample are determined by selecting the theoretical curve fitting the experimental one. Scattering coefficients below 10 mm-1 and absorption coefficients obtained with this method on calibration samples correspond well with those obtained with another method. Scattering coefficients above 10 mm-1 (paper samples) were measured ton low. This perhaps is caused by the anisotropic structure of paper sheets. The method is very suitable to measure the scattering and absorption coefficients of bulk materials.

Light scattering measurements supporting helical structures for chromatin in solution.

PubMed

Campbell, A M; Cotter, R I; Pardon, J F

1978-05-01

Laser light scattering measurements have been made on a series of polynucleosomes containing from 50 to 150 nucleosomes. Radii of gyration have been determined as a function of polynucleosome length for different ionic strength solutions. The results suggest that at low ionic strength the chromatin adopts a loosely helical structure rather than a random coil. The helix becomes more regular on increasing the ionic strength, the dimension resembling those proposed by Finch and Klug for their solenoid model.

Tau lepton polarization in quasielastic neutrino-nucleon scattering

NASA Astrophysics Data System (ADS)

Kuzmin, Konstantin S.; Lyubushkin, Vladimir V.; Naumov, Vadim A.

2005-02-01

We derive structure functions for the quasielastic production of octet baryons in νn and νp interactions and study the polarization of τ leptons produced in the ΔY=0 reactions. Possible impact of the charged second-class currents is investigated by adopting a simple phenomenological parametrization for the nonstandard scalar and tensor nucleon form factors. Our choice of the unknown parameters is made to satisfy the limits obtained in the (anti)neutrino scattering experiments and rigid restrictions derived from the nuclear structure studies.

Neutrino-Nucleon Deep Inelastic Scattering in MINERvA

NASA Astrophysics Data System (ADS)

Norrick, Anne; Minerva Collaboration

2015-04-01

Neutrino-Nucleon Deep Inelastic Scattering (DIS) events provide a probe into the structure of the nucleus that cannot be accessed via charged lepton-nucleon interactions. The MINERvA experiment is stationed in the Neutrinos from the Main Injector (NuMI) beam line at Fermi National Accelerator Laboratory. The projected sensitivity of nuclear structure function analyses using MINERvA's suite of nuclear targets (C, CH, Fe and Pb) in the upgraded 6 GeV neutrino energy NuMI beam will be explored, and their impact discussed.

Atomic Structure of Au 329(SR) 84 Faradaurate Plasmonic Nanomolecules

DOE PAGES

Kumara, Chanaka; Zuo, Xiaobing; Ilavsky, Jan; ...

2015-04-03

To design novel nanomaterials, it is important to precisely control the composition, determine the atomic structure, and manipulate the structure to tune the materials property. Here we present a comprehensive characterization of the material whose composition is Au 329(SR) 84 precisely, therefore referred to as a nanomolecule. The size homogeneity was shown by electron microscopy, solution X-ray scattering, and mass spectrometry. We proposed its atomic structure to contain the Au 260 core using experiments and modeling of a total-scattering-based atomic-pair distribution functional analysis. HAADF-STEM images shows fcc-like 2.0 ± 0.1 nm diameter nanomolecules.

A Precise Measurement of the Deuteron Elastic Structure Function A(Q 2)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Honegger, Andrian

1999-12-07

During summer 1997 experiment 394-018 measured the deuteron tensor polarization in D(e,e'more » $$vec\\{d}$$) scattering in Hall C at Jefferson Laboratory. In a momentum transfer range between 0.66 and 1.8 (GeV=c) 2, with slight changes in the experimental setup, the collaboration performed six precision measurements of the deuteron structure function A(Q 2) in elastic D(e,e'd) scattering . Scattered electrons and recoil deuterons were detected in coincidence in the High Momentum Spectrometer and the recoil polarimeter POLDER, respectively. At every kinematics H(e,e') data were taken to study systematic effects of the measurement. These new precise measurements resolve discrepancies between older data sets and put significant constraints on existing models of the deuteron electromagnetic structure. This work was supported by the Swiss National Science Foundation, the French Centre National de la Recherche Scientifique and the Commissariat 'a l'Energie Atomique, the U.S. Department of Energy and the National Science Foundation and the K.C. Wong Foundation.« less

Radiative transfer in multilayered random medium with laminar structure - Green's function approach

NASA Technical Reports Server (NTRS)

Karam, M. A.; Fung, A. K.

1986-01-01

For a multilayered random medium with a laminar structure a Green's function approach is introduced to obtain the emitted intensity due to an arbitrary point source. It is then shown that the approach is applicable to both active and passive remote sensing. In active remote sensing, the computed radar backscattering cross section for the multilayered medium includes the effects of both volume multiple scattering and surface multiple scattering at the layer boundaries. In passive remote sensing, the brightness temperature is obtained for arbitrary temperature profiles in the layers. As an illustration the brightness temperature and reflectivity are calculated for a bounded layer and compared with results in the literature.

Kinetics of Electrons from Plasma Discharge in a Latent Track Region Induced by Swift Heavy ION Irradiation

NASA Astrophysics Data System (ADS)

Minárik, Stanislav

2015-08-01

While passing swift heavy ion through a material structure, it produces a region of radiation affected material which is known as a "latent track". Scattering motions of electrons interacting with a swift heavy ion are dominant in the latent track region. These phenomena include the electron impurity and phonon scattering processes modified by the interaction with the ion projectile as well as the Coulomb scattering between two electrons. In this paper, we provide detailed derivation of a 3D Boltzmann scattering equation for the description of the relative scattering motion of such electrons. Phase-space distribution function for this non-equilibrioum system of scattering electrons can be found by the solution of mentioned equation.

Electromagnetic scattering of large structures in layered earths using integral equations

NASA Astrophysics Data System (ADS)

Xiong, Zonghou; Tripp, Alan C.

1995-07-01

An electromagnetic scattering algorithm for large conductivity structures in stratified media has been developed and is based on the method of system iteration and spatial symmetry reduction using volume electric integral equations. The method of system iteration divides a structure into many substructures and solves the resulting matrix equation using a block iterative method. The block submatrices usually need to be stored on disk in order to save computer core memory. However, this requires a large disk for large structures. If the body is discretized into equal-size cells it is possible to use the spatial symmetry relations of the Green's functions to regenerate the scattering impedance matrix in each iteration, thus avoiding expensive disk storage. Numerical tests show that the system iteration converges much faster than the conventional point-wise Gauss-Seidel iterative method. The numbers of cells do not significantly affect the rate of convergency. Thus the algorithm effectively reduces the solution of the scattering problem to an order of O(N2), instead of O(N3) as with direct solvers.

Optical properties of chitin: surface-enhanced Raman scattering substrates based on antireflection structures on cicada wings

NASA Astrophysics Data System (ADS)

Stoddart, P. R.; Cadusch, P. J.; Boyce, T. M.; Erasmus, R. M.; Comins, J. D.

2006-02-01

The transparent wings of some cicada species present ordered arrays of papillary structures with a spacing of approximately 200 nm. These structures serve an antireflection function, with optical transmission peaking at a value of approximately 98% and rising above 90% over a broad band from 450 to 2500 nm. The dimensions of the papillae are comparable to the roughness scale of surface-enhanced Raman scattering (SERS) substrates. SERS measurements performed on silver- and gold-coated wings display enhancement factors of approximately 106 with no apparent background contribution from the wing.

PSR B0329+54: Statistics of Substructure Discovered within the Scattering Disk on RadioAstron Baselines of up to 235,000 km

NASA Astrophysics Data System (ADS)

Gwinn, C. R.; Popov, M. V.; Bartel, N.; Andrianov, A. S.; Johnson, M. D.; Joshi, B. C.; Kardashev, N. S.; Karuppusamy, R.; Kovalev, Y. Y.; Kramer, M.; Rudnitskii, A. G.; Safutdinov, E. R.; Shishov, V. I.; Smirnova, T. V.; Soglasnov, V. A.; Steinmassl, S. F.; Zensus, J. A.; Zhuravlev, V. I.

2016-05-01

We discovered fine-scale structure within the scattering disk of PSR B0329+54 in observations with the RadioAstron ground-space radio interferometer. Here we describe this phenomenon, characterize it with averages and correlation functions, and interpret it as the result of decorrelation of the impulse-response function of interstellar scattering between the widely separated antennas. This instrument included the 10 m Space Radio Telescope, the 110 m Green Bank Telescope, the 14 × 25 m Westerbork Synthesis Radio Telescope, and the 64 m Kalyazin Radio Telescope. The observations were performed at 324 MHz on baselines of up to 235,000 km in 2012 November and 2014 January. In the delay domain, on long baselines the interferometric visibility consists of many discrete spikes within a limited range of delays. On short baselines it consists of a sharp spike surrounded by lower spikes. The average envelope of correlations of the visibility function shows two exponential scales, with characteristic delays of {τ }1=4.1+/- 0.3 μ {{s}} and {τ }2=23+/- 3 μ {{s}}, indicating the presence of two scales of scattering in the interstellar medium. These two scales are present in the pulse-broadening function. The longer scale contains 0.38 times the scattered power of the shorter one. We suggest that the longer tail arises from highly scattered paths, possibly from anisotropic scattering or from substructure at large angles.

Small-angle X-ray scattering (SAXS) studies of the structure of mesoporous silicas

NASA Astrophysics Data System (ADS)

Zienkiewicz-Strzałka, M.; Skibińska, M.; Pikus, S.

2017-11-01

Mesoporous ordered silica nanostructures show strong interaction with X-ray radiation in the range of small-angles. Small-angle X-ray scattering (SAXS) measurements based on the elastically scattered X-rays are important in analysis of condensed matter. In the case of mesoporous silica materials SAXS technique provides information on the distribution of electron density in the mesoporous material, in particular describing their structure and size of the unit cell as well as type of ordered structure and finally their parameters. The characterization of nanopowder materials, nanocomposites and porous materials by Small-Angle X-ray Scattering seems to be valuable and useful. In presented work, the SAXS investigation of structures from the group of mesoporous ordered silicates was performed. This work has an objective to prepare functional materials modified by noble metal ions and nanoparticles and using the small-angle X-ray scattering to illustrate their properties. We report the new procedure for describing mesoporous materials belonging to SBA-15 and MCM-41 family modified by platinum, palladium and silver nanoparticles, based on detailed analysis of characteristic peaks in the small-angle range of X-ray scattering. This procedure allows to obtained the most useful parameters for mesoporous materials characterization and their successfully compare with experimental measurements reducing the time and material consumption with good precision for particles and pores with a size below 10 nm.

Optical properties (bidirectional reflectance distribution function) of shot fabric.

PubMed

Lu, R; Koenderink, J J; Kappers, A M

2000-11-01

To study the optical properties of materials, one needs a complete set of the angular distribution functions of surface scattering from the materials. Here we present a convenient method for collecting a large set of bidirectional reflectance distribution function (BRDF) samples in the hemispherical scattering space. Material samples are wrapped around a right-circular cylinder and irradiated by a parallel light source, and the scattered radiance is collected by a digital camera. We tilted the cylinder around its center to collect the BRDF samples outside the plane of incidence. This method can be used with materials that have isotropic and anisotropic scattering properties. We demonstrate this method in a detailed investigation of shot fabrics. The warps and the fillings of shot fabrics are dyed different colors so that the fabric appears to change color at different viewing angles. These color-changing characteristics are found to be related to the physical and geometrical structure of shot fabric. Our study reveals that the color-changing property of shot fabrics is due mainly to an occlusion effect.

Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Saito, M.; Suzuki, S.; Kimura, M.

Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, {alpha}-FeOOH and {gamma}-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The twomore » rust components were found to be the network structure formed by FeO{sub 6} octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces.« less

Nonlinear resonance scattering of femtosecond X-ray pulses on atoms in plasmas

NASA Astrophysics Data System (ADS)

Rosmej, F. B.; Astapenko, V. A.; Lisitsa, V. S.; Moroz, N. N.

2017-11-01

It is shown that for sufficiently short pulses the resonance scattering probability becomes a nonlinear function of the pulse duration. For fs X-ray pulses scattered on atoms in plasmas maxima and minima develop in the nonlinear regime whereas in the limit of long pulses the probability becomes linear and turns over into the standard description of the electromagnetic pulse scattering. Numerical calculations are carried out in terms of a generalized scattering probability for the total time of pulse duration including fine structure splitting and ion Doppler broadening in hot plasmas. For projected X-ray monocycles, the generalized nonlinear approach differs by 1-2 orders of magnitude from the standard theory.

Spatial frequency spectrum of the x-ray scatter distribution in CBCT projections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bootsma, G. J.; Verhaegen, F.; Department of Oncology, Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4

2013-11-15

Purpose: X-ray scatter is a source of significant image quality loss in cone-beam computed tomography (CBCT). The use of Monte Carlo (MC) simulations separating primary and scattered photons has allowed the structure and nature of the scatter distribution in CBCT to become better elucidated. This work seeks to quantify the structure and determine a suitable basis function for the scatter distribution by examining its spectral components using Fourier analysis.Methods: The scatter distribution projection data were simulated using a CBCT MC model based on the EGSnrc code. CBCT projection data, with separated primary and scatter signal, were generated for a 30.6more » cm diameter water cylinder [single angle projection with varying axis-to-detector distance (ADD) and bowtie filters] and two anthropomorphic phantoms (head and pelvis, 360 projections sampled every 1°, with and without a compensator). The Fourier transform of the resulting scatter distributions was computed and analyzed both qualitatively and quantitatively. A novel metric called the scatter frequency width (SFW) is introduced to determine the scatter distribution's frequency content. The frequency content results are used to determine a set basis functions, consisting of low-frequency sine and cosine functions, to fit and denoise the scatter distribution generated from MC simulations using a reduced number of photons and projections. The signal recovery is implemented using Fourier filtering (low-pass Butterworth filter) and interpolation. Estimates of the scatter distribution are used to correct and reconstruct simulated projections.Results: The spatial and angular frequencies are contained within a maximum frequency of 0.1 cm{sup −1} and 7/(2π) rad{sup −1} for the imaging scenarios examined, with these values varying depending on the object and imaging setup (e.g., ADD and compensator). These data indicate spatial and angular sampling every 5 cm and π/7 rad (∼25°) can be used to properly capture the scatter distribution, with reduced sampling possible depending on the imaging scenario. Using a low-pass Butterworth filter, tuned with the SFW values, to denoise the scatter projection data generated from MC simulations using 10{sup 6} photons resulted in an error reduction of greater than 85% for the estimating scatter in single and multiple projections. Analysis showed that the use of a compensator helped reduce the error in estimating the scatter distribution from limited photon simulations by more than 37% when compared to the case without a compensator for the head and pelvis phantoms. Reconstructions of simulated head phantom projections corrected by the filtered and interpolated scatter estimates showed improvements in overall image quality.Conclusions: The spatial frequency content of the scatter distribution in CBCT is found to be contained within the low frequency domain. The frequency content is modulated both by object and imaging parameters (ADD and compensator). The low-frequency nature of the scatter distribution allows for a limited set of sine and cosine basis functions to be used to accurately represent the scatter signal in the presence of noise and reduced data sampling decreasing MC based scatter estimation time. Compensator induced modulation of the scatter distribution reduces the frequency content and improves the fitting results.« less

Resolution of ab initio shapes determined from small-angle scattering.

PubMed

Tuukkanen, Anne T; Kleywegt, Gerard J; Svergun, Dmitri I

2016-11-01

Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models.

Resolution of ab initio shapes determined from small-angle scattering

PubMed Central

Tuukkanen, Anne T.; Kleywegt, Gerard J.; Svergun, Dmitri I.

2016-01-01

Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models. PMID:27840683

Quantitative 1D diffraction signatures during dual detector scatter VOI breast CBCT

NASA Astrophysics Data System (ADS)

LeClair, Robert J.

2017-03-01

Dual detector VOI scatter CBCT is similar to dual detector VOI CBCT except that during the high resolution scan, the low resolution flat panel detector is also used to capture the scattered photons. Simulations show a potential use of scatter to diagnose suspicious VOIs. Energy integrated signals due to scatter (EISs) were computed for a specific imaging task involving a malignant lesion and was labelled as a hypothetical experiment (expt) result. The signal was compared to predictions (pred) using benign and malignant lesions. The ΔEISs=EISs|expt - EISs|pred displayed eye catching diffraction structure when the prediction calculation used a benign lesion. The structure occurred even when the phantom compositions were different for prediction and experiment calculations. Since the diffraction structure has a circularly symmetric behaviour because the tissues are amorphous in nature, the 2D ΔEISs patterns were transformed to 1D signals. The 1D signals were obtained by calculating the mean ΔEISs signals in rings. The mean pixel values were a function of the momentum transfer argument q = 4π sin(θ/2)/λ which ranged from 12 to 46 nm-1. The 1D signals correlated well with the 2D profiles. Of particular interest were scatter signatures between q = 20 and 30 nm-1 where malignant tissue is predicted to scatter more than benign fibroglandular tissue. The 1D diffraction signatures could allow a better method to diagnose a suspicious lesion during dual detector scatter VOI CBCT.

Measurement of the neutron F2 structure function via spectator tagging with CLAS.

PubMed

Baillie, N; Tkachenko, S; Zhang, J; Bosted, P; Bültmann, S; Christy, M E; Fenker, H; Griffioen, K A; Keppel, C E; Kuhn, S E; Melnitchouk, W; Tvaskis, V; Adhikari, K P; Adikaram, D; Aghasyan, M; Amaryan, M J; Anghinolfi, M; Arrington, J; Avakian, H; Baghdasaryan, H; Battaglieri, M; Biselli, A S; Branford, D; Briscoe, W J; Brooks, W K; Burkert, V D; Carman, D S; Celentano, A; Chandavar, S; Charles, G; Cole, P L; Contalbrigo, M; Crede, V; D'Angelo, A; Daniel, A; Dashyan, N; De Vita, R; De Sanctis, E; Deur, A; Dey, B; Djalali, C; Dodge, G; Domingo, J; Doughty, D; Dupre, R; Dutta, D; Ent, R; Egiyan, H; El Alaoui, A; El Fassi, L; Elouadrhiri, L; Eugenio, P; Fedotov, G; Fegan, S; Fradi, A; Gabrielyan, M Y; Gevorgyan, N; Gilfoyle, G P; Giovanetti, K L; Girod, F X; Gohn, W; Golovatch, E; Gothe, R W; Graham, L; Guegan, B; Guidal, M; Guler, N; Guo, L; Hafidi, K; Heddle, D; Hicks, K; Holtrop, M; Hungerford, E; Hyde, C E; Ilieva, Y; Ireland, D G; Ispiryan, M; Isupov, E L; Jawalkar, S S; Jo, H S; Kalantarians, N; Khandaker, M; Khetarpal, P; Kim, A; Kim, W; King, P M; Klein, A; Klein, F J; Klimenko, A; Kubarovsky, V; Kuleshov, S V; Kvaltine, N D; Livingston, K; Lu, H Y; MacGregor, I J D; Mao, Y; Markov, N; McKinnon, B; Mineeva, T; Morrison, B; Moutarde, H; Munevar, E; Nadel-Turonski, P; Ni, A; Niccolai, S; Niculescu, I; Niculescu, G; Osipenko, M; Ostrovidov, A I; Pappalardo, L; Park, K; Park, S; Pasyuk, E; Anefalos Pereira, S; Pisano, S; Pozdniakov, S; Price, J W; Procureur, S; Prok, Y; Protopopescu, D; Raue, B A; Ricco, G; Rimal, D; Ripani, M; Rosner, G; Rossi, P; Sabatié, F; Saini, M S; Salgado, C; Schott, D; Schumacher, R A; Seder, E; Sharabian, Y G; Sober, D I; Sokhan, D; Stepanyan, S; Stepanyan, S S; Stoler, P; Strauch, S; Taiuti, M; Tang, W; Ungaro, M; Vineyard, M F; Voutier, E; Watts, D P; Weinstein, L B; Weygand, D P; Wood, M H; Zana, L; Zhao, B

2012-04-06

We report on the first measurement of the F(2) structure function of the neutron from the semi-inclusive scattering of electrons from deuterium, with low-momentum protons detected in the backward hemisphere. Restricting the momentum of the spectator protons to ≲100 MeV/c and their angles to ≳100° relative to the momentum transfer allows an interpretation of the process in terms of scattering from nearly on-shell neutrons. The F(2)(n) data collected cover the nucleon-resonance and deep-inelastic regions over a wide range of Bjorken x for 0.65

A mathematical characterization of vegetation effect on microwave remote sensing from the Earth

NASA Technical Reports Server (NTRS)

Choe, Y.; Tsang, L.

1983-01-01

In passive microwave remote sensing of the earth, a theoretical model that utilizes the radiative transfer equations was developed to account for the volume scattering effects of the vegetation canopy. Vegetation canopies such as alfalfa, sorghum, and corn are simulated by a layer of ellipsoidal scatterers and cylindrical structures. The ellipsoidal scatterers represent the leaves of vegetation and are randomly positioned and oriented. The orientation of ellipsoids is characterized by a probability density function of Eulerian angles of rotation. The cylindrical structures represent the stalks of vegetation and their radii are assumed to be much smaller than their lengths. The underlying soil is represented by a half-space medium with a homogeneous permittivity and uniform temperature profile. The radiative transfer quations are solved by a numerical method using a Gaussian quadrature formula to compute both the vertical and horizontal polarized brightness temperature as a function of observation angle. The theory was applied to the interpretation of experimental data obtained from sorghum covered fields near College Station, Texas.

Total Scattering and Pair Distribution Function Analysis in Modelling Disorder in PZN

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitfield, Ross E.; Goossens, Darren J; Welberry, T. R.

2016-01-01

The ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn 1/3Nb 2/3O 3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN. The PDF was shown to be sensitive to many effects not apparent in the average crystal structure, including variations inmore » the B-site—O separation distances and the fact that (110) Pb 2+ displacements are most likely. A qualitative comparison between SCDS and the PDF shows that some features apparent in SCDS were not apparent in the PDF. These tended to pertain to short-range correlations in the structure, rather than to interatomic separations. For example, in SCDS the short-range alternation of the B-site cations was quite apparent in diffuse scattering at (½ ½ ½), whereas it was not apparent in the PDF.« less

Study on the temperature-dependent coupling among viscosity, conductivity and structural relaxation of ionic liquids.

PubMed

Yamaguchi, Tsuyoshi; Yonezawa, Takuya; Koda, Shinobu

2015-07-15

The frequency-dependent viscosity and conductivity of three imidazolium-based ionic liquids were measured at several temperatures in the MHz region, and the results are compared with the intermediate scattering functions determined by neutron spin echo spectroscopy. The relaxations of both the conductivity and the viscosity agree with that of the intermediate scattering function at the ionic correlation when the relaxation time is short. As the relaxation time increases, the relaxations of the two transport properties deviate to lower frequencies than that of the ionic structure. The deviation begins at a shorter relaxation time for viscosity than for conductivity, which explains the fractional Walden rule between the zero-frequency values of the shear viscosity and the molar conductivity.

Comparison of the F2 Structure Function in Iron as Measured by Charged Lepton and Neutrino Probes

NASA Astrophysics Data System (ADS)

Kalantarians, Narbe; Christy, Eric; Keppel, Cynthia

2017-09-01

World data for the F2 structure function for Iron, as measured by multiple charged lepton and neutrino deep inelastic scattering experiments, are compared. Data obtained from charged lepton and neutrino scattering at larger values of x are in remarkably good agreement with a simple invocation of the 18/5 rule, while a discrepancy in the behavior of the data obtained from the different probes well beyond the data uncertainties is observed in the shadowing/anti-shadowing transition region where the Bjorken scaling variable x is less than 0.15. The data are compared to theoretical calculations. Details and results of the data comparison will be presented, along with future plans.

X-ray and neutron scattering studies of liquid formic acid DCOOD at various temperatures and under pressure

NASA Astrophysics Data System (ADS)

Nasr, Salah; Bellissent-Funel, Marie-Claire; Cortès, Robert

1999-06-01

A structural investigation of fully deuterated liquid formic acid was performed by neutron scattering at pressure up to 3 kbar. The molecular pair correlation function was also deduced from x-ray study of DCOOD at ambient pressure and at 294 K. The results could be explained in terms of an open-chain structure with only two H bonds per molecule. The mean O⋯O distance is about 2.72 Å. The effect of both temperature and pressure on the hydrogen bond network is examined.

The structure of epitaxial V2O3 films and their surfaces: A medium energy ion scattering study

NASA Astrophysics Data System (ADS)

Window, A. J.; Hentz, A.; Sheppard, D. C.; Parkinson, G. S.; Woodruff, D. P.; Unterberger, W.; Noakes, T. C. Q.; Bailey, P.; Ganduglia-Pirovano, M. V.; Sauer, J.

2012-11-01

Medium energy ion scattering, using 100 keV H+ incident ions, has been used to investigate the growth of epitaxial films, up to thicknesses of ~ 200 Å, of V2O3 on both Pd(111) and Au(111). Scattered-ion energy spectra provide a measure of the average film thickness and the variations in this thickness, and show that, with suitable annealing, the crystalline quality is good. Plots of the scattering yield as a function of scattering angle, so-called blocking curves, have been measured for two different incidence directions and have been used to determine the surface structure. Specifically, scattering simulations for a range of different model structures show poor agreement with experiment for half-metal (….V'O3V) and vanadyl (….V'O3V=O) terminations, with and without surface interlayer relaxations. However, good agreement with experiment is found for the modified oxygen-termination structure, first proposed by Kresse et al., in which a subsurface V half-metal layer is moved up into the outermost V buckled metal layer to produce a VO2 overlayer on the underlying V2O3, with an associated layer structure of ….O3VV''V 'O3. This result is consistent with the predictions of thermodynamic equilibrium at the surface under the surface preparation conditions, but is at variance with the conclusions of earlier studies of this system that have favoured the vanadyl termination. The results of these previous studies are re-evaluated in the light of the new result.

Modeling and Circumventing the Effect of Sediments and Water Column on Receiver Functions

NASA Astrophysics Data System (ADS)

Audet, P.

2017-12-01

Teleseismic P-wave receiver functions are routinely used to resolve crust and mantle structure in various geologic settings. Receiver functions are approximations to the Earth's Green's functions and are composed of various scattered phase arrivals, depending on the complexity of the underlying Earth structure. For simple structure, the dominant arrivals (converted and back-scattered P-to-S phases) are well separated in time and can be reliably used in estimating crustal velocity structure. In the presence of sedimentary layers, strong reverberations typically produce high-amplitude oscillations that contaminate the early part of the wave train and receiver functions can be difficult to interpret in terms of underlying structure. The effect of a water column also limits the interpretability of under-water receiver functions due to the additional acoustic wave propagating within the water column that can contaminate structural arrivals. We perform numerical modeling of teleseismic Green's functions and receiver functions using a reflectivity technique for a range of Earth models that include thin sedimentary layers and overlying water column. These modeling results indicate that, as expected, receiver functions are difficult to interpret in the presence of sediments, but the contaminating effect of the water column is dependent on the thickness of the water layer. To circumvent these effects and recover source-side structure, we propose using an approach based on transfer function modeling that bypasses receiver functions altogether and estimates crustal properties directly from the waveforms (Frederiksen and Delayney, 2015). Using this approach, reasonable assumptions about the properties of the sedimentary layer can be included in forward calculations of the Green's functions that are convolved with radial waveforms to predict vertical waveforms. Exploration of model space using Monte Carlo-style search and least-square waveform misfits can be performed to estimate any model parameter of interest, including those of the sedimentary or water layer. We show how this method can be applied to OBS data using broadband stations from the Cascadia Initiative to recover oceanic plate structure.

Extractions of polarized and unpolarized parton distribution functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jimenez-Delgado, Pedro

2014-01-01

An overview of our ongoing extractions of parton distribution functions of the nucleon is given. First JAM results on the determination of spin-dependent parton distribution functions from world data on polarized deep-inelastic scattering are presented first, and followed by a short report on the status of the JR unpolarized parton distributions. Different aspects of PDF analysis are briefly discussed, including effects of the nuclear structure of targets, target-mass corrections and higher twist contributions to the structure functions.

Measurement of the diffractive structure function in deep inelastic scattering at HERA

NASA Astrophysics Data System (ADS)

Derrick, M.; Krakauer, D.; Magill, S.; Mikunas, D.; Musgrave, B.; Repond, J.; Stanek, R.; Talaga, R. L.; Zhang, H.; Ayad, R.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Bruni, P.; Cara Romeo, G.; Castellini, G.; Chiarini, M.; Cifarelli, L.; Cindolo, F.; Contin, A.; Corradi, M.; Gialas, I.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Nemoz, C.; Palmonari, F.; Polini, A.; Sartorelli, G.; Timellini, R.; Zamora Garcia, Y.; Zichichi, A.; Bargende, A.; Crittenden, J.; Desch, K.; Diekmann, B.; Doeker, T.; Eckert, M.; Feld, L.; Frey, A.; Geerts, M.; Geitz, G.; Grothe, M.; Hartmann, H.; Heinloth, H.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Mari, S. M.; Mass, A.; Mengel, S.; Mollen, J.; Paul, E.; Rembser, Ch.; Schramm, D.; Stamm, J.; Wedemeyer, R.; Campbell-Robson, S.; Cassidy, A.; Dyce, N.; Foster, B.; George, S.; Gilmore, R.; Heath, G. P.; Heath, H. F.; Llewellyn, T. J.; Morgado, C. J. S.; Norman, D. J. P.; O'Mara, J. A.; Tapper, R. J.; Wilson, S. S.; Yoshida, R.; Rau, R. R.; Arneodo, M.; Capua, M.; Garfagnini, A.; Iannotti, L.; Schioppa, M.; Susinno, G.; Bernstein, A.; Caldwell, A.; Cartiglia, N.; Parsons, J. A.; Ritz, S.; Sciulli, F.; Straub, P. B.; Wai, L.; Yang, S.; Zhu, Q.; Borzemski, P.; Chwastowski, J.; Eskreys, A.; Piotrzkowski, K.; Zachara, M.; Zawiejski, L.; Adamczyk, L.; Bednarek, B.; Jeleń, K.; Kisielewska, D.; Kowalski, T.; Rulikowska-Zarębska, E.; Suszycki, L.; Zając, J.; Kotański, A.; Przybycień, M.; Bauerdick, L. A. T.; Behrens, U.; Beier, H.; Bienlein, J. K.; Coldewey, C.; Deppe, O.; Desler, K.; Drews, G.; Flasiński, M.; Gilkinson, D. J.; Glasman, C.; Göttlicher, P.; Große-Knetter, J.; Gutjahr, B.; Haas, T.; Hain, W.; Hasell, D.; Heßling, H.; Iga, Y.; Joos, P.; Kasemann, M.; Klanner, R.; Koch, W.; Köpke, L.; Kötz, U.; Kowalski, H.; Labs, J.; Ladage, A.; Löhr, B.; Löwe, M.; Lüke, D.; Mainusch, J.; Mańczak, O.; Monteiro, T.; Ng, J. S. T.; Nickel, S.; Notz, D.; Ohrenberg, K.; Roco, M.; Rohde, M.; Roldán, J.; Schneekloth, U.; Schulz, W.; Selonke, F.; Stiliaris, E.; Surrow, B.; Voß, T.; Westphal, D.; Wolf, G.; Youngman, C.; Zhou, J. F.; Grabosch, H. J.; Kharchilava, A.; Leich, A.; Mattingly, M. C. K.; Meyer, A.; Schlenstedt, S.; Wulff, N.; Barbagli, G.; Pelfer, P.; Anzivino, G.; Maccarrone, G.; de Pasquale, S.; Votano, L.; Bamberger, A.; Eisenhardt, S.; Freidhof, A.; Söldner-Rembold, S.; Schroeder, J.; Trefzger, T.; Brook, N. H.; Bussey, P. J.; Doyle, A. T.; Fleck, J. I.; Saxon, D. H.; Utley, M. L.; Wilson, A. S.; Dannemann, A.; Holm, U.; Horstmann, D.; Neumann, T.; Sinkus, R.; Wick, K.; Badura, E.; Burow, B. D.; Hagge, L.; Lohrmann, E.; Milewski, J.; Nakahata, M.; Pavel, N.; Poelz, G.; Schott, W.; Zetsche, F.; Bacon, T. C.; Butterworth, I.; Gallo, E.; Harris, V. L.; Hung, B. Y. H.; Long, K. R.; Miller, D. B.; Morawitz, P. P. O.; Prinias, A.; Sedgbeer, J. K.; Whitfield, A. F.; Mallik, U.; McCliment, E.; Wang, M. Z.; Wang, S. M.; Wu, J. T.; Zhang, Y.; Cloth, P.; Filges, D.; An, S. H.; Hong, S. M.; Nam, S. W.; Park, S. K.; Suh, M. H.; Yon, S. H.; Imlay, R.; Kartik, S.; Kim, H.-J.; McNeil, R. R.; Metcalf, W.; Nadendla, V. K.; Barreiro, F.; Cases, G.; Fernandez, J. P.; Graciani, R.; Hernández, J. M.; Hervás, L.; Labarga, L.; Martinez, M.; Del Peso, J.; Puga, J.; Terron, J.; de Trocóniz, J. F.; Smith, G. R.; Corriveau, F.; Hanna, D. S.; Hartmann, J.; Hung, L. W.; Lim, J. N.; Matthews, C. G.; Patel, P. M.; Sinclair, L. E.; Stairs, D. G.; St. Laurent, M.; Ullmann, R.; Zacek, G.; Bashkirov, V.; Dolgoshein, B. A.; Stifutkin, A.; Bashindzhagyan, G. L.; Ermolov, P. F.; Gladilin, L. K.; Golubkov, Yu. A.; Kobrin, V. D.; Korzhavina, I. A.; Kuzmin, V. A.; Lukina, O. Yu.; Proskuryakov, A. S.; Savin, A. A.; Shcheglova, L. M.; Solomin, A. N.; Zotov, N. P.; Botje, M.; Chlebana, F.; Dake, A.; Engelen, J.; de Kamps, M.; Kooijman, P.; Kruse, A.; Tiecke, H.; Verkerke, W.; Vreeswijk, M.; Wiggers, L.; de Wolf, E.; van Woudenberg, R.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Honscheid, K.; Li, C.; Ling, T. Y.; McLean, K. W.; Murray, W. N.; Park, I. H.; Romanowski, T. A.; Seidlein, R.; Bailey, D. S.; Byrne, A.; Cashmore, R. J.; Cooper-Sarkar, A. M.; Devenish, R. C. E.; Harnew, N.; Lancaster, M.; Lindemann, L.; McFall, J. D.; Nath, C.; Noyes, V. A.; Quadt, A.; Tickner, J. R.; Uijterwaal, H.; Walczak, R.; Waters, D. S.; Wilson, F. F.; Yip, T.; Abbiendi, G.; Bertolin, A.; Brugnera, R.; Carlin, R.; Dal Corso, F.; de Giorgi, M.; Dosselli, U.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Voci, C.; Bulmahn, J.; Butterworth, J. M.; Feild, R. G.; Oh, B. Y.; Whitmore, J. J.; D'Agostini, G.; Marini, G.; Nigro, A.; Tassi, E.; Hart, J. C.; McCubbin, N. A.; Prytz, K.; Shah, T. P.; Short, T. L.; Barberis, E.; Dubbs, T.; Heusch, C.; van Hook, M.; Hubbard, B.; Lockman, W.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; Biltzinger, J.; Seifert, R. J.; Schwarzer, O.; Walenta, A. H.; Zech, G.; Abramowicz, H.; Briskin, G.; Dagan, S.; Levy, A.; Hasegawa, T.; Hazumi, M.; Ishii, T.; Kuze, M.; Mine, S.; Nagasawa, Y.; Nakao, M.; Suzuki, I.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; Chiba, M.; Hamatsu, R.; Hirose, T.; Homma, K.; Kitamura, S.; Nakamitsu, Y.; Yamauchi, K.; Cirio, R.; Costa, M.; Ferrero, M. I.; Lamberti, L.; Maselli, S.; Peroni, C.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Bandyopadhyay, D.; Benard, F.; Brkic, M.; Crombie, M. B.; Gingrich, D. M.; Hartner, G. F.; Joo, K. K.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Sampson, C. R.; Teuscher, R. J.; Catterall, C. D.; Jones, T. W.; Kaziewicz, P. B.; Lane, J. B.; Saunders, R. L.; Shulman, J.; Blankenship, K.; Lu, B.; Mo, L. W.; Bogusz, W.; Charchula, K.; Ciborowski, J.; Gajewski, J.; Grzelak, G.; Kasprzak, M.; Krzyżanowski, M.; Muchorowski, K.; Nowak, R. J.; Pawlak, J. M.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Żarnecki, A. F.; Adamus, M.; Eisenberg, Y.; Karshon, U.; Revel, D.; Zer-Zion, D.; Ali, I.; Badgett, W. F.; Behrens, B.; Dasu, S.; Fordham, C.; Foudas, C.; Goussiou, A.; Loveless, R. J.; Reeder, D. D.; Silverstein, S.; Smith, W. H.; Vaiciulis, A.; Wodarczyk, M.; Tsurugai, T.; Bhadra, S.; Cardy, M. L.; Fagerstroem, C.-P.; Frisken, W. R.; Furutani, K. M.; Khakzad, M.; Schmidke, W. B.

1995-12-01

This paper presents an analysis of the inclusive properties of diffractive deep inelastic scattering events produced in ep interactions at HERA. The events are characterised by a rapidity gap between the outgoing proton system and the remaining hadronic system. Inclusive distributions are presented and compared with Monte Carlo models for diffractive processes. The data are consistent with models where the pomeron structure function has a hard and a soft contribution. The diffractive structure function is measured as a function of x ℙ, the momentum fraction lost by the proton, of β, the momentum fraction of the struck quark with respect to x ℙ, and of Q 2 in the range 6.3·10-4< x ℙ <10-2, 0.1<β<0.8 and 8< Q 2<100 GeV2. The dependence is consistent with the form x ℙ where a=1.30±0.08(stat) {-0.14/+0.08} (sys) in all bins of β and Q 2. In the measured Q 2 range, the diffractive structure function approximately scales with Q 2 at fixed β. In an Ingelman-Schlein type model, where commonly used pomeron flux factor normalisations are assumed, it is found that the quarks within the pomeron do not saturate the momentum sum rule.

Inverse medium scattering from periodic structures with fixed-direction incoming waves

NASA Astrophysics Data System (ADS)

Gibson, Peter; Hu, Guanghui; Zhao, Yue

2018-07-01

This paper is concerned with inverse time-harmonic acoustic and electromagnetic scattering from an infinite biperiodic medium (diffraction grating) in three dimensions. In the acoustic case, we prove that the near-field data of fixed-direction plane waves incited at multiple frequencies uniquely determine a refractive index function which depends on two variables. An analogous uniqueness result holds for time-harmonic Maxwell’s system if the inhomogeneity is periodic in one direction and remains invariant along the other two directions. Uniqueness for recovering (non-periodic) compactly supported contrast functions are also presented.

Quasiparticle scattering in type-II Weyl semimetal MoTe2

NASA Astrophysics Data System (ADS)

Lin, Chun-Liang; Arafune, Ryuichi; Minamitani, Emi; Kawai, Maki; Takagi, Noriaki

2018-03-01

The electronic structure of type-II Weyl semimetal molybdenum ditelluride (MoTe2) is studied by using scanning tunneling microscopy and density functional theory calculations. Through measuring energy-dependent quasiparticle interference (QPI) patterns with a cryogenic scanning tunneling microscope, several characteristic features are found in the QPI patterns. Two of them arise from the Weyl semimetal nature; one is the topological Fermi arc surface state and the other can be assigned to be a Weyl point. The remaining structures are derived from the scatterings relevant to the bulk electronic states. The findings lead to further understanding of the topological electronic structure of type-II Weyl semimetal MoTe2.

Quasiparticle scattering in type-II Weyl semimetal MoTe2.

PubMed

Lin, Chun-Liang; Arafune, Ryuichi; Minamitani, Emi; Kawai, Maki; Takagi, Noriaki

2018-02-15

The electronic structure of type-II Weyl semimetal molybdenum ditelluride (MoTe 2 ) is studied by using scanning tunneling microscopy and density functional theory calculations. Through measuring energy-dependent quasiparticle interference (QPI) patterns with a cryogenic scanning tunneling microscope, several characteristic features are found in the QPI patterns. Two of them arise from the Weyl semimetal nature; one is the topological Fermi arc surface state and the other can be assigned to be a Weyl point. The remaining structures are derived from the scatterings relevant to the bulk electronic states. The findings lead to further understanding of the topological electronic structure of type-II Weyl semimetal MoTe 2 .

Surface wave scattering from sharp lateral discontinuities

NASA Astrophysics Data System (ADS)

Pollitz, Fred F.

1994-11-01

The problem of surface wave scattering is re-explored, with quasi-degenerate normal mode coupling as the starting point. For coupling among specified spheroidal and toroidal mode dispersion branches, a set of coupled wave equations is derived in the frequency domain for first-arriving Rayleigh and Love waves. The solutions to these coupled wave equations using linear perturbation theory are surface integrals over the unit sphere covering the lateral distribution of perturbations in Earth structure. For isotropic structural perturbations and surface topographic perturbations, these solutions agree with the Born scattering theory previously obtained by Snieder and Romanowicz. By transforming these surface integrals into line integrals along the boundaries of the heterogeneous regions in the case of sharp discontinuities, and by using uniformly valid Green's functions, it is possible to extend the solution to the case of multiple scattering interactions. The proposed method allows the relatively rapid calculation of exact second order scattered wavefield potentials for scattering by sharp discontinuities, and it has many advantages not realized in earlier treatments. It employs a spherical Earth geometry, uses no far field approximation, and implicitly contains backward as well as forward scattering. Comparisons of asymptotic scattering and an exact solution with single scattering and multiple scattering integral formulations show that the phase perturbation predicted by geometrical optics breaks down for scatterers less than about six wavelengths in diameter, and second-order scattering predicts well both the amplitude and phase pattern of the exact wavefield for sufficiently small scatterers, less than about three wavelengths in diameter for anomalies of a few percent.

X-ray scattering data and structural genomics

NASA Astrophysics Data System (ADS)

Doniach, Sebastian

2003-03-01

High throughput structural genomics has the ambitious goal of determining the structure of all, or a very large number of protein folds using the high-resolution techniques of protein crystallography and NMR. However, the program is facing significant bottlenecks in reaching this goal, which include problems of protein expression and crystallization. In this talk, some preliminary results on how the low-resolution technique of small-angle X-ray solution scattering (SAXS) can help ameliorate some of these bottlenecks will be presented. One of the most significant bottlenecks arises from the difficulty of crystallizing integral membrane proteins, where only a handful of structures are available compared to thousands of structures for soluble proteins. By 3-dimensional reconstruction from SAXS data, the size and shape of detergent-solubilized integral membrane proteins can be characterized. This information can then be used to classify membrane proteins which constitute some 25% of all genomes. SAXS may also be used to study the dependence of interparticle interference scattering on solvent conditions so that regions of the protein solution phase diagram which favor crystallization can be elucidated. As a further application, SAXS may be used to provide physical constraints on computational methods for protein structure prediction based on primary sequence information. This in turn can help in identifying structural homologs of a given protein, which can then give clues to its function. D. Walther, F. Cohen and S. Doniach. "Reconstruction of low resolution three-dimensional density maps from one-dimensional small angle x-ray scattering data for biomolecules." J. Appl. Cryst. 33(2):350-363 (2000). Protein structure prediction constrained by solution X-ray scattering data and structural homology identification Zheng WJ, Doniach S JOURNAL OF MOLECULAR BIOLOGY , v. 316(#1) pp. 173-187 FEB 8, 2002

Local structure and lattice dynamics study of low dimensional materials using atomic pair distribution function and high energy resolution inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Shi, Chenyang

Structure and dynamics lie at the heart of the materials science. A detailed knowledge of both subjects would be foundational in understanding the materials' properties and predicting their potential applications. However, the task becomes increasingly dicult as the particle size is reduced to the nanometer scale. For nanostructured materials their laboratory x-ray scattering patterns are overlapped and broadened, making structure determination impossible. Atomic pair distribution function technique based on either synchrotron x-ray or neutron scattering data is known as the tool of choice for probing local structures. However, to solve the "structure problem" in low-dimensional materials with PDF is still challenging. For example for 2D materials of interest in this thesis the crystallographic modeling approach often yields unphysical thermal factors along stacking direction where new chemical intuitions about their actual structures and new modeling methodology/program are needed. Beyond this, lattice dynamical investigations on nanosized particles are extremely dicult. Laboratory tools such as Raman and infra-red only probe phonons at Brillouin zone center. Although in literature there are a great number of theoretical studies of their vibrational properties based on either empirical force elds or density functional theory, various approximations made in theories make the theoretical predictions less reliable. Also, there lacks the direct experiment result to validate the theory against. In this thesis, we studied the structure and dynamics of a wide variety of technologically relevant low-dimensional materials through synchrotron based x-ray PDF and high energy resolution inelastic x-ray scattering (HERIX) techniques. By collecting PDF data and employing advanced modeling program such as DiPy-CMI, we successfully determined the atomic structures of (i) emerging Ti3C2, Nb4C3 MXenes (transition metal carbides and/or nitrides) that are promising for energy storage applications, and of (ii) zirconium phenylphosphonate ion exchange materials that are proposed to separate lanthanide ions from actinide ions in nuclear waste. Both material systems have two-dimensional layered nanocrystalline structure where we observed that the stacking of layers are not in good registry, also known as turbostratic" disorder. Consequently the signals from a single layer of atoms dominate the experimental PDF{thus building up a single slab model and simulating PDF using Debye function analysis was sucient to capture the main structural features in the measured PDF data. The information on correlation length of layers along the stacking direction, however, is contained in low-Q diraction peaks in either laboratory x-ray or synchrotron x-ray scattering patterns. On the lattice dynamics side, we rst investigated the trend of atomic bonding strength in size dependent platinum nanoparticles based on temperature dependent PDF data and measured Debye temperatures. An anomalous bond softening was observed at a particle size less than 2 nm. Since Debye model gives a simple quadratic phonon density of states (PDOS) curve, which is a simplified version of real lattice dynamics, we are motivated to measure full PDOS curves on three CdSe nanoclusters by using non-resonant inelastic x-ray scattering technique. We observed an overall blue-shift of PDOS curves with decreased sizes. Our current exemplary studies will open the door to a large number of future structural and lattice dynamical studies on a much broader range of low-dimensional material systems.

Neutron Scattering Software

Science.gov Websites

Array Manipulation Program (LAMP): IDL-based data analysis and visualization Open Genie: interactive -ray powder data ORTEP: Oak Ridge Thermal Ellipsoid Plot program for crystal structure illustrations structure VRML generator aClimax: modeling of inelastic neutron spectroscopy using Density Functional Theory

Airy structure in 16O+14C nuclear rainbow scattering

NASA Astrophysics Data System (ADS)

Ohkubo, S.; Hirabayashi, Y.

2015-08-01

The Airy structure in 16 O +14 C rainbow scattering is studied with an extended double-folding (EDF) model that describes all the diagonal and off-diagonal coupling potentials derived from the microscopic realistic wave functions for 16 O by using a density-dependent nucleon-nucleon force. The experimental angular distributions at EL=132 , 281, and 382.2 MeV are well reproduced by the calculations. By studying the energy evolution of the Airy structure, the Airy minimum around θ =76∘ in the angular distribution at EL=132 MeV is assigned as the second-order Airy minimum A 2 in contrast to the recent literature which assigns it as the third order A 3 . The Airy minima in the 90∘ excitation function is investigated in comparison with well-known 16 O +16 O and 12 C +12 C systems. Evolution of the Airy structure into the molecular resonances with the 16 O +14 C cluster structure in the low-energy region around Ec .m .=30 MeV is discussed. It is predicted theoretically for the first time for a non-4 N 16O +14 C system that Airy elephants in the 90∘ excitation function are present.

Measurement of the proton structure function F2 ( x, Q2) in the low- x region at HERA

NASA Astrophysics Data System (ADS)

Abt, I.; Ahmed, T.; Andreev, V.; Andrieu, B.; Appuhn, R.-D.; Arpagaus, M.; Babaev, A.; Bärwolff, H.; Bán, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Bassler, U.; Beck, H. P.; Behrend, H.-J.; Belousov, A.; Berger, Ch.; Bergstein, H.; Bernardi, G.; Bernet, R.; Bertrand-Coremans, G.; Besançon, M.; Biddulph, P.; Binder, E.; Bischoff, A.; Bizot, J. C.; Blobel, V.; Borras, K.; Bosetti, P. C.; Boudry, V.; Bourdarios, C.; Brasse, F.; Braun, U.; Braunschweig, W.; Brisson, V.; Bruncko, D.; Büngener, L.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Buschhorn, G.; Campbell, A. J.; Carli, T.; Charles, F.; Clarke, D.; Clegg, A. B.; Colombo, M.; Coughlan, J. A.; Courau, A.; Coutures, Ch.; Cozzika, G.; Criegee, L.; Cvach, J.; Dagoret, S.; Dainton, J. B.; Danilov, M.; Dann, A. W. E.; Dau, W. D.; David, M.; Deffur, E.; Delcourt, B.; Del Buono, L.; Devel, M.; De Roeck, A.; Dingus, P.; Dollfus, C.; Dowell, J. D.; Dreis, H. B.; Drescher, A.; Duboc, J.; Düllmann, D.; Dünger, O.; Duhm, H.; Ebbinghaus, R.; Eberle, M.; Ebert, J.; Ebert, T. R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Eichenberger, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Ellis, N. N.; Ellison, R. J.; Elsen, E.; Erdmann, M.; Evrard, E.; Favart, L.; Fedotov, A.; Feeken, D.; Felst, R.; Feltesse, J.; Fensome, I. F.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Flauger, W.; Fleischer, M.; Flügge, G.; Fomenko, A.; Fominykh, B.; Forbush, M.; Formánek, J.; Foster, J. M.; Franke, G.; Fretwurst, E.; Fuhrmann, P.; Gabathuler, E.; Gamerdinger, K.; Garvey, J.; Gayler, J.; Gellrich, A.; Gennis, M.; Genzel, H.; Gerhards, R.; Godfrey, L.; Goerlach, U.; Goerlich, L.; Goldberg, M.; Goodall, A. M.; Gorelov, I.; Goritchev, P.; Grab, C.; Grässler, H.; Grässler, R.; Greenshaw, T.; Greif, H.; Grindhammer, G.; Gruber, C.; Haack, J.; Haidt, D.; Hajduk, L.; Hamon, O.; Handschuh, D.; Hanlon, E. M.; Hapke, M.; Harjes, J.; Haydar, R.; Haynes, W. J.; Heatherington, J.; Hedberg, V.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Herma, R.; Herynek, I.; Hildesheim, W.; Hill, P.; Hilton, C. D.; Hladký, J.; Hoeger, K. C.; Huet, Ph.; Hufnagel, H.; Huot, N.; Ibbotson, M.; Itterbeck, H.; Jabiol, M.-A.; Jacholkowska, A.; Jacobsson, C.; Jaffre, M.; Jansen, T.; Jönsson, L.; Johannsen, K.; Johnson, D. P.; Johnson, L.; Jung, H.; Kalmus, P. I. P.; Kasarian, S.; Kaschowitz, R.; Kasselmann, P.; Kathage, U.; Kaufmann, H. H.; Kenyon, I. R.; Kermiche, S.; Keuker, C.; Kiesling, C.; Klein, M.; Kleinwort, C.; Knies, G.; Ko, W.; Köhler, T.; Kolanoski, H.; Kole, F.; Kolya, S. D.; Korbel, V.; Korn, M.; Kotska, P.; Kotelnikov, S. K.; Krasny, M. W.; Krehbiel, H.; Krücker, D.; Krüger, U.; Kubenka, J. P.; Küster, H.; Kuhlen, M.; Kurča, T.; Kurzhöfer, J.; Kuznik, B.; Lamarche, F.; Lander, R.; Landon, M. P. J.; Lange, W.; Langkau, R.; Lanius, P.; Laporte, J. F.; Lebedev, A.; Leuschner, A.; Leverenz, C.; Levonian, S.; Lewin, D.; Ley, Ch.; Lindner, A.; Lindström, G.; Linsel, F.; Lipinski, J.; Loch, P.; Lohmander, H.; Lopez, G. C.; Lüers, D.; Magnussen, N.; Malinovski, E.; Mani, S.; Marage, P.; Marks, J.; Marshall, R.; Martens, J.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Masson, S.; Mavroidis, A.; Maxfield, S. J.; McMahon, S. J.; Mehta, A.; Meier, K.; Mercer, D.; Merz, T.; Meyer, C. A.; Meyer, H.; Meyer, J.; Mikocki, S.; Milone, V.; Monnier, E.; Moreau, F.; Moreels, J.; Morris, J. V.; Müller, K.; Murín, P.; Murray, S. A.; Nagovizin, V.; Naroska, B.; Naumann, Th.; Newton, D.; Neyret, D.; Nguyen, H. K.; Niebergall, F.; Nisius, R.; Nowak, G.; Noyes, G. W.; Nyberg, M.; Oberlack, H.; Obrock, U.; Olsson, J. E.; Orenstein, S.; Ould-Saada, F.; Pascaud, C.; Patel, G. D.; Peppel, E.; Peters, S.; Phillips, H. T.; Phillips, J. P.; Pichler, Ch.; Pilgram, W.; Pitzl, D.; Prell, S.; Prosi, R.; Rädel, G.; Raupach, F.; Rauschnabel, K.; Reimer, P.; Reinshagen, S.; Ribarics, P.; Riech, V.; Riedlberger, J.; Riess, S.; Rietz, M.; Robertson, S. M.; Robmann, P.; Roosen, R.; Rostovtsev, A.; Royon, C.; Rudowicz, M.; Ruffer, M.; Rusakov, S.; Rybicki, K.; Sahlmann, N.; Sanchez, E.; Sankey, D. P. C.; Savitsky, M.; Schacht, P.; Schleper, P.; von Schlippe, W.; Schmidt, C.; Schmidt, D.; Schmitz, W.; Schröder, V.; Schulz, M.; Schwab, B.; Schwind, A.; Scobel, W.; Seehausen, U.; Sell, R.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shooshtari, H.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Smirnov, P.; Smith, J. R.; Smolik, L.; Soloviev, Y.; Spitzer, H.; Staroba, P.; Steenbock, M.; Steffen, P.; Steinberg, R.; Stella, B.; Stephens, K.; Stier, J.; Stösslein, U.; Strachota, J.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Taylor, R. E.; Tchernyshov, V.; Thiebaux, C.; Thompson, G.; Tichomirov, I.; Truöl, P.; Turnau, J.; Tutas, J.; Urban, L.; Usik, A.; Valkar, S.; Valkarova, A.; Vallée, C.; van Esch, P.; Vartapetian, A.; Vazdik, Y.; Vecko, M.; Verrecchia, P.; Vick, R.; Villet, G.; Vogel, E.; Wacker, K.; Walker, I. W.; Walther, A.; Weber, G.; Wegener, D.; Wegner, A.; Wellisch, H. P.; Willard, S.; Winde, M.; Winter, G.-G.; Wolff, Th.; Womersley, L. A.; Wright, A. E.; Wulff, N.; Yiou, T. P.; Žáček, J.; Závada, P.; Zeitnitz, C.; Ziaeepour, H.; Zimmer, M.; Zimmermann, W.; Zomer, F.; H1 Collaboration

1993-10-01

A measurement of the proton structure function F2 ( x, Q2) is presented with about 1000 neutral current deep inelastic scattering events for Bjorken x in the range x ⋍ 10 -2 - 10 -4and Q 2 > 5 GeV2. The measurement is based on an integrated luminosity of 22.5 nb -1 recorded by the H1 detector in the first year of HERA operation. The structure function F2 ( x, Q2) shows a significant rise with decreasing x.

Structure Functions of Bound Neutrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sebastian Kuhn

2005-04-01

We describe an experiment measuring electron scattering on a neutron bound in deuterium with coincident detection of a fast, backward-going spectator proton. Our data map out the relative importance of the pure PWIA spectator mechanism and final state interactions in various kinematic regions, and give a first glimpse of the modification of the structure function of a bound neutron as a function of its off-shell mass. We also discuss a new experimental program to study the structure of a free neutron by extending the same technique to much lower spectator momenta.

Data mining graphene: Correlative analysis of structure and electronic degrees of freedom in graphenic monolayers with defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ziatdinov, Maxim A.; Fujii, Shintaro; Kiguchi, Manabu

The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities known as the structure-property relationship is the cornerstone of the contemporary materials science research. The recent advances in scanning transmission electron and scanning probe microscopies (STEM and SPM) have opened an unprecedented path towards examining the materials structure property relationships on the single-impurity and atomic-configuration levels. Lacking, however, are the statistics-based approaches for cross-correlation of structure and property variables obtained in different information channels of the STEM and SPM experiments. Here we have designed an approach based on a combination of sliding windowmore » Fast Fourier Transform, Pearson correlation matrix, linear and kernel canonical correlation, to study a relationship between lattice distortions and electron scattering from the SPM data on graphene with defects. Our analysis revealed that the strength of coupling to strain is altered between different scattering channels which can explain coexistence of several quasiparticle interference patterns in the nanoscale regions of interest. In addition, the application of the kernel functions allowed us extracting a non-linear component of the relationship between the lattice strain and scattering intensity in graphene. Lastly, the outlined approach can be further utilized to analyzing correlations in various multi-modal imaging techniques where the information of interest is spatially distributed and has usually a complex multidimensional nature.« less

Data mining graphene: Correlative analysis of structure and electronic degrees of freedom in graphenic monolayers with defects

DOE PAGES

Ziatdinov, Maxim A.; Fujii, Shintaro; Kiguchi, Manabu; ...

2016-11-09

The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities known as the structure-property relationship is the cornerstone of the contemporary materials science research. The recent advances in scanning transmission electron and scanning probe microscopies (STEM and SPM) have opened an unprecedented path towards examining the materials structure property relationships on the single-impurity and atomic-configuration levels. Lacking, however, are the statistics-based approaches for cross-correlation of structure and property variables obtained in different information channels of the STEM and SPM experiments. Here we have designed an approach based on a combination of sliding windowmore » Fast Fourier Transform, Pearson correlation matrix, linear and kernel canonical correlation, to study a relationship between lattice distortions and electron scattering from the SPM data on graphene with defects. Our analysis revealed that the strength of coupling to strain is altered between different scattering channels which can explain coexistence of several quasiparticle interference patterns in the nanoscale regions of interest. In addition, the application of the kernel functions allowed us extracting a non-linear component of the relationship between the lattice strain and scattering intensity in graphene. Lastly, the outlined approach can be further utilized to analyzing correlations in various multi-modal imaging techniques where the information of interest is spatially distributed and has usually a complex multidimensional nature.« less

Elastic properties, reaction kinetics, and structural relaxation of an epoxy resin polymer during cure

NASA Astrophysics Data System (ADS)

Heili, Manon; Bielawski, Andrew; Kieffer, John

The cure kinetics of a DGEBA/DETA epoxy is investigated using concurrent Raman and Brillouin light scattering. Raman scattering allows us to monitor the in-situ reaction and quantitatively assess the degree of cure. Brillouin scattering yields the elastic properties of the system, providing a measure of network connectivity. We show that the adiabatic modulus evolves non-uniquely as a function of cure degree, depending on the cure temperature and the molar ratio of the epoxy. Two mechanisms contribute to the increase in the elastic modulus of the material during curing. First, there is the formation of covalent bonds in the network during the curing process. Second, following bond formation, the epoxy undergoes structural relaxation toward an optimally packed network configuration, enhancing non-bonded interactions. We investigate to what extent the non-bonded interaction contribution to structural rigidity in cross-linked polymers is reversible, and to what extent it corresponds to the difference between adiabatic and isothermal moduli obtained from static tensile, i.e. the so-called relaxational modulus. To this end, we simultaneously measure the adiabatic and isothermal elastic moduli as a function of applied strain and deformation rate.

Neutron and X-ray total scattering study of hydrogen disorder in fully hydrated hydrogrossular, Ca3Al2(O4H4)3

NASA Astrophysics Data System (ADS)

Keen, David A.; Keeble, Dean S.; Bennett, Thomas D.

2018-04-01

The structure of fully hydrated grossular, or katoite, contains an unusual arrangement of four O-H bonds within each O4 tetrahedra. Neutron and X-ray total scattering from a powdered deuterated sample have been measured to investigate the local arrangement of this O4D4 cluster. The O-D bond length determined directly from the pair distribution function is 0.954 Å, although the Rietveld-refined distance between average O and D positions was slightly smaller. Reverse Monte Carlo refinement of supercell models to the total scattering data show that other than the consequences of this correctly determined O-D bond length, there is little to suggest that the O4D4 structure is locally significantly different from that expected based on the average structure determined solely from Bragg diffraction.

Cobalt coordination and clustering in alpha-Co(OH)(2) revealed by synchrotron X-ray total scattering.

PubMed

Neilson, James R; Kurzman, Joshua A; Seshadri, Ram; Morse, Daniel E

2010-09-03

Structures of layered metal hydroxides are not well described by traditional crystallography. Total scattering from a synthesis-controlled subset of these materials, as described here, reveals that different cobalt coordination polyhedra cluster within each layer on short length scales, offering new insights and approaches for understanding the properties of these and related layered materials. Structures related to that of brucite [Mg(OH)(2)] are ubiquitous in the mineral world and offer a variety of useful functions ranging from catalysis and ion-exchange to sequestration and energy transduction, including applications in batteries. However, it has been difficult to resolve the atomic structure of these layered compounds because interlayer disorder disrupts the long-range periodicity necessary for diffraction-based structure determination. For this reason, traditional unit-cell-based descriptions have remained inaccurate. Here we apply, for the first time to such layered hydroxides, synchrotron X-ray total scattering methods-analyzing both the Bragg and diffuse components-to resolve the intralayer structure of three different alpha-cobalt hydroxides, revealing the nature and distribution of metal site coordination. The different compounds with incorporated chloride ions have been prepared with kinetic control of hydrolysis to yield different ratios of octahedrally and tetrahedrally coordinated cobalt ions within the layers, as confirmed by total scattering. Real-space analyses indicate local clustering of polyhedra within the layers, manifested in the weighted average of different ordered phases with fixed fractions of tetrahedrally coordinated cobalt sites. These results, hidden from an averaged unit-cell description, reveal new structural characteristics that are essential to understanding the origin of fundamental material properties such as color, anion exchange capacity, and magnetic behavior. Our results also provide further insights into the detailed mechanisms of aqueous hydrolysis chemistry of hydrated metal salts. We emphasize the power of the methods used here for establishing structure-property correlations in functional materials with related layered structures.

Investigation of scattering coefficients and anisotropy factors of human cancerous and normal prostate tissues using Mie theory

NASA Astrophysics Data System (ADS)

Pu, Yang; Chen, Jun; Wang, Wubao

2014-02-01

The scattering coefficient, μs, the anisotropy factor, g, the scattering phase function, p(θ), and the angular dependence of scattering intensity distributions of human cancerous and normal prostate tissues were systematically investigated as a function of wavelength, scattering angle and scattering particle size using Mie theory and experimental parameters. The Matlab-based codes using Mie theory for both spherical and cylindrical models were developed and applied for studying the light propagation and the key scattering properties of the prostate tissues. The optical and structural parameters of tissue such as the index of refraction of cytoplasm, size of nuclei, and the diameter of the nucleoli for cancerous and normal human prostate tissues obtained from the previous biological, biomedical and bio-optic studies were used for Mie theory simulation and calculation. The wavelength dependence of scattering coefficient and anisotropy factor were investigated in the wide spectral range from 300 nm to 1200 nm. The scattering particle size dependence of μs, g, and scattering angular distributions were studied for cancerous and normal prostate tissues. The results show that cancerous prostate tissue containing larger size scattering particles has more contribution to the forward scattering in comparison with the normal prostate tissue. In addition to the conventional simulation model that approximately considers the scattering particle as sphere, the cylinder model which is more suitable for fiber-like tissue frame components such as collagen and elastin was used for developing a computation code to study angular dependence of scattering in prostate tissues. To the best of our knowledge, this is the first study to deal with both spherical and cylindrical scattering particles in prostate tissues.

Ab initio phonon point defect scattering and thermal transport in graphene

NASA Astrophysics Data System (ADS)

Polanco, Carlos A.; Lindsay, Lucas

2018-01-01

We study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitude smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (˜ω0 ) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. This work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.

Core–Shell Structure and Aggregation Number of Micelles Composed of Amphiphilic Block Copolymers and Amphiphilic Heterografted Polymer Brushes Determined by Small-Angle X-ray Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szymusiak, Magdalena; Kalkowski, Joseph; Luo, Hanying

2017-08-31

A large group of functional nanomaterials employed in biomedical applications, including targeted drug delivery, relies on amphiphilic polymers to encapsulate therapeutic payloads via self-assembly processes. Knowledge of the micelle structures will provide critical insights into design of polymeric drug delivery systems. Core–shell micelles composed of linear diblock copolymers poly(ethylene glycol)-b-poly(caprolactone) (PEG-b-PCL), poly(ethylene oxide)-b-poly(lactic acid) (PEG-b-PLA), as well as a heterografted brush consisting of a poly(glycidyl methacrylate) backbone with PEG and PLA branches (PGMA-g-PEG/PLA) were characterized by dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements to gain structural information regarding the particle morphology, core–shell size, and aggregation number. Themore » structural information at this quasi-equilibrium state can also be used as a reference when studying the kinetics of polymer micellization.« less

Core–Shell Structure and Aggregation Number of Micelles Composed of Amphiphilic Block Copolymers and Amphiphilic Heterografted Polymer Brushes Determined by Small-Angle X-ray Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Szymusiak, Magdalena; Kalkowski, Joseph; Luo, Hanying

2017-08-16

A large group of functional nanomaterials employed in biomedical applications, including targeted drug delivery, relies on amphiphilic polymers to encapsulate therapeutic payloads via self-assembly processes. Knowledge of the micelle structures will provide critical insights into design of polymeric drug delivery systems. Core–shell micelles composed of linear diblock copolymers poly(ethylene glycol)-b-poly(caprolactone) (PEG-b-PCL), poly(ethylene oxide)-b-poly(lactic acid) (PEG-b-PLA), as well as a heterografted brush consisting of a poly(glycidyl methacrylate) backbone with PEG and PLA branches (PGMA-g-PEG/PLA) were characterized by dynamic light scattering (DLS) and small-angle X-ray scattering (SAXS) measurements to gain structural information regarding the particle morphology, core–shell size, and aggregation number. Themore » structural information at this quasi-equilibrium state can also be used as a reference when studying the kinetics of polymer micellization.« less

Application of X-ray and neutron small angle scattering techniques to study the hierarchical structure of plant cell walls: a review.

PubMed

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

2015-07-10

Plant cell walls present an extremely complex structure of hierarchically assembled cellulose microfibrils embedded in a multi-component matrix. The biosynthesis process determines the mechanism of cellulose crystallisation and assembly, as well as the interaction of cellulose with other cell wall components. Thus, a knowledge of cellulose microfibril and bundle architecture, and the structural role of matrix components, is crucial for understanding cell wall functional and technological roles. Small angle scattering techniques, combined with complementary methods, provide an efficient approach to characterise plant cell walls, covering a broad and relevant size range while minimising experimental artefacts derived from sample treatment. Given the system complexity, approaches such as component extraction and the use of plant cell wall analogues are typically employed to enable the interpretation of experimental results. This review summarises the current research status on the characterisation of the hierarchical structure of plant cell walls using small angle scattering techniques. Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

Low-angle X-ray scattering properties of irradiated spices

NASA Astrophysics Data System (ADS)

Almeida, A. P. G.; Braz, D.; Barroso, R. C.; Lopes, R. T.

2007-09-01

The scattering of X-rays at low angles (LAXS) is a technique dominated by the coherent scattering process. One characteristic observation of low-angle coherent scattering is the so-called molecular interference effect, being characterized by the presence of one or more peaks in the forward direction of scattering. In the present study, LAXS profiles from five different spices are carefully measured in order to establish characteristic scattering signatures. Samples of Ceylon cinnamon, cumin, nutmeg, paprika and black pepper were bought in local market in Rio de Janeiro, Brazil. The LAXS patterns were obtained using a Shimadzu DRX 6000 diffractometer in reflection geometry. Coherent scattering patterns are measured for the samples for θ=5-35°. The data were collected in 0.05° increments every 3 s. In order to evaluate the possible molecular structure changes caused to the irradiation procedure, the signatures obtained for control (non-irradiated) spices were compared with spice samples irradiated with different doses varying from 3 to 40 kGy. The LAXS patterns of all samples were obtained after 30, 60, 90, 120 days to evaluate the effect of storage period. Scattering profiles from spices irradiated with different irradiation doses were obtained and the results compared. For each spice, there is no considerable deviation in shape in function of the irradiation dose. It indicates that the molecular structure of each analyzed spices is preserved considering the dose range chosen. The results show that the molecular structure was found to be stable during storage at the ambient temperature for up to 4 months.

Transmission X-ray scattering as a probe for complex liquid-surface structures

DOE PAGES

Fukuto, Masafumi; Yang, Lin; Nykypanchuk, Dmytro; ...

2016-01-28

The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibilitymore » of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.« less

Listening to light scattering in turbid media: quantitative optical scattering imaging using photoacoustic measurements with one-wavelength illumination

NASA Astrophysics Data System (ADS)

Yuan, Zhen; Li, Xiaoqi; Xi, Lei

2014-06-01

Biomedical photoacoustic tomography (PAT), as a potential imaging modality, can visualize tissue structure and function with high spatial resolution and excellent optical contrast. It is widely recognized that the ability of quantitatively imaging optical absorption and scattering coefficients from photoacoustic measurements is essential before PAT can become a powerful imaging modality. Existing quantitative PAT (qPAT), while successful, has been focused on recovering absorption coefficient only by assuming scattering coefficient a constant. An effective method for photoacoustically recovering optical scattering coefficient is presently not available. Here we propose and experimentally validate such a method for quantitative scattering coefficient imaging using photoacoustic data from one-wavelength illumination. The reconstruction method developed combines conventional PAT with the photon diffusion equation in a novel way to realize the recovery of scattering coefficient. We demonstrate the method using various objects having scattering contrast only or both absorption and scattering contrasts embedded in turbid media. The listening-to-light-scattering method described will be able to provide high resolution scattering imaging for various biomedical applications ranging from breast to brain imaging.

A novel analytical model for scattering limited electron transport in nano-dimensional InAlAs/InGaAs heterostructure for cryogenic applications

NASA Astrophysics Data System (ADS)

Sharma, Neetika; Verma, Neha; Jogi, Jyotika

2017-11-01

This paper models the scattering limited electron transport in a nano-dimensional In0.52Al0.48As/In0.53Ga0.47As/InP heterostructure. An analytical model for temperature dependent sheet carrier concentration and carrier mobility in a two dimensional electron gas, confined in a triangular potential well has been developed. The model accounts for all the major scattering process including ionized impurity scattering and lattice scattering. Quantum mechanical variational technique is employed for studying the intrasubband scattering mechanism in the two dimensional electron gas. Results of various scattering limited structural parameters such as energy band-gap and functional parameters such as sheet carrier concentration, scattering rate and mobility are presented. The model corroborates the dominance of ionized impurity scattering mechanism at low temperatures and that of lattice scattering at high temperatures, both in turn limiting the carrier mobility. Net mobility obtained taking various scattering mechanisms into account has been found in agreement with earlier reported results, thus validating the model.

Collision-induced light scattering in a thin xenon layer between graphite slabs - MD study.

PubMed

Dawid, A; Górny, K; Wojcieszyk, D; Dendzik, Z; Gburski, Z

2014-08-14

The collision-induced light scattering many-body correlation functions and their spectra in thin xenon layer located between two parallel graphite slabs have been investigated by molecular dynamics computer simulations. The results have been obtained at three different distances (densities) between graphite slabs. Our simulations show the increased intensity of the interaction-induced light scattering spectra at low frequencies for xenon atoms in confined space, in comparison to the bulk xenon sample. Moreover, we show substantial dependence of the interaction-induced light scattering correlation functions of xenon on the distances between graphite slabs. The dynamics of xenon atoms in a confined space was also investigated by calculating the mean square displacement functions and related diffusion coefficients. The structural property of confined xenon layer was studied by calculating the density profile, perpendicular to the graphite slabs. Building of a fluid phase of xenon in the innermost part of the slot was observed. The nonlinear dependence of xenon diffusion coefficient on the separation distance between graphite slabs has been found. Copyright © 2014. Published by Elsevier B.V.

Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films

DOE PAGES

Jensen, K. M.Ø.; Blichfeld, A. B.; Bauers, S. R.; ...

2015-07-05

By means of normal incidence, high flux and high energy x-rays, we have obtained total scattering data for Pair Distribution Function (PDF) analysis from thin films (tf), suitable for local structure analysis. By using amorphous substrates as support for the films, the standard Rapid Acquisition PDF setup can be applied and the scattering signal from the film can be isolated from the total scattering data through subtraction of an independently measured background signal. No angular corrections to the data are needed, as would be the case for grazing incidence measurements. We illustrate the ‘tfPDF’ method through studies of as depositedmore » (i.e. amorphous) and crystalline FeSb 3 films, where the local structure analysis gives insight into the stabilization of the metastable skutterudite FeSb 3 phase. The films were prepared by depositing ultra-thin alternating layers of Fe and Sb, which interdiffuse and after annealing crystallize to form the FeSb 3 structure. The tfPDF data show that the amorphous precursor phase consists of corner-sharing FeSb 6 octahedra with motifs highly resembling the local structure in crystalline FeSb 3. Analysis of the amorphous structure allows predicting whether the final crystalline product will form the FeSb 3 phase with or without excess Sb present. The study thus illustrates how analysis of the local structure in amorphous precursor films can help to understand crystallization processes of metastable phases and opens for a range of new local structure studies of thin films.« less

Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films

PubMed Central

Jensen, Kirsten M. Ø.; Blichfeld, Anders B.; Bauers, Sage R.; Wood, Suzannah R.; Dooryhée, Eric; Johnson, David C.; Iversen, Bo B.; Billinge, Simon J. L.

2015-01-01

By means of normal-incidence, high-flux and high-energy X-rays, total scattering data for pair distribution function (PDF) analysis have been obtained from thin films (tf), suitable for local structure analysis. By using amorphous substrates as support for the films, the standard Rapid Acquisition PDF setup can be applied and the scattering signal from the film can be isolated from the total scattering data through subtraction of an independently measured background signal. No angular corrections to the data are needed, as would be the case for grazing incidence measurements. The ‘tfPDF’ method is illustrated through studies of as-deposited (i.e. amorphous) and crystalline FeSb3 films, where the local structure analysis gives insight into the stabilization of the metastable skutterudite FeSb3 phase. The films were prepared by depositing ultra-thin alternating layers of Fe and Sb, which interdiffuse and after annealing crystallize to form the FeSb3 structure. The tfPDF data show that the amorphous precursor phase consists of corner-sharing FeSb6 octahedra with motifs highly resembling the local structure in crystalline FeSb3. Analysis of the amorphous structure allows the prediction of whether the final crystalline product will form the FeSb3 phase with or without excess Sb present. The study thus illustrates how analysis of the local structure in amorphous precursor films can help to understand crystallization processes of metastable phases and opens for a range of new local structure studies of thin films. PMID:26306190

How Bright is the Proton? A Precise Determination of the Photon Parton Distribution Function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Manohar, Aneesh; Nason, Paolo; Salam, Gavin P.

2016-12-09

It has become apparent in recent years that it is important, notably for a range of physics studies at the Large Hadron Collider, to have accurate knowledge on the distribution of photons in the proton. We show how the photon parton distribution function (PDF) can be determined in a model-independent manner, using electron-proton (ep) scattering data, in effect viewing the ep → e + X process as an electron scattering off the photon field of the proton. To this end, we consider an imaginary, beyond the Standard Model process with a flavor changing photon-lepton vertex. We write its cross sectionmore » in two ways: one in terms of proton structure functions, the other in terms of a photon distribution. Requiring their equivalence yields the photon distribution as an integral over proton structure functions. As a result of the good precision of ep data, we constrain the photon PDF at the level of 1%–2% over a wide range of momentum fractions.« less

How Bright is the Proton? A Precise Determination of the Photon Parton Distribution Function.

PubMed

Manohar, Aneesh; Nason, Paolo; Salam, Gavin P; Zanderighi, Giulia

2016-12-09

It has become apparent in recent years that it is important, notably for a range of physics studies at the Large Hadron Collider, to have accurate knowledge on the distribution of photons in the proton. We show how the photon parton distribution function (PDF) can be determined in a model-independent manner, using electron-proton (ep) scattering data, in effect viewing the ep→e+X process as an electron scattering off the photon field of the proton. To this end, we consider an imaginary, beyond the Standard Model process with a flavor changing photon-lepton vertex. We write its cross section in two ways: one in terms of proton structure functions, the other in terms of a photon distribution. Requiring their equivalence yields the photon distribution as an integral over proton structure functions. As a result of the good precision of ep data, we constrain the photon PDF at the level of 1%-2% over a wide range of momentum fractions.

Monte-Carlo simulation of OCT structural images of human skin using experimental B-scans and voxel based approach to optical properties distribution

NASA Astrophysics Data System (ADS)

Frolov, S. V.; Potlov, A. Yu.; Petrov, D. A.; Proskurin, S. G.

2017-03-01

A method of optical coherence tomography (OCT) structural images reconstruction using Monte Carlo simulations is described. Biological object is considered as a set of 3D elements that allow simulation of media, structure of which cannot be described analytically. Each voxel is characterized by its refractive index and anisotropy parameter, scattering and absorption coefficients. B-scans of the inner structure are used to reconstruct a simulated image instead of analytical representation of the boundary geometry. Henye-Greenstein scattering function, Beer-Lambert-Bouguer law and Fresnel equations are used for photon transport description. Efficiency of the described technique is checked by the comparison of the simulated and experimentally acquired A-scans.

Pretransitional diffuse neutron scattering in the mixed perovskite relaxor K1-xLixTaO3

NASA Astrophysics Data System (ADS)

Yong, Grace; Toulouse, Jean; Erwin, Ross; Shapiro, Stephen M.; Hennion, Bernard

2000-12-01

Several previous studies of K1-xLixTaO3 (KLT) have revealed the presence, above the structural transition, of polar nanoregions. Recently, these have been shown to play an essential role in the relaxor behavior of KLT. In order to characterize these regions, we have performed a neutron-scattering study of KLT crystals with different lithium concentrations, both above and below the critical concentration. This study reveals the existence of diffuse scattering that appears upon formation of these regions. The rodlike distribution of the diffuse scattering along cubic directions indicates that the regions form in the shape of discs in the various cubic planes. From the width of the diffuse scattering we extract values for a correlation length or size of the regions as a function of temperature. Finally, on the basis of the reciprocal lattice points around which the diffuse scattering is most intense, we conclude that the regions have tetragonal symmetry. The large increase in Bragg intensities at the first-order transition suggests that the polar regions freeze to form large structural domains and the transition is triggered by the percolation of strain fields through the crystals.

Light source distribution and scattering phase function influence light transport in diffuse multi-layered media

NASA Astrophysics Data System (ADS)

Vaudelle, Fabrice; L'Huillier, Jean-Pierre; Askoura, Mohamed Lamine

2017-06-01

Red and near-Infrared light is often used as a useful diagnostic and imaging probe for highly scattering media such as biological tissues, fruits and vegetables. Part of diffusively reflected light gives interesting information related to the tissue subsurface, whereas light recorded at further distances may probe deeper into the interrogated turbid tissues. However, modelling diffusive events occurring at short source-detector distances requires to consider both the distribution of the light sources and the scattering phase functions. In this report, a modified Monte Carlo model is used to compute light transport in curved and multi-layered tissue samples which are covered with a thin and highly diffusing tissue layer. Different light source distributions (ballistic, diffuse or Lambertian) are tested with specific scattering phase functions (modified or not modified Henyey-Greenstein, Gegenbauer and Mie) to compute the amount of backscattered and transmitted light in apple and human skin structures. Comparisons between simulation results and experiments carried out with a multispectral imaging setup confirm the soundness of the theoretical strategy and may explain the role of the skin on light transport in whole and half-cut apples. Other computational results show that a Lambertian source distribution combined with a Henyey-Greenstein phase function provides a higher photon density in the stratum corneum than in the upper dermis layer. Furthermore, it is also shown that the scattering phase function may affect the shape and the magnitude of the Bidirectional Reflectance Distribution (BRDF) exhibited at the skin surface.

Direct Observation of Insulin Association Dynamics with Time-Resolved X-ray Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rimmerman, Dolev; Leshchev, Denis; Hsu, Darren J.

Biological functions frequently require protein-protein interactions that involve secondary and tertiary structural perturbation. Here we study protein-protein dissociation and reassociation dynamics in insulin, a model system for protein oligomerization. Insulin dimer dissociation into monomers was induced by a nanosecond temperature-jump (T-jump) of ~8 °C in aqueous solution, and the resulting protein and solvent dynamics were tracked by time-resolved X-ray solution scattering (TRXSS) on time scales of 10 ns to 100 ms. The protein scattering signals revealed the formation of five distinguishable transient species during the association process that deviate from simple two state kinetics. Our results show that the combinationmore » of T-jump pump coupled to TRXSS probe allows for direct tracking of structural dynamics in nonphotoactive proteins.« less

Derivative expansion of wave function equivalent potentials

NASA Astrophysics Data System (ADS)

Sugiura, Takuya; Ishii, Noriyoshi; Oka, Makoto

2017-04-01

Properties of the wave function equivalent potentials introduced by the HAL QCD collaboration are studied in a nonrelativistic coupled-channel model. The derivative expansion is generalized, and then applied to the energy-independent and nonlocal potentials. The expansion coefficients are determined from analytic solutions to the Nambu-Bethe-Salpeter wave functions. The scattering phase shifts computed from these potentials are compared with the exact values to examine the convergence of the expansion. It is confirmed that the generalized derivative expansion converges in terms of the scattering phase shift rather than the functional structure of the non-local potentials. It is also found that the convergence can be improved by tuning either the choice of interpolating fields or expansion scale in the generalized derivative expansion.

Electron-phonon scattering rates in complex polar crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prange, M. P.; Campbell, L. W.; Kerisit, S.

2017-09-01

The thermalization of fast electrons by phonons is studied in CsI, NaI, SrI2, and YAP. This numerical study uses an improvement to a recently developed ab initio method based on a density functional perturbation theoretical description of the phonon modes that provides a way to go beyond widely used phonon models based on binary crystals. Improvements to this method are described, and scattering rates are presented and discussed. The results here treat polar and nonpolar scattering on equal footing and allow an assessment of the relative importance of the two types of scattering. The relative activity of the numerous phononmore » modes in materials with complicated structures is discussed, and a simple criterion for finding the modes that scatter strongly is presented.« less

Thomson scattering from a three-component plasma.

PubMed

Johnson, W R; Nilsen, J

2014-02-01

A model for a three-component plasma consisting of two distinct ionic species and electrons is developed and applied to study x-ray Thomson scattering. Ions of a specific type are assumed to be identical and are treated in the average-atom approximation. Given the plasma temperature and density, the model predicts mass densities, effective ionic charges, and cell volumes for each ionic type, together with the plasma chemical potential and free-electron density. Additionally, the average-atom treatment of individual ions provides a quantum-mechanical description of bound and continuum electrons. The model is used to obtain parameters needed to determine the dynamic structure factors for x-ray Thomson scattering from a three-component plasma. The contribution from inelastic scattering by free electrons is evaluated in the random-phase approximation. The contribution from inelastic scattering by bound electrons is evaluated using the bound-state and scattering wave functions obtained from the average-atom calculations. Finally, the partial static structure factors for elastic scattering by ions are evaluated using a two-component version of the Ornstein-Zernike equations with hypernetted chain closure, in which electron-ion interactions are accounted for using screened ion-ion interaction potentials. The model is used to predict the x-ray Thomson scattering spectrum from a CH plasma and the resulting spectrum is compared with experimental results obtained by Feltcher et al. [Phys. Plasmas 20, 056316 (2013)].

Investigating the Defect Structures in Transparent Conducting Oxides Using X-ray and Neutron Scattering Techniques

PubMed Central

González, Gabriela B.

2012-01-01

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). PMID:28817010

Prolongation structures of nonlinear evolution equations

NASA Technical Reports Server (NTRS)

Wahlquist, H. D.; Estabrook, F. B.

1975-01-01

A technique is developed for systematically deriving a 'prolongation structure' - a set of interrelated potentials and pseudopotentials - for nonlinear partial differential equations in two independent variables. When this is applied to the Korteweg-de Vries equation, a new infinite set of conserved quantities is obtained. Known solution techniques are shown to result from the discovery of such a structure: related partial differential equations for the potential functions, linear 'inverse scattering' equations for auxiliary functions, Backlund transformations. Generalizations of these techniques will result from the use of irreducible matrix representations of the prolongation structure.

Far-infrared BRDFs and reflectance spectra of candidate SOFIA telescope, cavity, and focal-plane instrument surfaces

NASA Astrophysics Data System (ADS)

Meyer, Allan W.; Smith, Sheldon M.; Koerber, Christopher T.

2000-06-01

The far-infrared reflectance and scattering properties of telescope surfaces, surrounding cavity walls, and surfaces within focal-plane instruments can be significant contributors to background noise. Radiation from sources well off-axis, such as the earth, moon or aircraft engines may be multiply scattered by the cavity walls and/or surface facets of a complex telescope structure. The Non-Specular Reflectometer at NASA Ames Research Center was reactivated and upgraded, and used to measure reflectance and Bi- directional Reflectance Distribution Functions for samples of planned telescope system structural materials and associated surface treatments.

Scattering matrix of arbitrary tight-binding Hamiltonians

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramírez, C., E-mail: carlos@ciencias.unam.mx; Medina-Amayo, L.A.

2017-03-15

A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kinds of fundamental structures is given, which can be used to obtain the SM of bigger systems iteratively. Also, a procedure to obtain the SM of layer-composed periodic leads is described. This method allows renormalization approaches, which permits computations over macroscopic length systems without introducing additional approximations. Finally, the transmission coefficient of a ring-shaped multiterminal system and the transmission function of a square-lattice nanoribbon with a reduced width region are calculated.

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

DOE PAGES

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.; ...

2017-04-06

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible targetmore » inhomogeneities on x-ray scattering spectra.« less

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible targetmore » inhomogeneities on x-ray scattering spectra.« less

Total scattering and pair distribution function analysis in modelling disorder in PZN (PbZn1/3Nb2/3O3)

PubMed Central

Whitfield, Ross E.; Goossens, Darren J.; Welberry, T. Richard

2016-01-01

The ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn1/3Nb2/3O3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN. The PDF was shown to be sensitive to many effects not apparent in the average crystal structure, including variations in the B-site—O separation distances and the fact that 〈110〉 Pb2+ displacements are most likely. A qualitative comparison between SCDS and the PDF shows that some features apparent in SCDS were not apparent in the PDF. These tended to pertain to short-range correlations in the structure, rather than to interatomic separations. For example, in SCDS the short-range alternation of the B-site cations was quite apparent in diffuse scattering at (½ ½ ½), whereas it was not apparent in the PDF. PMID:26870378

Simple systematization of vibrational excitation cross-section calculations for resonant electron-molecule scattering in the boomerang and impulse models.

PubMed

Sarma, Manabendra; Adhikari, S; Mishra, Manoj K

2007-01-28

Vibrational excitation (nu(f)<--nu(i)) cross-sections sigma(nu(f)<--nu(i) )(E) in resonant e-N(2) and e-H(2) scattering are calculated from transition matrix elements T(nu(f),nu(i) )(E) obtained using Fourier transform of the cross correlation function , where psi(nu(i))(R,t) approximately =e(-iH(A(2))-(R)t/h phi(nu(i))(R) with time evolution under the influence of the resonance anionic Hamiltonian H(A(2) (-))(A(2) (-)=N(2)(-)/H(2) (-)) implemented using Lanczos and fast Fourier transforms. The target (A(2)) vibrational eigenfunctions phi(nu(i))(R) and phi(nu(f))(R) are calculated using Fourier grid Hamiltonian method applied to potential energy (PE) curves of the neutral target. Application of this simple systematization to calculate vibrational structure in e-N(2) and e-H(2) scattering cross-sections provides mechanistic insights into features underlying presence/absence of structure in e-N(2) and e-H(2) scattering cross-sections. The results obtained with approximate PE curves are in reasonable agreement with experimental/calculated cross-section profiles, and cross correlation functions provide a simple demarcation between the boomerang and impulse models.

Novel QCD Phenomenology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brodsky, Stanley J.; /SLAC /Southern Denmark U., CP3-Origins

2011-08-12

I review a number of topics where conventional wisdom in hadron physics has been challenged. For example, hadrons can be produced at large transverse momentum directly within a hard higher-twist QCD subprocess, rather than from jet fragmentation. Such 'direct' processes can explain the deviations from perturbative QCD predictions in measurements of inclusive hadron cross sections at fixed x{sub T} = 2p{sub T}/{radical}s, as well as the 'baryon anomaly', the anomalously large proton-to-pion ratio seen in high centrality heavy ion collisions. Initial-state and final-state interactions of the struck quark, the soft-gluon rescattering associated with its Wilson line, lead to Bjorken-scaling single-spinmore » asymmetries, diffractive deep inelastic scattering, the breakdown of the Lam-Tung relation in Drell-Yan reactions, as well as nuclear shadowing and antishadowing. The Gribov-Glauber theory predicts that antishadowing of nuclear structure functions is not universal, but instead depends on the flavor quantum numbers of each quark and antiquark, thus explaining the anomalous nuclear dependence measured in deep-inelastic neutrino scattering. Since shadowing and antishadowing arise from the physics of leading-twist diffractive deep inelastic scattering, one cannot attribute such phenomena to the structure of the nucleus itself. It is thus important to distinguish 'static' structure functions, the probability distributions computed from the square of the target light-front wavefunctions, versus 'dynamical' structure functions which include the effects of the final-state rescattering of the struck quark. The importance of the J = 0 photon-quark QCD contact interaction in deeply virtual Compton scattering is also emphasized. The scheme-independent BLM method for setting the renormalization scale is discussed. Eliminating the renormalization scale ambiguity greatly improves the precision of QCD predictions and increases the sensitivity of searches for new physics at the LHC. Other novel features of QCD are discussed, including the consequences of confinement for quark and gluon condensates.« less

Structure of Dimeric and Tetrameric Complexes of the BAR Domain Protein PICK1 Determined by Small-Angle X-Ray Scattering.

PubMed

Karlsen, Morten L; Thorsen, Thor S; Johner, Niklaus; Ammendrup-Johnsen, Ina; Erlendsson, Simon; Tian, Xinsheng; Simonsen, Jens B; Høiberg-Nielsen, Rasmus; Christensen, Nikolaj M; Khelashvili, George; Streicher, Werner; Teilum, Kaare; Vestergaard, Bente; Weinstein, Harel; Gether, Ulrik; Arleth, Lise; Madsen, Kenneth L

2015-07-07

PICK1 is a neuronal scaffolding protein containing a PDZ domain and an auto-inhibited BAR domain. BAR domains are membrane-sculpting protein modules generating membrane curvature and promoting membrane fission. Previous data suggest that BAR domains are organized in lattice-like arrangements when stabilizing membranes but little is known about structural organization of BAR domains in solution. Through a small-angle X-ray scattering (SAXS) analysis, we determine the structure of dimeric and tetrameric complexes of PICK1 in solution. SAXS and biochemical data reveal a strong propensity of PICK1 to form higher-order structures, and SAXS analysis suggests an offset, parallel mode of BAR-BAR oligomerization. Furthermore, unlike accessory domains in other BAR domain proteins, the positioning of the PDZ domains is flexible, enabling PICK1 to perform long-range, dynamic scaffolding of membrane-associated proteins. Together with functional data, these structural findings are compatible with a model in which oligomerization governs auto-inhibition of BAR domain function. Copyright © 2015 Elsevier Ltd. All rights reserved.

Sum rules across the unpolarized Compton processes involving generalized polarizabilities and moments of nucleon structure functions

NASA Astrophysics Data System (ADS)

Lensky, Vadim; Hagelstein, Franziska; Pascalutsa, Vladimir; Vanderhaeghen, Marc

2018-04-01

We derive two new sum rules for the unpolarized doubly virtual Compton scattering process on a nucleon, which establish novel low-Q2 relations involving the nucleon's generalized polarizabilities and moments of the nucleon's unpolarized structure functions F1(x ,Q2) and F2(x ,Q2). These relations facilitate the determination of some structure constants which can only be accessed in off-forward doubly virtual Compton scattering, not experimentally accessible at present. We perform an empirical determination for the proton and compare our results with a next-to-leading-order chiral perturbation theory prediction. We also show how these relations may be useful for a model-independent determination of the low-Q2 subtraction function in the Compton amplitude, which enters the two-photon-exchange contribution to the Lamb shift of (muonic) hydrogen. An explicit calculation of the Δ (1232 )-resonance contribution to the muonic-hydrogen 2 P -2 S Lamb shift yields -1 ±1 μ eV , confirming the previously conjectured smallness of this effect.

Measurements of the nucleon structure function in the range 0.002 < x < 0.17 and 00.2 < Q2 < 8 GeV2 in deuterium, carbon and calcium

NASA Astrophysics Data System (ADS)

European Muon Collaboration; Arneodo, M.; Arvidson, A.; Aubert, J. J.; Badelek, B.; Beaufays, J.; Bee, C. P.; Benchouk, C.; Berghoff, G.; Bird, I. G.; Blum, D.; Böhm, E.; de Bouard, X.; Brasse, F. W.; Braun, H.; Broll, C.; Brown, S. C.; Brück, H.; Calén, H.; Chima, J. S.; Ciborowski, J.; Clifft, R.; Coignet, G.; Combley, F.; Coughlan, J.; d'Agostini, G.; Dahlgren, S.; Derado, I.; Dreyer, T.; Drees, J.; Düren, M.; Eckardt, V.; Edwards, A.; Edwards, M.; Ernst, T.; Eszes, G.; Favier, J.; Ferrero, M. I.; Figiel, J.; Flauger, W.; Foster, J.; Gabathuler, E.; Gajewski, J.; Gamet, R.; Geddes, N.; Grafström, P.; Gustafsson, L.; Haas, J.; Hagberg, E.; Hasert, F. J.; Hayman, P.; Heusse, P.; Jaffre, M.; Jacholkowska, A.; Janata, F.; Jancso, G.; Johnson, A. S.; Kabuss, E. M.; Kellner, G.; Krüger, A.; Krüger, J.; Kullander, S.; Landgraf, U.; Lanske, D.; Loken, J.; Long, K.; Maire, M.; Malecki, P.; Manz, A.; Maselli, S.; Mohr, W.; Montanet, F.; Montgomery, H. E.; Nagy, E.; Nassalski, J.; Norton, P. R.; Oakham, F. G.; Osborne, A. M.; Pascaud, C.; Pawlik, B.; Payre, P.; Peroni, C.; Peschel, H.; Pessard, H.; Pettingale, J.; Pietrzyk, B.; Poensgen, B.; Pötsch, M.; Renton, P.; Ribarics, P.; Rith, K.; Rondio, E.; Sandacz, A.; Scheer, M.; Schlagböhmer, A.; Schiemann, H.; Schmitz, N.; Schneegans, M.; Scholz, M.; Schouten, M.; Schröder, T.; Schultze, K.; Sloan, T.; Stier, H. E.; Studt, M.; Taylor, G. N.; Thenard, J. M.; Thompson, J. C.; de la Torre, A.; Toth, J.; Urban, L.; Urban, L.; Wallucks, W.; Whalley, M.; Wheeler, S.; Williams, W. S. C.; Wimpenny, S. J.; Windmolders, R.; Wolf, G.

1990-03-01

Small angle scattering of 280 GeV positive muons by deuterium, carbon and calcium has been measured at scattering angles down to 2 mrad. The nucleon structure function F2 extracted from deuterium does not show a significant x dependence in the measured range of Q2 and its Q2 dependence is linear in logQ2. For calcium, a depletion of F2 is observed at low x by 30% as compared with the values at x = 0.1 where F2(Ca) and F2 (D) are not significantly different. This depletion is attributed to shadowing. The carbon structure function exhibits a similar, but less pronounced, x dependence. Such behaviour is observed to be independent of Q2. The data are consistent with those obtained from other charged lepton experiments both at similar and higher values of x and Q2 and considerably extend the range of the measurements down to the low values of x to be measured in forthcoming experiments at HERA.

Subband Quantum Scattering Times for Algaas/GaAs Obtained Using Digital Filtering

NASA Technical Reports Server (NTRS)

Mena, R. A.; Schacham, S. E.; Haughland, E. J.; Alterovitz, S. A.; Bibyk, S. B.; Ringel, S. A.

1995-01-01

In this study we investigate both the transport and quantum scattering times as a function of the carrier concentration for a modulation doped Al(0.3)Ga(0.7)As/GaAs structure. Carriers in the well are generated as a result of the persistent photoconductivity effect. When more than one subband becomes populated, digital filtering is used to separate the components for each of the excited subbands. We find that the quantum scattering time for the ground subband increases initially as the carrier concentration is increased. However, once the second subband becomes populated, the ground subband scattering time begins to decrease. The quantum scattering time for the excited subband is also observed to decrease as the concentration is increased. From the ratio of the transport and quantum scattering times, it is seen that the transport in the well becomes more isotropic also as the concentration is increased.

Measurement of the Parity-Violating Asymmetries in Electron-Deuteron Scattering in the Nucleon Resonance Region

DOE PAGES

Wang, Diancheng; Pan, Kai; Subedi, Ramesh R.; ...

2013-08-22

We report on parity-violating asymmetries in the nucleon resonance region measured using 5 - 6 GeV longitudinally polarized electrons scattering off an unpolarized deuterium target. These results are the first parity-violating asymmetry data in the resonance region beyond the Δ(1232), and provide a verification of quark-hadron duality in the nucleon electroweak γ Z interference structure functions at the (10-15)% level. The results are of particular interest to models relevant for calculating the γ Z box-diagram corrections to elastic parity-violating electron scattering measurements.

Ab initio method for calculating total cross sections

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Schneider, B. I.; Temkin, A.

1993-01-01

A method for calculating total cross sections without formally including nonelastic channels is presented. The idea is to use a one channel T-matrix variational principle with a complex correlation function. The derived T matrix is therefore not unitary. Elastic scattering is calculated from T-parallel-squared, but total scattering is derived from the imaginary part of T using the optical theorem. The method is applied to the spherically symmetric model of electron-hydrogen scattering. No spurious structure arises; results for sigma(el) and sigma(total) are in excellent agreement with calculations of Callaway and Oza (1984). The method has wide potential applicability.

The determination of the in situ structure by nuclear spin contrast variation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stuhrmann, H.B.; Nierhaus, K.H.

1994-12-31

Polarized neutron scattering from polarized nuclear spins in hydrogenous substances opens a new way of contrast variation. The enhanced contrast due to proton spin polarization was used for the in situ structure determination of tRNA of the functional complex of the E.coli ribosome.

3D reconstruction of carbon nanotube networks from neutron scattering experiments

DOE PAGES

Mahdavi, Mostafa; Baniassadi, Majid; Baghani, Mostafa; ...

2015-09-03

Structure reconstruction from statistical descriptors, such as scattering data obtained using x-rays or neutrons, is essential in understanding various properties of nanocomposites. Scattering based reconstruction can provide a realistic model, over various length scales, that can be used for numerical simulations. In this study, 3D reconstruction of a highly loaded carbon nanotube (CNT)-conducting polymer system based on small and ultra-small angle neutron scattering (SANS and USANS, respectively) data was performed. These light-weight and flexible materials have recently shown great promise for high-performance thermoelectric energy conversion, and their further improvement requires a thorough understanding of their structure-property relationships. The first stepmore » in achieving such understanding is to generate models that contain the hierarchy of CNT networks over nano and micron scales. The studied system is a single walled carbon nanotube (SWCNT)/poly (3,4-ethylenedioxythiophene): poly (styrene sulfonate) (PEDOT: PSS). SANS and USANS patterns of the different samples containing 10, 30, and 50 wt% SWCNTs were measured. These curves were then utilized to calculate statistical two-point correlation functions of the nanostructure. These functions along with the geometrical information extracted from SANS data and scanning electron microscopy images were used to reconstruct a representative volume element (RVE) nanostructure. Generated RVEs can be used for simulations of various mechanical and physical properties. This work, therefore, introduces a framework for the reconstruction of 3D RVEs of high volume faction nanocomposites containing high aspect ratio fillers from scattering experiments.« less

3D reconstruction of carbon nanotube networks from neutron scattering experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mahdavi, Mostafa; Baniassadi, Majid; Baghani, Mostafa

Structure reconstruction from statistical descriptors, such as scattering data obtained using x-rays or neutrons, is essential in understanding various properties of nanocomposites. Scattering based reconstruction can provide a realistic model, over various length scales, that can be used for numerical simulations. In this study, 3D reconstruction of a highly loaded carbon nanotube (CNT)-conducting polymer system based on small and ultra-small angle neutron scattering (SANS and USANS, respectively) data was performed. These light-weight and flexible materials have recently shown great promise for high-performance thermoelectric energy conversion, and their further improvement requires a thorough understanding of their structure-property relationships. The first stepmore » in achieving such understanding is to generate models that contain the hierarchy of CNT networks over nano and micron scales. The studied system is a single walled carbon nanotube (SWCNT)/poly (3,4-ethylenedioxythiophene): poly (styrene sulfonate) (PEDOT: PSS). SANS and USANS patterns of the different samples containing 10, 30, and 50 wt% SWCNTs were measured. These curves were then utilized to calculate statistical two-point correlation functions of the nanostructure. These functions along with the geometrical information extracted from SANS data and scanning electron microscopy images were used to reconstruct a representative volume element (RVE) nanostructure. Generated RVEs can be used for simulations of various mechanical and physical properties. This work, therefore, introduces a framework for the reconstruction of 3D RVEs of high volume faction nanocomposites containing high aspect ratio fillers from scattering experiments.« less

Multi-Mode 3D Kirchhoff Migration of Receiver Functions at Continental Scale With Applications to USArray

NASA Astrophysics Data System (ADS)

Millet, F.; Bodin, T.; Rondenay, S.

2017-12-01

The teleseismic scattered seismic wavefield contains valuable information about heterogeneities and discontinuities inside the Earth. By using fast Receiver Function (RF) migration techniques such as classic Common Conversion Point (CCP) stacks, one can easily interpret structural features down to a few hundred kilometers in the mantle. However, strong simplifying 1D assumptions limit the scope of these methods to structures that are relatively planar and sub-horizontal at local-to-regional scales, such as the Lithosphere-Asthenosphere Boundary and the Mantle Transition Zone discontinuities. Other more robust 2D and 2.5D methods rely on fewer assumptions but require considerable, sometime prohibitive, computation time. Following the ideas of Cheng (2017), we have implemented a simple fully 3D Prestack Kirchhoff RF migration scheme which uses the FM3D fast Eikonal solver to compute travel times and scattering angles. The method accounts for 3D elastic point scattering and includes free surface multiples, resulting in enhanced images of laterally varying dipping structures, such as subducted slabs. The method is tested for subduction structures using 2.5D synthetics generated with Raysum and 3D synthetics generated with specfem3D. Results show that dip angles, depths and lateral variations can be recovered almost perfectly. The approach is ideally suited for applications to dense regional datasets, including those collected across the Cascadia and Alaska subduction zones by USArray.

Ab initio phonon point defect scattering and thermal transport in graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polanco, Carlos A.; Lindsay, Lucas R.

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Ab initio phonon point defect scattering and thermal transport in graphene

DOE PAGES

Polanco, Carlos A.; Lindsay, Lucas R.

2018-01-04

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

LED lamp or bulb with remote phosphor and diffuser configuration with enhanced scattering properties

DOEpatents

Tong, Tao; Le Toquin, Ronan; Keller, Bernd; Tarsa, Eric; Youmans, Mark; Lowes, Theodore; Medendorp, Jr., Nicholas W; Van De Ven, Antony; Negley, Gerald

2014-11-11

An LED lamp or bulb is disclosed that comprises a light source, a heat sink structure and an optical cavity. The optical cavity comprises a phosphor carrier having a conversions material and arranged over an opening to the cavity. The phosphor carrier comprises a thermally conductive transparent material and is thermally coupled to the heat sink structure. An LED based light source is mounted in the optical cavity remote to the phosphor carrier with light from the light source passing through the phosphor carrier. A diffuser dome is included that is mounted over the optical cavity, with light from the optical cavity passing through the diffuser dome. The properties of the diffuser, such as geometry, scattering properties of the scattering layer, surface roughness or smoothness, and spatial distribution of the scattering layer properties may be used to control various lamp properties such as color uniformity and light intensity distribution as a function of viewing angle.

Low-Energy Elastic Electron Scattering by Atomic Oxygen

NASA Technical Reports Server (NTRS)

Zatsarinny O.; Bartschat, K.; Tayal, S. S.

2006-01-01

The B-spline R-matrix method is employed to investigate the low-energy elastic electron scattering by atomic oxygen. Flexible non-orthogonal sets of radial functions are used to construct the target description and to represent the scattering functions. A detailed investigation regarding the dependence of the predicted partial and total cross sections on the scattering model and the accuracy of the target description is presented. The predicted angle-integrated elastic cross sections are in good agreement with experiment, whereas significant discrepancies are found in the angle-differential elastic cross sections near the forward direction. .The near-threshold results are found to strongly depend on the treatment of inner-core short-range correlation effects in the target description, as well as on a proper account of the target polarizability. A sharp increase in the elastic cross sections below 1 eV found in some earlier calculations is judged to be an artifact of an unbalanced description of correlation in the N-electron target structure and the (N+l)-electron-collision problems.

Dielectric Metasurface Optics: A New Platform for Compact Optical Sensing

NASA Astrophysics Data System (ADS)

Colburn, Shane

Metasurfaces, the 2D analogue of bulk metamaterials, show incredible promise for achieving nanoscale optical components that could support the growing infrastructure for the Internet of Things (IoT) and future sensing technologies. Consisting of quasiperiodic arrays of subwavelength scattering elements, metasurfaces apply spatial transfer functions to incident wavefronts, abruptly altering properties of light over a wavelength-scale thickness. By appropriately patterning scatterers on the structure, arbitrary functions can be implemented up to the limitations on the scattering properties of the particular elements. This thesis details theoretical work and simulations on the design of scattering elements with advanced capabilities for dielectric metasurfaces, showing polarization-multiplexed operation in the visible regime, multiwavelength capability in the visible regime along with a general methodology for eliminating chromatic aberrations at discrete wavelengths, and compact and tunable elements for 1550 nm operation inspired by an asymmetric Fabry-Perot cavity. These advancements enhance the capabilities of metasurfaces in the visible regime and help move toward the goal of achieving reconfigurable metasurfaces for compact and efficient optical sensors.

Evaluation of scattered light distributions of cw-transillumination for functional diagnostic of rheumatic disorders in interphalangeal joints

NASA Astrophysics Data System (ADS)

Prapavat, Viravuth; Schuetz, Rijk; Runge, Wolfram; Beuthan, Juergen; Mueller, Gerhard J.

1995-12-01

This paper presents in-vitro-studies using the scattered intensity distribution obtained by cw- transillumination to examine the condition of rheumatic disorders of interphalangeal joints. Inflammation of joints, due to rheumatic diseases, leads to changes in the synovial membrane, synovia composition and content, and anatomic geometrical variations. Measurements have shown that these rheumatic induced inflammation processes result in a variation in optical properties of joint systems. With a scanning system the interphalangeal joint is transilluminated with diode lasers (670 nm, 905 nm) perpendicular to the joint cavity. The detection of the entire distribution of the transmitted radiation intensity was performed with a CCD camera. As a function of the structure and optical properties of the transilluminated volume we achieved distributions of scattered radiation which show characteristic variations in intensity and shape. Using signal and image processing procedures we evaluated the measured scattered distributions regarding their information weight, shape and scale features. Mathematical methods were used to find classification criteria to determine variations of the joint condition.

Improving packaged food quality and safety. Part 1: synchrotron X-ray analysis.

PubMed

López-Rubio, A; Hernandez-Muñoz, P; Catala, R; Gavara, R; Lagarón, J M

2005-10-01

The objective was to demonstrate, as an example of an application, the potential of synchrotron X-ray analysis to detect morphological alterations that can occur in barrier packaging materials and structures. These changes can affect the packaging barrier characteristics when conventional food preservation treatments are applied to packaged food. The paper presents the results of a number of experiments where time-resolved combined wide-angle X-ray scattering and small-angle X-ray scattering analysis as a function of temperature and humidity were applied to ethylene-vinyl alcohol co-polymers (EVOH), polypropylene (PP)/EVOH/PP structures, aliphatic polyketone terpolymer (PK) and amorphous polyamide (aPA) materials. A comparison between conventional retorting and high-pressure processing treatments in terms of morphologic alterations are also presented for EVOH. The impact of retorting on the EVOH structure contrasts with the good behaviour of the PK during this treatment and with that of aPA. However, no significant structural changes were observed by wide-angle X-ray scattering in the EVOH structures after high-pressure processing treatment. These structural observations have also been correlated with oxygen permeability measurements that are of importance when guaranteeing the intended levels of safety and quality of packaged food.

Studies of cosmic plasma using radioastron VLBI observations of giant pulses of the pulsar B0531+21

NASA Astrophysics Data System (ADS)

Rudnitskii, A. G.; Karuppusamy, R.; Popov, M. V.; Soglasnov, V. A.

2016-02-01

The structure of the interstellar plasma in the direction of the pulsar in the Crab Nebula is studied using several sets of space-VLBI observations obtained with networks of ground telescopes and the RadioAstron space antenna at 18 and 92 cm. Six observing sessions spanning two years are analyzed. Giant pulses are used to probe the cosmic plasma, making it possible to measure the scattering parameters without averaging. More than 4000 giant pulses were detected. The interferometer responses (visibility functions) on ground and ground-space baselines are analyzed. On the ground baselines, the visibility function as a function of delay is dominated by a narrow feature at zero delay with a width of δ τ ~ 1/B, where B is the receiver bandwidth. This is typical for compact continuum sources. On the ground-space baselines, the visibility function contains a set of features superposed on each other and distributed within a certain interval of delays, which we identify with the scattering time for the interfering rays τ. The amplitude of the visibility function on ground baselines falls with increasing baseline; the scattering disk is partially resolved at 18 cmand fully resolved at 92 cm. Estimates of the scattering angle ? give 0.5-1.3mas at 18 cm and 14.0 mas at 92 cm. The measured values of ? and τ are compared to estimate the distance from the source to the effective scattering screen, which is found at various epochs to be located at distances from 0.33 to 0.96 of the distance from the observer to the pulsar, about 2 kpc. The screen is close to the Crab Nebula at epochs of strong scattering, confirming that scattering on inhomogeneities in the plasma in the vicinity of the nebula itself dominates at these epochs.

Structure of guar in solutions of H{sub 2}O and D{sub 2}O: An ultra-small-angle light-scattering study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gittings, M.R.; Cipelletti, L.; Trappe, V.

2000-05-11

The authors examine the structure of guar as a function of concentration in both H{sub 2}O and D{sub 2}O using several different scattering techniques. The range of scattering vectors spans 5 decades (143 cm{sup {minus}1} < q < 10.3 x 10{sup 6} cm{sup {minus}1}), providing insight into the supramolecular and local organization of the chains. This allows direct characterization of the large-scale aggregate structure of the guar, which can be on the order of 100 {micro}m. The aggregates are most likely loosely interconnected with single chains and other aggregates, and the structure and organization are critical in determining solution viscoelasticmore » properties. The solubility is poorer in D{sub 2}O as evidenced by larger aggregates, higher scattering intensities, a slightly higher fractal dimension, and a sublinear concentration dependence of the intensity. Aggregates were found in dilute neutral guar solutions as well as in cationic guar solutions (in H{sub 2}O), whether screened or unscreened. The presence of aggregates at all concentrations for neutral and charged guar indicates the difficulty in determining a molecular weight of the guar molecule.« less

Nonuniformity in natural rubber as revealed by small-angle neutron scattering, small-angle X-ray scattering, and atomic force microscopy.

PubMed

Karino, Takeshi; Ikeda, Yuko; Yasuda, Yoritaka; Kohjiya, Shinzo; Shibayama, Mitsuhiro

2007-02-01

The microscopic structures of natural rubber (NR) and deproteinized NR (DPNR) were investigated by means of small-angle neutron scattering (SANS), small-angle X-ray scattering (SAXS), and atomic force microscopy (AFM). They were compared to those of isoprene rubber (IR), which is a synthetic analogue of NR in terms of chemical structure without any non-rubber components like proteins. Comparisons of the structure and mechanical properties of NR, DPNR, and IR lead to the following conclusions. (i) The well-known facts, for example, the outstanding green strength of NR and strain-induced crystallization, are due not much to the presence of proteins but to other components such as the presence of phospholipids and/or the higher stereoregularity of NR. It also became clear the naturally residing proteins accelerate the upturn of stress at low strain. The protein phases work as cross-linking sites and reinforcing fillers in the rubbery matrix. (ii) The microscopic structures of NR were successfully reproduced by SANS intensity functions consisting of squared-Lorentz and Lorentz functions, indicating the presence of inhomogeneities in bulk and thermal concentration fluctuations in swollen state, respectively. On the other hand, IR rubbers were homogeneous in bulk. (iii) The inhomogeneities in NR are assigned to protein aggregates of the order of 200 A or larger. Although these aggregates are larger in size as well as in volume fraction than those of cross-link inhomogeneities introduced by cross-linking, they are removed by deproteinization. (iv) Swelling of both NR and IR networks introduces gel-like concentration fluctuations whose mesh size is of the order of 20 A.

LSMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eisenbach, Markus; Li, Ying Wai; Liu, Xianglin

2017-12-01

LSMS is a first principles, Density Functional theory based, electronic structure code targeted mainly at materials applications. LSMS calculates the local spin density approximation to the diagonal part of the electron Green's function. The electron/spin density and energy are easily determined once the Green's function is known. Linear scaling with system size is achieved in the LSMS by using several unique properties of the real space multiple scattering approach to the Green's function.

Light scattering Q-space analysis of irregularly shaped particles

NASA Astrophysics Data System (ADS)

Heinson, Yuli W.; Maughan, Justin B.; Heinson, William R.; Chakrabarti, Amitabha; Sorensen, Christopher M.

2016-01-01

We report Q-space analysis of light scattering phase function data for irregularly shaped dust particles and of theoretical model output to describe them. This analysis involves plotting the scattered intensity versus the magnitude of the scattering wave vector q = (4π/λ)sin(θ/2), where λ is the optical wavelength and θ is the scattering angle, on a double-logarithmic plot. In q-space all the particle shapes studied display a scattering pattern which includes a q-independent forward scattering regime; a crossover, Guinier regime when q is near the inverse size; a power law regime; and an enhanced backscattering regime. Power law exponents show a quasi-universal functionality with the internal coupling parameter ρ'. The absolute value of the exponents start from 4 when ρ' < 1, the diffraction limit, and decreases as ρ' increases until a constant 1.75 ± 0.25 when ρ' ≳ 10. The diffraction limit exponent implies that despite their irregular structures, all the particles studied have mass and surface scaling dimensions of Dm = 3 and Ds = 2, respectively. This is different from fractal aggregates that have a power law equal to the fractal dimension Df because Df = Dm = Ds < 3. Spheres have Dm = 3 and Ds = 2 but do not show a single power law nor the same functionality with ρ'. The results presented here imply that Q-space analysis can differentiate between spheres and these two types of irregularly shaped particles. Furthermore, they are applicable to analysis of the contribution of aerosol radiative forcing to climate change and of aerosol remote sensing data.

Switching from visibility to invisibility via Fano resonances: theory and experiment.

PubMed

Rybin, Mikhail V; Filonov, Dmitry S; Belov, Pavel A; Kivshar, Yuri S; Limonov, Mikhail F

2015-03-05

Subwavelength structures demonstrate many unusual optical properties which can be employed for engineering of a new generation of functional metadevices, as well as controlled scattering of light and invisibility cloaking. Here we demonstrate that the suppression of light scattering for any direction of observation can be achieved for a uniform dielectric object with high refractive index, in a sharp contrast to the cloaking with multilayered plasmonic structures suggested previously. Our finding is based on the novel physics of cascades of Fano resonances observed in the Mie scattering from a homogeneous dielectric rod. We observe this effect experimentally at microwaves by employing high temperature-dependent dielectric permittivity of a glass cylinder with heated water. Our results open a new avenue in analyzing the optical response of high-index dielectric nanoparticles and the physics of cloaking.

Switching from Visibility to Invisibility via Fano Resonances: Theory and Experiment

PubMed Central

Rybin, Mikhail V.; Filonov, Dmitry S.; Belov, Pavel A.; Kivshar, Yuri S.; Limonov, Mikhail F.

2015-01-01

Subwavelength structures demonstrate many unusual optical properties which can be employed for engineering of a new generation of functional metadevices, as well as controlled scattering of light and invisibility cloaking. Here we demonstrate that the suppression of light scattering for any direction of observation can be achieved for a uniform dielectric object with high refractive index, in a sharp contrast to the cloaking with multilayered plasmonic structures suggested previously. Our finding is based on the novel physics of cascades of Fano resonances observed in the Mie scattering from a homogeneous dielectric rod. We observe this effect experimentally at microwaves by employing high temperature-dependent dielectric permittivity of a glass cylinder with heated water. Our results open a new avenue in analyzing the optical response of high-index dielectric nanoparticles and the physics of cloaking. PMID:25739324

Probing the Complex Architecture of Multimodular Carbohydrate-Active Enzymes Using a Combination of Small Angle X-Ray Scattering and X-Ray Crystallography.

PubMed

Czjzek, Mirjam; Ficko-Blean, Elizabeth

2017-01-01

The various modules in multimodular carbohydrate-active enzymes (CAZymes) may function in catalysis, carbohydrate binding, protein-protein interactions or as linkers. Here, we describe how combining the biophysical techniques of Small Angle X-ray Scattering (SAXS) and macromolecular X-ray crystallography (XRC) provides a powerful tool for examination into questions related to overall structural organization of ultra multimodular CAZymes.

Bidirectional reflectance distribution function of the Infrared Astronomical Satellite solar-shield material

NASA Technical Reports Server (NTRS)

Hubbs, J. E.; Nofziger, M. J.; Bartell, F. O.; Wolfe, W. L.; Brooks, L. D.

1982-01-01

The Infrared Astronomical Satellite (IRAS) telescope has an outer shield on it which is used to reduce the amount of thermal radiation that enters the telescope. The shield forms the first part of the baffle structure which reduces the photon incidence on the focal plane. It was, therefore, necessary to model this structure for scattering, and a required input for such modeling is the scattering characteristic of this surface. Attention is given to the measurement of the bidirectional reflectance distribution function (BRDF), the reflected radiance divided by the incident irradiance at 10.6 micrometers, 118 micrometers, and at several angles of incidence. Visual observation of the gold sample shows that there are striations which line up in a single direction. The data were, therefore, taken with the sample oriented in each of two directions.

The Fast Multipole Method and Fourier Convolution for the Solution of Acoustic Scattering on Regular Volumetric Grids

PubMed Central

Hesford, Andrew J.; Waag, Robert C.

2010-01-01

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased. PMID:20835366

The fast multipole method and Fourier convolution for the solution of acoustic scattering on regular volumetric grids

NASA Astrophysics Data System (ADS)

Hesford, Andrew J.; Waag, Robert C.

2010-10-01

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.

The Fast Multipole Method and Fourier Convolution for the Solution of Acoustic Scattering on Regular Volumetric Grids.

PubMed

Hesford, Andrew J; Waag, Robert C

2010-10-20

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.

Memory sparing, fast scattering formalism for rigorous diffraction modeling

NASA Astrophysics Data System (ADS)

Iff, W.; Kämpfe, T.; Jourlin, Y.; Tishchenko, A. V.

2017-07-01

The basics and algorithmic steps of a novel scattering formalism suited for memory sparing and fast electromagnetic calculations are presented. The formalism, called ‘S-vector algorithm’ (by analogy with the known scattering-matrix algorithm), allows the calculation of the collective scattering spectra of individual layered micro-structured scattering objects. A rigorous method of linear complexity is applied to model the scattering at individual layers; here the generalized source method (GSM) resorting to Fourier harmonics as basis functions is used as one possible method of linear complexity. The concatenation of the individual scattering events can be achieved sequentially or in parallel, both having pros and cons. The present development will largely concentrate on a consecutive approach based on the multiple reflection series. The latter will be reformulated into an implicit formalism which will be associated with an iterative solver, resulting in improved convergence. The examples will first refer to 1D grating diffraction for the sake of simplicity and intelligibility, with a final 2D application example.

A numerical study of the nanoribbon field-effect transistors under the ballistic and dissipative transport

NASA Astrophysics Data System (ADS)

Ghoreishi, Seyed Saleh; Yousefi, Reza; Saghafi, Kamyar; Aderang, Habib

2017-08-01

In this article, a detailed performance comparison is made between ballistic and dissipative quantum transport of metal oxide semicondutor-like graphene nanoribbon field-effect transistor, in ON and OFF-state conditions. By the self-consistent mode-space non-equilibrium Green's function approach, inter- and intraband scattering is accounted and the role of acoustic and optical phonon scattering on the performance of the devices is evaluated. We found that in this structure the dominant mechanism of scattering changes according to the ranges of voltage bias. Under large biasing conditions, the influence of optical phonon scattering becomes important. Also, the ambipolar and OFF-current are impressed by the phonon-assisted band-to-band tunneling and increased considerably compared to the ballistic conditions, although sub-threshold swing degrades due to optical phonon scattering.

A re-evaluation of thermal expansion measurements of metallic liquids and glasses from x-ray scattering experiments

NASA Astrophysics Data System (ADS)

Gangopadhyay, A. K.; Kelton, K. F.

2018-05-01

Previous studies reported a number of anomalies when estimates of linear thermal expansion coefficients of metallic liquids and glasses from x-ray scattering experiments were compared with direct measurements of volume/length changes with temperature. In most cases, the first peak of the pair correlation function showed a contraction, while the structure factor showed an expansion, but both at rates much different from those expected from the direct volume measurements. In addition, the relationship between atomic volume and the characteristic lengths obtained from the structure factor from scattering experiments was found to have a fractional exponent instead of one equal to three, as expected from the Ehrenfest relation. This has led to the speculation that the atomic packing in liquids and glasses follow a fractal behavior. These issues are revisited in this study using more in-depth analysis of recent higher resolution data and some new ideas suggested in the literature. The main conclusion is that for metallic alloys, at least to a large extent, most of these anomalies arise from complicated interplays of the temperature dependences of the various partial structure factors, which contribute to the total intensities of the scattering peaks.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Proton-Proton Elastic Scattering Excitation Functions at Intermediate Energies: Cross Sections and Analyzing Powers

NASA Astrophysics Data System (ADS)

Hinterberger, F.; Rohdjeß, H.; Altmeier, M.; Bauer, F.; Bisplinghoff, J.; Büßer, K.; Busch, M.; Colberg, T.; Diehl, O.; Dohrmann, F.; Engelhardt, H. P.; Eversheim, P. D.; Felden, O.; Gebel, R.; Glende, M.; Greiff, J.; Groß-Hardt, R.; Hinterberger, F.; Jahn, R.; Jonas, E.; Krause, H.; Langkau, R.; Lindemann, T.; Lindlein, J.; Maier, R.; Maschuw, R.; Mayer-Kuckuk, T.; Meinerzhagen, A.; Nähle, O.; Prasuhn, D.; Rohdjeß, H.; Rosendaal, D.; von Rossen, P.; Schirm, N.; Schulz-Rojahn, M.; Schwarz, V.; Scobel, W.; Trelle, H. J.; Weise, E.; Wellinghausen, A.; Woller, K.; Ziegler, R.

2000-01-01

The EDDA experiment at the cooler synchrotron COSY measures proton-proton elastic scattering excitation functions in the momentum range 0.8 - 3.4 GeV/c. In phase 1 of the experiment, spin-averaged differential cross sections were measured continuously during acceleration with an internal polypropylene (CH2) fiber target, taking particular care to monitor luminosity as a function of beam momentum. In phase 2, excitation functions of the analyzing power AN and the polarization correlation parameters ANN, ASS and ASL are measured using a polarized proton beam and a polarized atomic hydrogen beam target. The paper presents recent dσ/dΩ and AN data. The results provide excitation functions and angular distributions of high precision and internal consistency. No evidence for narrow structures was found. The data are compared to recent phase shift solutions.

Interpretation of light scattering and turbidity measurements in aggregated systems: effect of intra-cluster multiple-light scattering.

PubMed

Soos, Miroslav; Lattuada, Marco; Sefcik, Jan

2009-11-12

In this work we studied the effect of intracluster multiple-light scattering on the scattering properties of a population of fractal aggregates. To do so, experimental data of diffusion-limited aggregation for three polystyrene latexes with similar surface properties but different primary particle diameters (equal to 118, 420, and 810 nm) were obtained by static light scattering and by means of a spectrophotometer. In parallel, a population balance equation (PBE) model, which takes into account the effect of intracluster multiple-light scattering by solving the T-matrix and the mean-field version of T-matrix, was formulated and validated against time evolution of the root mean radius of gyration, , of the zero angle intensity of scattered light, I(0), and of the turbidity, tau. It was found that the mean-field version of the T-matrix theory is able to correctly predict the time evolution of all measured light scattering quantities for all sizes of primary particles without any adjustable parameter. The structure of the aggregates, characterized by fractal dimension, d(f), was independent of the primary particle size and equal to 1.7, which is in agreement with values found in literature. Since the mean-field version of the T-matrix theory used is rather complicated and requires advanced knowledge of cluster structure (i.e., the particle-particle correlation function), a simplified version of the light scattering model was proposed and tested. It was found that within the range of operating conditions investigated, the simplified version of the light scattering model was able to describe with reasonable accuracy the time evolution of all measured light scattering quantities of the cluster mass distribution (CMD) for all three sizes of primary particles and two values of the laser wavelength.

Using cross-correlations of random wavefields for surface waves tomography and structural health monitoring.

NASA Astrophysics Data System (ADS)

Sabra, K.

2006-12-01

The random nature of noise and scattered fields tends to suggest limited utility. Indeed, seismic or acoustic fields from random sources or scatterers are often considered to be incoherent, but there is some coherence between two sensors that receive signals from the same individual source or scatterer. An estimate of the Green's function (or impulse response) between two points can be obtained from the cross-correlation of random wavefields recorded at these two points. Recent theoretical and experimental studies in ultrasonics, underwater acoustics, structural monitoring and seismology have investigated this technique in various environments and frequency ranges. These results provide a means for passive imaging using only the random wavefields, without the use of active sources. The coherent wavefronts emerge from a correlation process that accumulates contributions over time from random sources whose propagation paths pass through both receivers. Results will be presented from experiments using ambient noise cross-correlations for the following applications: 1) passive surface waves tomography from ocean microseisms and 2) structural health monitoring of marine and airborne structures embedded in turbulent flow.

Neutron scattering to study membrane systems: from lipid vesicles to living cells.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nickels, Jonathan D.; Chatterjee, Sneha; Stanley, Christopher B.

The existence and role of lateral lipid organization in biological membranes has been studied and contested for more than 30 years. Lipid domains, or rafts, are hypothesized as scalable compartments in biological membranes, providing appropriate physical environments to their resident membrane proteins. This implies that lateral lipid organization is associated with a range of biological functions, such as protein co-localization, membrane trafficking, and cell signaling, to name just a few. Neutron scattering techniques have proven to be an excellent tool to investigate these structural features in model lipids, and more recently, in living cells. I will discuss our recent workmore » using neutrons to probe the structure and mechanical properties in model lipid systems and our current efforts in using neutrons to probe the structure and organization of the bilayer in a living cell. These efforts in living cells have used genetic and biochemical strategies to generate a large neutron scattering contrast, making the membrane visible. I will present our results showing in vivo bilayer structure and discuss the outlook for this approach.« less

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

DOE PAGES

Oyedele, Akinola; Mcnutt, Nicholas W.; Rios, Orlando; ...

2016-05-16

Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replacedmore » by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. Ultimately, this procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.« less

Comment on de-averaged back-angle heavy-ion elastic scattering excitation functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hussein, M.S.; Canto, L.F.; Donangelo, R.

1984-06-01

It is suggested that the de-averaged 180/sup 0/ excitation function of /sup 16/O+ /sup 28/Si, recently considered by Frahn and Kaufmann, is strongly model dependent. Within a multistep ..cap alpha..-transfer description of the back-angle anomaly, we obtain a de-averaged 180/sup 0/ excitation function that exhibits a more regular gross structure.

Coherent and incoherent ultrasound backscatter from cell aggregates.

PubMed

de Monchy, Romain; Destrempes, François; Saha, Ratan K; Cloutier, Guy; Franceschini, Emilie

2016-09-01

The effective medium theory (EMT) was recently developed to model the ultrasound backscatter from aggregating red blood cells [Franceschini, Metzger, and Cloutier, IEEE Trans. Ultrason. Ferroelectr. Freq. Control 58, 2668-2679 (2011)]. The EMT assumes that aggregates can be treated as homogeneous effective scatterers, which have effective properties determined by the aggregate compactness and the acoustical characteristics of the cells and the surrounding medium. In this study, the EMT is further developed to decompose the differential backscattering cross section of a single cell aggregate into coherent and incoherent components. The coherent component corresponds to the squared norm of the average scattering amplitude from the effective scatterer, and the incoherent component considers the variance of the scattering amplitude (i.e., the mean squared norm of the fluctuation of the scattering amplitude around its mean) within the effective scatterer. A theoretical expression for the incoherent component based on the structure factor is proposed and compared with another formulation based on the Gaussian direct correlation function. This theoretical improvement is assessed using computer simulations of ultrasound backscatter from aggregating cells. The consideration of the incoherent component based on the structure factor allows us to approximate the simulations satisfactorily for a product of the wavenumber times the aggregate radius kr ag around 2.

Characterization of white poplar and eucalyptus after ionic liquid pretreatment as a function of biomass loading using X-ray diffraction and small angle neutron scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yuan, Xueming; Duan, Yonghao; He, Lilin

A systematic study was done to understand interactions among biomass loading during ionic liquid (IL) pretreatment, biomass type and biomass structures. White poplar and eucalyptus samples were pretreated using 1-ethyl-3-methylimidazolium acetate (EmimOAc) at 110 °C for 3 h at biomass loadings of 5, 10, 15, 20 and 25 wt%. All of the samples were chemically characterized and tested for enzymatic hydrolysis. Physical structures including biomass crystallinity and porosity were measured by X-ray diffraction (XRD) and small angle neutron scattering (SANS), respectively. SANS detected pores of radii ranging from ~25 to 625 Å, enabling assessment of contributions of pores with different sizes to increased porositymore » after pretreatment. Contrasting dependences of sugar conversion on white poplar and eucalyptus as a function of biomass loading were observed and cellulose crystalline structure was found to play an important role.« less

Characterization of white poplar and eucalyptus after ionic liquid pretreatment as a function of biomass loading using X-ray diffraction and small angle neutron scattering.

PubMed

Yuan, Xueming; Duan, Yonghao; He, Lilin; Singh, Seema; Simmons, Blake; Cheng, Gang

2017-05-01

A systematic study was performed to understand interactions among biomass loading during ionic liquid (IL) pretreatment, biomass type and biomass structures. White poplar and eucalyptus samples were pretreated using 1-ethyl-3-methylimidazolium acetate (EmimOAc) at 110°C for 3h at biomass loadings of 5, 10, 15, 20 and 25wt%. All of the samples were chemically characterized and tested for enzymatic hydrolysis. Physical structures including biomass crystallinity and porosity were measured by X-ray diffraction (XRD) and small angle neutron scattering (SANS), respectively. SANS detected pores of radii ranging from ∼25 to 625Å, enabling assessment of contributions of pores with different sizes to increased porosity after pretreatment. Contrasting dependences of sugar conversion on white poplar and eucalyptus as a function of biomass loading were observed and cellulose crystalline structure was found to play an important role. Copyright © 2017 Elsevier Ltd. All rights reserved.

Accessing the nucleon transverse structure in inclusive deep inelastic scattering

DOE PAGES

Accardi, Alberto; Bacchetta, Alessandro

2017-09-06

Here, we revisit the standard analysis of inclusive Deep Inelastic Scattering off nucleons taking into account the fact that on-shell quarks cannot be present in the final state, but they rather decay into hadrons - a process that can be described in terms of suitable "jet" correlators. As a consequence, a spin-flip term associated with the invariant mass of the produced hadrons is generated non perturbatively and couples to the target's transversity distribution function. In inclusive cross sections, this provides an hitherto neglected and large contribution to the twist-3 part of the g 2 structure function, that can explain themore » discrepancy between recent calculations and fits of this quantity. It also provides an extension of the Burkhardt-Cottingham sum rule, putting constraints on the small-x behavior of the transversity function, as well as an extension of the Efremov-Teryaev-Leader sum rule, suggesting a novel way to measure the tensor charge of the proton.« less

Three-dimensional generalization of the Van Cittert-Zernike theorem to wave and particle scattering

NASA Astrophysics Data System (ADS)

Zarubin, Alexander M.

1993-07-01

Coherence properties of primary partially coherent radiations (light, X-rays and particles) elastically scattered from a 3D object consisting of a collection of electrons and nuclei are analyzed in the Fresnel diffraction region and in the far field. The behaviour of the cross-spectral density of the scattered radiation transverse and along to the local direction of propagation is shown to be described by respectively the 3D Fourier and Fresnel transform of the generalized radiance function of a scattering secondary source associated with the object. A relativistic correct expression is derived for the mutual coherence function of radiation which takes account of the dispersive propagation of particle beams in vacuum. An effect of the spatial coherence of radiation on the temporal one is found; in the Fresnel diffraction region, in distinction to the field, both the longitudinal spatial coherence and the spectral width of radiation affect the longitudinal coherence. A solution of the 3D inverse scattering problem for partially coherent radiation is presented. It is shown that squared modulus of the scattering potential and its 2D projections can be reconstructed from measurements of the modulus and phase of the degree of transverse spatial coherence of the scattered radiation. The results provide a theoretical basis for new methods of image formation and structure analysis in X-ray, electron, ion, and neutron optics.

Scattering and extinction by spherical particles immersed in an absorbing host medium

NASA Astrophysics Data System (ADS)

Mishchenko, Michael I.; Dlugach, Janna M.

2018-05-01

Many applications of electromagnetic scattering involve particles immersed in an absorbing rather than lossless medium, thereby making the conventional scattering theory potentially inapplicable. To analyze this issue quantitatively, we employ the FORTRAN program developed recently on the basis of the first-principles electromagnetic theory to study far-field scattering by spherical particles embedded in an absorbing infinite host medium. We further examine the phenomenon of negative extinction identified recently for monodisperse spheres and uncover additional evidence in favor of its interference origin. We identify the main effects of increasing the width of the size distribution on the ensemble-averaged extinction efficiency factor and show that negative extinction can be eradicated by averaging over a very narrow size distribution. We also analyze, for the first time, the effects of absorption inside the host medium and ensemble averaging on the phase function and other elements of the Stokes scattering matrix. It is shown in particular that increasing absorption significantly suppresses the interference structure and can result in a dramatic expansion of the areas of positive polarization. Furthermore, the phase functions computed for larger effective size parameters can develop a very deep minimum at side-scattering angles bracketed by a strong diffraction peak in the forward direction and a pronounced backscattering maximum.

The basic science of human knee menisci: structure, composition, and function.

PubMed

Fox, Alice J S; Bedi, Asheesh; Rodeo, Scott A

2012-07-01

Information regarding the structure, composition, and function of the knee menisci has been scattered across multiple sources and fields. This review contains a concise, detailed description of the knee menisci-including anatomy, etymology, phylogeny, ultrastructure and biochemistry, vascular anatomy and neuroanatomy, biomechanical function, maturation and aging, and imaging modalities. A literature search was performed by a review of PubMed and OVID articles published from 1858 to 2011. This study highlights the structural, compositional, and functional characteristics of the menisci, which may be relevant to clinical presentations, diagnosis, and surgical repairs. An understanding of the normal anatomy and biomechanics of the menisci is a necessary prerequisite to understanding the pathogenesis of disorders involving the knee.

Foot anthropometry and morphology phenomena.

PubMed

Agić, Ante; Nikolić, Vasilije; Mijović, Budimir

2006-12-01

Foot structure description is important for many reasons. The foot anthropometric morphology phenomena are analyzed together with hidden biomechanical functionality in order to fully characterize foot structure and function. For younger Croatian population the scatter data of the individual foot variables were interpolated by multivariate statistics. Foot structure descriptors are influenced by many factors, as a style of life, race, climate, and things of the great importance in human society. Dominant descriptors are determined by principal component analysis. Some practical recommendation and conclusion for medical, sportswear and footwear practice are highlighted.

Non-equilibrium Green's function calculation for GaN-based terahertz-quantum cascade laser structures

NASA Astrophysics Data System (ADS)

Yasuda, H.; Kubis, T.; Hosako, I.; Hirakawa, K.

2012-04-01

We theoretically investigated GaN-based resonant phonon terahertz-quantum cascade laser (QCL) structures for possible high-temperature operation by using the non-equilibrium Green's function method. It was found that the GaN-based THz-QCL structures do not necessarily have a gain sufficient for lasing, even though the thermal backfilling and the thermally activated phonon scattering are effectively suppressed. The main reason for this is the broadening of the subband levels caused by a very strong interaction between electrons and longitudinal optical (LO) phonons in GaN.

Aperiodic Photonic-Plasmonic Structures with Broadband Field Enhancement

DTIC Science & Technology

2012-10-15

monomer, (d and g) dimer, (e and i ) trimer...components of the radial distribution function. (a-d) numerator, (e-h) denominator, ( i -l) entire radial distribution function...in the Y direction is 400 nm. Fig 7 d- i shows the scattering efficiency and maximum field enhancement of each array compared with that of the

Modulated scattering technique in the terahertz domain enabled by current actuated vanadium dioxide switches

PubMed Central

Vitale, W. A.; Tamagnone, M.; Émond, N.; Le Drogoff, B.; Capdevila, S.; Skrivervik, A.; Chaker, M.; Mosig, J. R.; Ionescu, A. M.

2017-01-01

The modulated scattering technique is based on the use of reconfigurable electromagnetic scatterers, structures able to scatter and modulate an impinging electromagnetic field in function of a control signal. The modulated scattering technique is used in a wide range of frequencies up to millimeter waves for various applications, such as field mapping of circuits or antennas, radio-frequency identification devices and imaging applications. However, its implementation in the terahertz domain remains challenging. Here, we describe the design and experimental demonstration of the modulated scattering technique at terahertz frequencies. We characterize a modulated scatterer consisting in a bowtie antenna loaded with a vanadium dioxide switch, actuated using a continuous current. The modulated scatterer behavior is demonstrated using a time domain terahertz spectroscopy setup and shows significant signal strength well above 0.5 THz, which makes this device a promising candidate for the development of fast and energy-efficient THz communication devices and imaging systems. Moreover, our experiments allowed us to verify the operation of a single micro-meter sized VO2 switch at terahertz frequencies, thanks to the coupling provided by the antenna. PMID:28145523

DOE Office of Scientific and Technical Information (OSTI.GOV)

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

X-ray crystal structure and small-angle X-ray scattering of sheep liver sorbitol dehydrogenase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yennawar, Hemant; Møller, Magda; University of Copenhagen, DK-2100 Copenhagen

The X-ray crystal structure and a small-angle X-ray scattering solution structure of sheep liver sorbitol dehydrogenase have been determined. The details of the interactions that enable the tetramer scaffold to be the functional biological unit have been analyzed. The X-ray crystal structure of sheep liver sorbitol dehydrogenase (slSDH) has been determined using the crystal structure of human sorbitol dehydrogenase (hSDH) as a molecular-replacement model. slSDH crystallized in space group I222 with one monomer in the asymmetric unit. A conserved tetramer that superposes well with that seen in hSDH (despite belonging to a different space group) and obeying the 222 crystalmore » symmetry is seen in slSDH. An acetate molecule is bound in the active site, coordinating to the active-site zinc through a water molecule. Glycerol, a substrate of slSDH, also occupies the substrate-binding pocket together with the acetate designed by nature to fit large polyol substrates. The substrate-binding pocket is seen to be in close proximity to the tetramer interface, which explains the need for the structural integrity of the tetramer for enzyme activity. Small-angle X-ray scattering was also used to identify the quaternary structure of the tetramer of slSDH in solution.« less

The Particle Habit Imaging and Polar Scattering probe PHIPS: First Stereo-Imaging and Polar Scattering Function Measurements of Ice Particles

NASA Astrophysics Data System (ADS)

Abdelmonem, A.; Schnaiter, M.; Schön, R.; Leisner, T.

2009-04-01

Cirrus clouds impact climate by their influence on the water vapour distribution in the upper troposphere. Moreover, they directly affect the radiative balance of the Earth's atmosphere by the scattering of incoming solar radiation and the absorption of outgoing thermal emission. The link between the microphysical properties of ice cloud particles and the radiative forcing of the clouds is not as yet well understood and the influence of the shapes of ice crystals on the radiative budget of cirrus clouds is currently under debate. PHIPS is a new experimental device for the stereo-imaging of individual cloud particles and the simultaneous measurement of the polar scattering function of the same particle. PHIPS uses an automated particle event triggering system that ensures that only those particles are captured which are located in the field of view - depth of field volume of the microscope unit. Efforts were made to improve the resolution power of the microscope unit down to about 3 µm and to facilitate a 3D morphology impression of the ice crystals. This is realised by a stereo-imaging set up composed of two identical microscopes which image the same particle under an angular viewing distance of 30°. The scattering part of PHIPS enables the measurement of the polar light scattering function of cloud particles with an angular resolution of 1° for forward scattering directions (from 1° to 10°) and 8° for side and backscattering directions (from 18° to 170°). For each particle the light scattering pulse per channel is stored either as integrated intensity or as time resolved intensity function which opens a new category of data analysis concerning details of the particle movement. PHIPS is the first step to PHIPS-HALO which is one of the in situ ice particle and water vapour instruments that are currently under development for the new German research aircraft HALO. The instrument was tested in the ice cloud characterisation campaign HALO-02 which was conducted in December 2008 at the AIDA cloud chamber in the temperature range from -5°C to -70°C. In a series of experiments small externally generated seed ice crystals were grown in AIDA at distinct temperature and saturation ratio conditions. For these experiments the long known ice morphology diagram with the temperature dependent morphology changes and the supersaturation dependent structural complexity could clearly be reproduced by PHIPS. Structural details like hollow crystals, crystals with inclusions, and crystals with stepped surfaces (Hopper crystals) could be resolved by PHIPS. Moreover, the advantage of stereo-imaging in terms of habit classification and particle orientation deduction could be demonstrated. The scattering function measurement reveals ice particle orientation dependent specular reflection peaks which might contain information about the surface roughness. The presentation will describe the instrument set up in detail and highlight some preliminary results.

Quantifying Nucleic Acid Ensembles with X-ray Scattering Interferometry.

PubMed

Shi, Xuesong; Bonilla, Steve; Herschlag, Daniel; Harbury, Pehr

2015-01-01

The conformational ensemble of a macromolecule is the complete description of the macromolecule's solution structures and can reveal important aspects of macromolecular folding, recognition, and function. However, most experimental approaches determine an average or predominant structure, or follow transitions between states that each can only be described by an average structure. Ensembles have been extremely difficult to experimentally characterize. We present the unique advantages and capabilities of a new biophysical technique, X-ray scattering interferometry (XSI), for probing and quantifying structural ensembles. XSI measures the interference of scattered waves from two heavy metal probes attached site specifically to a macromolecule. A Fourier transform of the interference pattern gives the fractional abundance of different probe separations directly representing the multiple conformation states populated by the macromolecule. These probe-probe distance distributions can then be used to define the structural ensemble of the macromolecule. XSI provides accurate, calibrated distance in a model-independent fashion with angstrom scale sensitivity in distances. XSI data can be compared in a straightforward manner to atomic coordinates determined experimentally or predicted by molecular dynamics simulations. We describe the conceptual framework for XSI and provide a detailed protocol for carrying out an XSI experiment. © 2015 Elsevier Inc. All rights reserved.

Nature of light scattering in dental enamel and dentin at visible and near-infrared wavelengths

NASA Astrophysics Data System (ADS)

Fried, Daniel; Glena, Richard E.; Featherstone, John D. B.; Seka, Wolf

1995-03-01

The light-scattering properties of dental enamel and dentin were measured at 543, 632, and 1053 nm. Angularly resolved scattering distributions for these materials were measured from 0 deg to 180 deg using a rotating goniometer. Surface scattering was minimized by immersing the samples in an index-matching bath. The scattering and absorption coefficients and the scattering phase function were deduced by comparing the measured scattering data with angularly resolved Monte Carlo light-scattering simulations. Enamel and dentin were best represented by a linear combination of a highly forward-peaked Henyey-Greenstein (HG) phase function and an isotropic phase function. Enamel weakly scatters light between 543 nm and 1.06 mu m, with the scattering coefficient ( mu s) ranging from mu s = 15 to 105 cm-1. The phase function is a combination of a HG function with g = 0.96 and a 30-60% isotropic phase function. For enamel, absorption is negligible. Dentin scatters strongly in the visible and near IR ( mu s approximately equals 260 cm-1) and absorbs weakly ( mu a approximately equals 4 cm-1). The scattering phase function for dentin is described by a HG function with g = 0.93 and a very weak isotropic scattering component ( approximately 2%).

The g$$p\\atop{2}$$ Experiment: A Measurement of the Proton's Spin Structure Functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zielinski, Ryan B.

The E08-027 (gmore » $$p\\atop{2}$$) experiment measured the spin structure functions of the proton at Jefferson Laboratory in Newport News, Va. Longitudinally polarized electrons were scattered from a transversely and longitudinally polarized solid ammonia target in Hall A, with the polarized NH$$_3$$ acting as an effective proton target. Focusing on small scattering angle events at the electron energies available at Jefferson Lab, the experiment covered a kinematic phase space of 0.02 GeV$^2$ $< Q^2 <$ 0.20 GeV$^2$ in the proton's resonance region. The spin structure functions, $$g_{1}^p(x,Q^2)$$ and $$g_{2}^p(x,Q^2)$$ , are extracted from an inclusive polarized cross section measurement of the electron-proton interaction. Integrated moments of $$g_1(x,Q^2)$$ are calculated and compared to theoretical predictions made by Chiral Perturbation Theory. The $$g_1(x,Q^2)$$ results are in agreement with previous measurements, but include a significant increase in statistical precision. The spin structure function contributions to the hyperfine energy levels in the hydrogen atom are also investigated. The $$g_2(x,Q^2)$$ measured contribution to the hyperfine splitting is the first ever experimental determination of this quantity. The results of this thesis suggest a disagreement of over 100% with previously published model results.« less

Quantum hydrodynamics: capturing a reactive scattering resonance.

PubMed

Derrickson, Sean W; Bittner, Eric R; Kendrick, Brian K

2005-08-01

The hydrodynamic equations of motion associated with the de Broglie-Bohm formulation of quantum mechanics are solved using a meshless method based upon a moving least-squares approach. An arbitrary Lagrangian-Eulerian frame of reference and a regridding algorithm which adds and deletes computational points are used to maintain a uniform and nearly constant interparticle spacing. The methodology also uses averaged fields to maintain unitary time evolution. The numerical instabilities associated with the formation of nodes in the reflected portion of the wave packet are avoided by adding artificial viscosity to the equations of motion. A new and more robust artificial viscosity algorithm is presented which gives accurate scattering results and is capable of capturing quantum resonances. The methodology is applied to a one-dimensional model chemical reaction that is known to exhibit a quantum resonance. The correlation function approach is used to compute the reactive scattering matrix, reaction probability, and time delay as a function of energy. Excellent agreement is obtained between the scattering results based upon the quantum hydrodynamic approach and those based upon standard quantum mechanics. This is the first clear demonstration of the ability of moving grid approaches to accurately and robustly reproduce resonance structures in a scattering system.

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Jianjun; Cheng, Xiaolin; Monticelli, Luca

2014-01-01

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of themore » simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.« less

Lithospheric structure of the southern French Alps inferred from broadband analysis

NASA Astrophysics Data System (ADS)

Bertrand, E.; Deschamps, A.

2000-11-01

Broadband receiver functions analysis is commonly used to evaluate the fine-scale S-velocity structure of the lithosphere. We analyse teleseismic P-waves and their coda from 30 selected teleseismic events recorded at three seismological stations of to the French TGRS network in the Alpes Maritimes. Receiver functions are computed in the time domain using an SVD matrix inversion method. Dipping Moho and lateral heterogeneities beneath the array are inferred from the amplitude, arrival time and polarity of locally-generated PS phases. We propose that the Moho dips 11° towards 25°±10°N below station CALF, in the outer part of the Alpine belt. At this station, we determine a Moho depth of about 20±2 km; the same depth is suggested below SAOF station also located in the fold-trust belt. Beneath station STET located in the inner part of the Alpine belt, the Moho depth increases to 30 km and dips towards the N-NW. Moreover, 1D-modelling of summed receiver function from STET station constrains a crustal structure significantly different from that observed at stations located in the outer part of the Alps. Indeed, beneath CALF and SAOF stations we need a 2 km thick shallow low velocity layer to fit best the observed receiver functions whereas this layer seems not to be present beneath STET station. Because recent P-coda studies have shown that near-receiver scattering can dominate teleseismic P-wave recordings in tectonically complicated areas, we account for effect of scattering energy in our records from array measurements. As the array aperture is wide relative to the heterogeneity scale length in the area, the array analysis produces only smooth imaging of scatterers beneath the stations.

Wide angle X-ray scattering (WAXS) study of "two-line" ferrihydrite structure: Effect of arsenate sorption and counterion variation and comparison with EXAFS results

USGS Publications Warehouse

Waychunas, G.A.; Fuller, C.C.; Rea, B.A.; Davis, J.A.

1996-01-01

Wide angle X-ray scattering (WAXS) measurements have been made on a suite of "two-line" ferrihydrite (FHY2) samples containing varying amounts of coprecipitated arsenate. Samples prepared at pH 8 with counter ions chloride, nitrate, and a mixture of both also were examined. The raw WAXS scattering functions show that "two-line" ferrihydrite actually has a large number of non-Bragg (i.e., diffuse scattering) maxima up to our observation limit of 16 A??-1. The type of counter ion used during synthesis produces no significant change in this function. In unarsenated samples, Radial Distribution Functions (RDFs) produced from the scattering functions show a well-defined Fe-O peak at 2.02 A?? in excellent agreement with the mean distance of 2.01 A?? from extended X-ray absorption fine structure (EXAFS) analysis. The area under the Fe-O peak is consistent with only octahedral oxygen coordination about iron, and an iron coordination about oxygen of 2.2, in agreement with the EXAFS results, the sample composition, and XANES measurements. The second peak observed in the RDFs is clearly divided into two populations of correlations, at 3.07 and 3.52 A??, respectively. These distances are close to the EXAFS-derived Fe-Fe subshell distances of 3.02-3.05 and 3.43-3.46 A??, respectively, though this is misleading as the RDF peaks also include contributions from O-Fe and O-O correlations. Simulated RDFs of the FeOOH polymorphs indicate how the observed RDF structure relates to the EXAFS pair-correlation function, and allow comparisons with an ordered ferrihydrite structure. The effect of increasing arsenate content is dramatic, as the RDF peaks are progressively smeared out, indicating a wider range of interatomic distances even at moderate surface coverages, and a loss of longer range correlations. At an As/Fe ratio of 0.68, the surface saturation level of arsenate, the RDF shows little order beyond what would be expected from small pieces of dioctahedral Fe oxyhydroxyl chains or small "sheet" units. Analysis of the first RDF peak yields components due to As-O and Fe-O correlations. As the As-O component at 1.67 A?? increases in size, the Fe-O component decreases, reflecting a decrease in Fe coordination about the average oxygen. This reduction is consistent with a decrease in mean crystallite size as suggested by EXAFS studies. Analysis of the second RDF peak components shows the progressive decrease in Fe-Fe correlations, and the enhancement of As-Fe correlations, as arsenate level increases. Comparison of the experimental RDF from coprecipitated arsenate-saturated FHY2 with simulated RDFs of model iron oxyhydroxyl structures further constrains possible sizes and geometry for the precipitates, and is consistent with sorbed complexes of the bidentate binuclear (apical oxygen sharing) type.

Analysis of self-assembly of S-layer protein slp-B53 from Lysinibacillus sphaericus.

PubMed

Liu, Jun; Falke, Sven; Drobot, Bjoern; Oberthuer, Dominik; Kikhney, Alexey; Guenther, Tobias; Fahmy, Karim; Svergun, Dmitri; Betzel, Christian; Raff, Johannes

2017-01-01

The formation of stable and functional surface layers (S-layers) via self-assembly of surface-layer proteins on the cell surface is a dynamic and complex process. S-layers facilitate a number of important biological functions, e.g., providing protection and mediating selective exchange of molecules and thereby functioning as molecular sieves. Furthermore, S-layers selectively bind several metal ions including uranium, palladium, gold, and europium, some of them with high affinity. Most current research on surface layers focuses on investigating crystalline arrays of protein subunits in Archaea and bacteria. In this work, several complementary analytical techniques and methods have been applied to examine structure-function relationships and dynamics for assembly of S-layer protein slp-B53 from Lysinibacillus sphaericus: (1) The secondary structure of the S-layer protein was analyzed by circular dichroism spectroscopy; (2) Small-angle X-ray scattering was applied to gain insights into the three-dimensional structure in solution; (3) The interaction with bivalent cations was followed by differential scanning calorimetry; (4) The dynamics and time-dependent assembly of S-layers were followed by applying dynamic light scattering; (5) The two-dimensional structure of the paracrystalline S-layer lattice was examined by atomic force microscopy. The data obtained provide essential structural insights into the mechanism of S-layer self-assembly, particularly with respect to binding of bivalent cations, i.e., Mg 2+ and Ca 2+ . Furthermore, the results obtained highlight potential applications of S-layers in the fields of micromaterials and nanobiotechnology by providing engineered or individual symmetric thin protein layers, e.g., for protective, antimicrobial, or otherwise functionalized surfaces.

Overset grid implementation of the complex Kohn variational method for electron-polyatomic molecule scattering

NASA Astrophysics Data System (ADS)

McCurdy, C. William; Lucchese, Robert L.; Greenman, Loren

2017-04-01

The complex Kohn variational method, which represents the continuum wave function in each channel using a combination of Gaussians and Bessel or Coulomb functions, has been successful in numerous applications to electron-polyatomic molecule scattering and molecular photoionization. The hybrid basis representation limits it to relatively low energies (< 50 eV) , requires an approximation to exchange matrix elements involving continuum functions, and hampers its coupling to modern electronic structure codes for the description of correlated target states. We describe a successful implementation of the method using completely adaptive overset grids to describe continuum functions, in which spherical subgrids are placed on every atomic center to complement a spherical master grid that describes the behavior at large distances. An accurate method for applying the free-particle Green's function on the grid eliminates the need to operate explicitly with the kinetic energy, enabling a rapidly convergent Arnoldi algorithm for solving linear equations on the grid, and no approximations to exchange operators are made. Results for electron scattering from several polyatomic molecules will be presented. Army Research Office, MURI, WN911NF-14-1-0383 and U. S. DOE DE-SC0012198 (at Texas A&M).

Interstellar scintillation observations for PSR B0355+54

NASA Astrophysics Data System (ADS)

Xu, Y. H.; Lee, K. J.; Hao, L. F.; Wang, H. G.; Liu, Z. Y.; Yue, Y. L.; Yuan, J. P.; Li, Z. X.; Wang, M.; Dong, J.; Tan, J. J.; Chen, W.; Bai, J. M.

2018-06-01

In this paper, we report our investigation of pulsar scintillation phenomena by monitoring PSR B0355+54 at 2.25 GHz for three successive months using the Kunming 40-m radio telescope. We measured the dynamic spectrum, the two-dimensional correlation function and the secondary spectrum. These observations have a high signal-to-noise ratio (S/N ≥ 100). We detected scintillation arcs, which are rarely observable using such a small telescope. The sub-microsecond scale width of the scintillation arc indicates that the transverse scale of the structures on the scattering screen is as compact as astronomical unit size. Our monitoring shows that the scintillation bandwidth, the time-scale and the arc curvature of PSR B0355+54 were varying temporally. A plausible explanation would need to invoke a multiple-scattering-screen or multiple-scattering-structure scenario, in which different screens or ray paths dominate the scintillation process at different epochs.

Noninvasive evaluation of collagen and hemoglobin contents and scattering property of in vivo keloid scars and normal skin using diffuse reflectance spectroscopy: pilot study

NASA Astrophysics Data System (ADS)

Tseng, Sheng-Hao; Hsu, Chao-Kai; Yu-Yun Lee, Julia; Tzeng, Shih-Yu; Chen, Wan-Rung; Liaw, Yu-Kai

2012-07-01

Collagen is a rich component in skin that provides skin structure integrity; however, its contribution to the absorption and scattering properties of various types of skin has not been extensively studied. We considered the contribution of the collagen to the absorption spectrum of in vivo normal skin and keloids of 12 subjects derived from our diffuse reflectance spectroscopy (DRS) system in the wavelength range from 550 to 860 nm. It was found that the collagen concentration, the hemoglobin oxygen saturation, and the reduced scattering coefficient of keloids were remarkably different from that of normal skin. Our results suggest that our DRS system could assist clinicians in understanding the functional and structural condition of keloid scars. In the future, we will evaluate the accuracy of our system in the keloid diagnosis and investigate the applicability of our system for other skin-collagen-related studies.

Dynamics of confined water reconstructed from inelastic x-ray scattering measurements of bulk response functions

NASA Astrophysics Data System (ADS)

Coridan, Robert H.; Schmidt, Nathan W.; Lai, Ghee Hwee; Abbamonte, Peter; Wong, Gerard C. L.

2012-03-01

Nanoconfined water and surface-structured water impacts a broad range of fields. For water confined between hydrophilic surfaces, measurements and simulations have shown conflicting results ranging from “liquidlike” to “solidlike” behavior, from bulklike water viscosity to viscosity orders of magnitude higher. Here, we investigate how a homogeneous fluid behaves under nanoconfinement using its bulk response function: The Green's function of water extracted from a library of S(q,ω) inelastic x-ray scattering data is used to make femtosecond movies of nanoconfined water. Between two confining surfaces, the structure undergoes drastic changes as a function of surface separation. For surface separations of ≈9 Å, although the surface-associated hydration layers are highly deformed, they are separated by a layer of bulklike water. For separations of ≈6 Å, the two surface-associated hydration layers are forced to reconstruct into a single layer that modulates between localized “frozen’ and delocalized “melted” structures due to interference of density fields. These results potentially reconcile recent conflicting experiments. Importantly, we find a different delocalized wetting regime for nanoconfined water between surfaces with high spatial frequency charge densities, where water is organized into delocalized hydration layers instead of localized hydration shells, and are strongly resistant to `freezing' down to molecular distances (<6 Å).

An extended diffraction tomography method for quantifying structural damage using numerical Green's functions.

PubMed

Chan, Eugene; Rose, L R Francis; Wang, Chun H

2015-05-01

Existing damage imaging algorithms for detecting and quantifying structural defects, particularly those based on diffraction tomography, assume far-field conditions for the scattered field data. This paper presents a major extension of diffraction tomography that can overcome this limitation and utilises a near-field multi-static data matrix as the input data. This new algorithm, which employs numerical solutions of the dynamic Green's functions, makes it possible to quantitatively image laminar damage even in complex structures for which the dynamic Green's functions are not available analytically. To validate this new method, the numerical Green's functions and the multi-static data matrix for laminar damage in flat and stiffened isotropic plates are first determined using finite element models. Next, these results are time-gated to remove boundary reflections, followed by discrete Fourier transform to obtain the amplitude and phase information for both the baseline (damage-free) and the scattered wave fields. Using these computationally generated results and experimental verification, it is shown that the new imaging algorithm is capable of accurately determining the damage geometry, size and severity for a variety of damage sizes and shapes, including multi-site damage. Some aspects of minimal sensors requirement pertinent to image quality and practical implementation are also briefly discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

Deformed shell model study of event rates for WIMP-73Ge scattering

NASA Astrophysics Data System (ADS)

Sahu, R.; Kota, V. K. B.

2017-12-01

The event detection rates for the Weakly Interacting Massive Particles (WIMP) (a dark matter candidate) are calculated with 73Ge as the detector. The calculations are performed within the deformed shell model (DSM) based on Hartree-Fock states. First, the energy levels and magnetic moment for the ground state and two low-lying positive parity states for this nucleus are calculated and compared with experiment. The agreement is quite satisfactory. Then the nuclear wave functions are used to investigate the elastic and inelastic scattering of WIMP from 73Ge; inelastic scattering, especially for the 9/2+ → 5/2+ transition, is studied for the first time. The nuclear structure factors which are independent of supersymmetric model are also calculated as a function of WIMP mass. The event rates are calculated for a given set of nucleonic current parameters. The calculation shows that 73Ge is a good detector for detecting dark matter.

Giant pulses of the Crab Nebula pulsar as an indicator of a strong electromagnetic wave

NASA Astrophysics Data System (ADS)

Popov, M. V.; Rudnitskii, A. G.; Soglasnov, V. A.

2017-03-01

The spectra and visibility functions of giant pulses of the Crab Nebula pulsar derived from VLBI observations carried out through the "RadioAstron" project in 2015 are analyzed. Parameters of the scattering of the pulses in the interstellar medium are measured, namely, the scattering time and decorrelation bandwidth. A comparative analysis of the shapes of the spectra and visibility functions of giant pulses obtained in real observations and via modeling of their scattering is carried out. The results suggest the presence of short bursts ( dt < 30 ns) in the structure of the giant pulses at 1668 MHz, whose brightness temperatures exceed 1038 K. These pulses propagate in the pulsar magnetosphere in a strong electromagneticwave regime, leading to the generation of additional radiation perpendicular to the direction of propagation of the giant pulses. This radiation may be associated with anomalous components of the mean pulse profile observed at frequencies above 4 GHz.

Elastic scattering of spin-polarized electrons and positrons from 23Na nuclei

NASA Astrophysics Data System (ADS)

Jakubassa-Amundsen, D. H.

2018-07-01

Differential cross sections and polarization correlations for the scattering of relativistic spin-polarized leptons from unpolarized ground-state sodium nuclei are calculated within the distorted-wave Born approximation (DWBA). Various nuclear ground-state charge distributions are probed. Besides potential scattering, also electric C2 and magnetic M1 and M3 transitions are taken into account. It is shown that even for a light nucleus such as 23Na there are considerable electron-positron differences at high collision energies and large scattering angles. In particular, the symmetry of the Sherman function with respect to a global sign change, as predicted by the second-order Born approximation when replacing electrons by positrons, is broken whenever the diffraction structures come into play beyond 100 MeV.

Proposed measurement of tagged deep inelastic scattering in Hall A of Jefferson lab

DOE Office of Scientific and Technical Information (OSTI.GOV)

Montgomery, Rachel; Annand, John; Dutta, Dipangkar

2017-03-01

A tagged deep inelastic scattering (TDIS) experiment is planned for Hall A of Jefferson Lab, which will probe the mesonic content of the nucleon directly. Low momentum recoiling (and spectator) protons will be measured in coincidence with electrons scattered in a deep inelastic regime from hydrogen (and deuterium) targets, covering kinematics of 8 < W2 < 18 GeV2, 1 < Q2 < 3 (GeV/c)2 and 0:05 < x < 0:2. The tagging technique will help identify scattering from partons in the meson cloud and provide access to the pion structure function via the Sullivan process. The experiment will yield themore » first TDIS results in the valence regime, for both proton and neutron targets. We present here an overview of the experiment.« less

Resolving the structure of Ti 3C 2T x MXenes through multilevel structural modeling of the atomic pair distribution function

DOE PAGES

Wesolowski, David J.; Wang, Hsiu -Wen; Page, Katharine L.; ...

2015-12-08

MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and great promise in energy storage and many other applications. But, a complex surface chemistry and small coherence length have been obstacles in some applications of MXenes, also limiting the accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti 3C 2T x MXenesmore » (T stands for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. We present the true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed “third-generation” structure model. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical, and functional properties of Ti 3C 2-based MXenes. Moreover, the developed models can be employed to guide the design of new MXene materials with selected surface termination and controlled contact angle, catalytic, optical, electrochemical, and other properties. Finally, we suggest that the multilevel structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.« less

Measurements of the separated longitudinal structure function FL from hydrogen and deuterium targets at low Q2

NASA Astrophysics Data System (ADS)

Tvaskis, V.; Tvaskis, A.; Niculescu, I.; Abbott, D.; Adams, G. S.; Afanasev, A.; Ahmidouch, A.; Angelescu, T.; Arrington, J.; Asaturyan, R.; Avery, S.; Baker, O. K.; Benmouna, N.; Berman, B. L.; Biselli, A.; Blok, H. P.; Boeglin, W. U.; Bosted, P. E.; Brash, E.; Breuer, H.; Chang, G.; Chant, N.; Christy, M. E.; Connell, S. H.; Dalton, M. M.; Danagoulian, S.; Day, D.; Dodario, T.; Dunne, J. A.; Dutta, D.; El Khayari, N.; Ent, R.; Fenker, H. C.; Frolov, V. V.; Gaskell, D.; Garrow, K.; Gilman, R.; Gueye, P.; Hafidi, K.; Hinton, W.; Holt, R. J.; Horn, T.; Huber, G. M.; Jackson, H.; Jiang, X.; Jones, M. K.; Joo, K.; Kelly, J. J.; Keppel, C. E.; Kuhn, J.; Kinney, E.; Klein, A.; Kubarovsky, V.; Liang, Y.; Lolos, G.; Lung, A.; Mack, D.; Malace, S.; Markowitz, P.; Mbianda, G.; McGrath, E.; Mckee, D.; Meekins, D. G.; Mkrtchyan, H.; Napolitano, J.; Navasardyan, T.; Niculescu, G.; Nozar, M.; Ostapenko, T.; Papandreou, Z.; Potterveld, D.; Reimer, P. E.; Reinhold, J.; Roche, J.; Rock, S. E.; Schulte, E.; Segbefia, E.; Smith, C.; Smith, G. R.; Stoler, P.; Tadevosyan, V.; Tang, L.; Telfeyan, J.; Todor, L.; Ungaro, M.; Uzzle, A.; Vidakovic, S.; Villano, A.; Vulcan, W. F.; Warren, G.; Wesselmann, F.; Wojtsekhowski, B.; Wood, S. A.; Yan, C.; Zihlmann, B.

2018-04-01

Structure functions, as measured in lepton-nucleon scattering, have proven to be very useful in studying the partonic dynamics within the nucleon. However, it is experimentally difficult to separately determine the longitudinal and transverse structure functions, and consequently there are substantially less data available in particular for the longitudinal structure function. Here, we present separated structure functions for hydrogen and deuterium at low four-momentum transfer squared, Q2<1 GeV2 , and compare them with parton distribution parametrization and kT factorization approaches. While differences are found, the parametrizations generally agree with the data, even at the very low-Q2 scale of the data. The deuterium data show a smaller longitudinal structure function and a smaller ratio of longitudinal to transverse cross section, R , than the proton. This suggests either an unexpected difference in R for the proton and the neutron or a suppression of the gluonic distribution in nuclei.

Measurements of the separated longitudinal structure function F L from hydrogen and deuterium targets at low Q 2

DOE PAGES

Tvaskis, V.; Tvaskis, A.; Niculescu, I.; ...

2018-04-26

Structure functions, as measured in lepton-nucleon scattering, have proven to be very useful in studying the partonic dynamics within the nucleon. Furthermore, it is experimentally difficult to separately determine the longitudinal and transverse structure functions, and consequently there are substantially less data available in particular for the longitudinal structure function. Here, we present separated structure functions for hydrogen and deuterium at low four-momentum transfer squared, Q 2 < 1 GeV 2, and compare them with parton distribution parametrization and k T factorization approaches. While differences are found, the parametrizations generally agree with the data, even at the very low-Q 2more » scale of the data. The deuterium data show a smaller longitudinal structure function and a smaller ratio of longitudinal to transverse cross section, R, than the proton. This suggests either an unexpected difference in R for the proton and the neutron or a suppression of the gluonic distribution in nuclei.« less

Measurements of the separated longitudinal structure function F L from hydrogen and deuterium targets at low Q 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tvaskis, V.; Tvaskis, A.; Niculescu, I.

Structure functions, as measured in lepton-nucleon scattering, have proven to be very useful in studying the partonic dynamics within the nucleon. Furthermore, it is experimentally difficult to separately determine the longitudinal and transverse structure functions, and consequently there are substantially less data available in particular for the longitudinal structure function. Here, we present separated structure functions for hydrogen and deuterium at low four-momentum transfer squared, Q 2 < 1 GeV 2, and compare them with parton distribution parametrization and k T factorization approaches. While differences are found, the parametrizations generally agree with the data, even at the very low-Q 2more » scale of the data. The deuterium data show a smaller longitudinal structure function and a smaller ratio of longitudinal to transverse cross section, R, than the proton. This suggests either an unexpected difference in R for the proton and the neutron or a suppression of the gluonic distribution in nuclei.« less

Multilevel Green's function interpolation method for scattering from composite metallic and dielectric objects.

PubMed

Shi, Yan; Wang, Hao Gang; Li, Long; Chan, Chi Hou

2008-10-01

A multilevel Green's function interpolation method based on two kinds of multilevel partitioning schemes--the quasi-2D and the hybrid partitioning scheme--is proposed for analyzing electromagnetic scattering from objects comprising both conducting and dielectric parts. The problem is formulated using the surface integral equation for homogeneous dielectric and conducting bodies. A quasi-2D multilevel partitioning scheme is devised to improve the efficiency of the Green's function interpolation. In contrast to previous multilevel partitioning schemes, noncubic groups are introduced to discretize the whole EM structure in this quasi-2D multilevel partitioning scheme. Based on the detailed analysis of the dimension of the group in this partitioning scheme, a hybrid quasi-2D/3D multilevel partitioning scheme is proposed to effectively handle objects with fine local structures. Selection criteria for some key parameters relating to the interpolation technique are given. The proposed algorithm is ideal for the solution of problems involving objects such as missiles, microstrip antenna arrays, photonic bandgap structures, etc. Numerical examples are presented to show that CPU time is between O(N) and O(N log N) while the computer memory requirement is O(N).

Alignment error envelopes for single particle analysis.

PubMed

Jensen, G J

2001-01-01

To determine the structure of a biological particle to high resolution by electron microscopy, image averaging is required to combine information from different views and to increase the signal-to-noise ratio. Starting from the number of noiseless views necessary to resolve features of a given size, four general factors are considered that increase the number of images actually needed: (1) the physics of electron scattering introduces shot noise, (2) thermal motion and particle inhomogeneity cause the scattered electrons to describe a mixture of structures, (3) the microscope system fails to usefully record all the information carried by the scattered electrons, and (4) image misalignment leads to information loss through incoherent averaging. The compound effect of factors 2-4 is approximated by the product of envelope functions. The problem of incoherent image averaging is developed in detail through derivation of five envelope functions that account for small errors in 11 "alignment" parameters describing particle location, orientation, defocus, magnification, and beam tilt. The analysis provides target error tolerances for single particle analysis to near-atomic (3.5 A) resolution, and this prospect is shown to depend critically on image quality, defocus determination, and microscope alignment. Copyright 2001 Academic Press.

The Lγ Phase of Pulmonary Surfactant.

PubMed

Kumar, Kamlesh; Chavarha, Mariya; Loney, Ryan W; Weiss, Thomas M; Rananavare, Shankar B; Hall, Stephen B

2018-06-05

To determine how different components affect the structure of pulmonary surfactant, we measured X-ray scattering by samples derived from calf surfactant. The surfactant phospholipids demonstrated the essential characteristics of the L γ phase: a unit cell with a lattice constant appropriate for two bilayers, and crystalline chains detected by wide-angle X-ray scattering (WAXS). The electron density profile, obtained from scattering by oriented films at different relative humidities (70-97%), showed that the two bilayers, arranged as mirror images, each contain two distinct leaflets with different thicknesses and profiles. The detailed structures suggest one ordered leaflet that would contain crystalline chains and one disordered monolayer likely to contain the anionic compounds, which constitute ∼10% of the surfactant phospholipids. The spacing and temperature dependence detected by WAXS fit with an ordered leaflet composed of dipalmitoyl phosphatidylcholine. Physiological levels of cholesterol had no effect on this structure. Removing the anionic phospholipids prevented formation of the L γ phase. The cationic surfactant proteins inhibited L γ structures, but at levels unlikely related to charge. Because the L γ phase, if arranged properly, could produce a self-assembled ordered interfacial monolayer, the structure could have important functional consequences. Physiological levels of the proteins, however, inhibit formation of the L γ structures at high relative humidities, making their physiological significance uncertain.

Development of In-situ Resonant Soft X-ray Scattering for Soft Materials at Advanced Light Source

NASA Astrophysics Data System (ADS)

Wang, Cheng; Hexemer, Alexander; Young, Anthony; Padmore, Howard

2014-03-01

Resonant Soft X-ray Scattering was developed at ALS over the past a few years. It combines soft x-ray spectroscopy with x-ray scattering and offers statistical information for 3D chemical morphology over a large sample area. Its unique chemical sensitivity, large accessible size scale, polarization control and high coherence make it a powerful tool for mesoscale chemical/morphological structure characterization for many classes of materials. However, in order to study sciences in naturally occurring conditions, we need to overcome the sample limitations set by the low penetration depth of soft x-rays and requirement of high vacuum. Adapting to the evolving environmental cell designs utilized increasingly in the Electron Microscopy community, we will report our development of customize design liquid/gas environmental cells that will enable soft x-ray scattering experiments on biological, electro-chemical, self-assembly, and hierarchical functional systems in both static and dynamic fashion. Initial RSoXS result of solar fuel membrane assembly/fuel-cell membrane structure in wet cell will be presented.

Characterizing the Atomic Structure in Low Concentrations of Weakly Ordered, Weakly Scattering Materials Using the Pair Distribution Function

NASA Astrophysics Data System (ADS)

Terban, Maxwell W.

Nanoscale structural characterization is critical to understanding the physical underpinnings of properties and behavior in materials with technological applications. The work herein shows how the pair distribution function technique can be applied to x-ray total scattering data for material systems which weakly scatter x-rays, a typically difficult task due to the poor signal-to-noise obtained from the structures of interest. Characterization and structural modeling are demonstrated for a variety of molecular and porous systems, along with the detection and characterization of disordered, minority phases and components. In particular, reliable detection and quantitative analysis are demonstrated for nanocrystals of an active pharmaceutical ingredient suspended in dilute solution down to a concentration of 0.25 wt. %, giving a practical limit of detection for ordered nanoscale phases within a disordered matrix. Further work shows that minority nanocrystalline phases can be detected, fingerprinted, and modeled for mixed crystalline and amorphous systems of small molecules and polymers. The crystallization of amorphous lactose is followed under accelerated aging conditions. Melt quenching is shown to produce a different local structure than spray drying or freeze drying, along with increased resistance to crystallization. The initial phases which form in the spray dried formulation are identified as a mixture of polymorphs different from the final alpha-lactose monohydrate form. Hard domain formation in thermoplastic polyurethanes is also characterized as a function of methylene diphenyl diisocyanate and butanediol component ratio, showing that distinct and different hard phase structures can form and are solved by indexing with structures derived from molecular dynamics relaxation. In both cases, phase fractions can be quantified in the mixed crystalline and amorphous systems by fitting with both standards or structure models. Later chapters, demonstrate pair distribution characterization of particle incorporation, structure, and synthesis of nanoporous materials. Nanoparticle size distributions are extracted from platinum nanoparticles nucleating within a zeolite matrix through structural modeling, and validated by transmission electron microscope studies. The structure of zirconium phosphonate-phosphate unconventional metal organic framework is determined to consist of turbostratically disordered nanocrystalline layers of Zr-phenylphosphonate, and the local environment of terbium intercalated between the layers is found to resemble the local environment in scheelite-type terbium phosphate. Finally, the early stages of reaction between aqueous zinc dinitrate hexahydrate and methanolic 2-methylimidazole are characterized using in situ total scattering measurements, showing that secondary building units of tetrahedrally coordinated by 2-methylimidazole initially form upon reaction. Overall, the methodologies are developed and applied toward phase detection, identification, solution, and behavior in pharmaceuticals, polymers, and nanoporous materials along with advice for carrying out experiments and analysis on such materials such that they can be extended to other similar systems.

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter.

PubMed

Johnson, W R; Nilsen, J

2016-03-01

The influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity and also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter

DOE PAGES

Johnson, W. R.; Nilsen, J.

2016-03-14

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity andmore » also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.« less

Quasiparticle Scattering in Type-II Weyl semimetal MoTe₂.

PubMed

Lin, Chun-Liang; Arafune, Ryuichi; Minamitani, Emi; Kawai, Maki; Takagi, Noriaki

2018-01-30

The electronic structure of type-II Weyl semimetal molybdenum ditelluride (MoTe₂) is studied by using scanning tunneling microscopy and density functional theory calculations. Through measuring energy-dependent quasiparticle interference (QPI) patterns with a cryogenic scanning tunneling microscope, several characteristic features are found in the QPI patterns. Two of them arise from the Weyl semimetal nature; one is the topological Fermi arc surface state and the other can be assigned to be a Weyl point. The remaining structures are derived from the scatterings relevant to the bulk electronic states. The findings lead to thorough understanding of the topological electronic structure of type-II Weyl semimetal MoTe₂. © 2018 IOP Publishing Ltd.

Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111)

NASA Astrophysics Data System (ADS)

Nihill, Kevin J.; Hund, Zachary M.; Muzas, Alberto; Díaz, Cristina; del Cueto, Marcos; Frankcombe, Terry; Plymale, Noah T.; Lewis, Nathan S.; Martín, Fernando; Sibener, S. J.

2016-08-01

Fundamental details concerning the interaction between H2 and CH3-Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H2 and D2 from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H2 compared to the strong RID features observed for D2 over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH3-Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H2 and D2 have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H2 (D2) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H2(D2)/CH3-Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H2 with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

An Evaluation of the Scattering Law for Light and Heavy Water in ENDF-6 Format, Based on Experimental Data and Molecular Dynamics

NASA Astrophysics Data System (ADS)

Márquez Damián, J. I.; Granada, J. R.; Malaspina, D. C.

2014-04-01

In this work we present an evaluation in ENDF-6 format of the scattering law for light and heavy water computed using the LEAPR module of NJOY99. The models used in this evaluation are based on experimental data on light water dynamics measured by Novikov, partial structure factors obtained by Soper, and molecular dynamics calculations performed with GROMACS using a reparameterized version of the flexible SPC model by Toukan and Rahman. The models use the Egelstaff-Schofield diffusion equation for translational motion, and a continuous spectrum calculated from the velocity autocorrelation function computed with GROMACS. The scattering law for H in H2O is computed using the incoherent approximation, and the scattering law D and O in D2O are computed using the Sköld approximation for coherent scattering. The calculations show significant improvement over ENDF/B-VI and ENDF/B-VII when compared with measurements of the total cross section, differential scattering experiments and quasi-elastic neutron scattering experiments (QENS).

Sub-diffusive scattering parameter maps recovered using wide-field high-frequency structured light imaging.

PubMed

Kanick, Stephen Chad; McClatchy, David M; Krishnaswamy, Venkataramanan; Elliott, Jonathan T; Paulsen, Keith D; Pogue, Brian W

2014-10-01

This study investigates the hypothesis that structured light reflectance imaging with high spatial frequency patterns [Formula: see text] can be used to quantitatively map the anisotropic scattering phase function distribution [Formula: see text] in turbid media. Monte Carlo simulations were used in part to establish a semi-empirical model of demodulated reflectance ([Formula: see text]) in terms of dimensionless scattering [Formula: see text] and [Formula: see text], a metric of the first two moments of the [Formula: see text] distribution. Experiments completed in tissue-simulating phantoms showed that simultaneous analysis of [Formula: see text] spectra sampled at multiple [Formula: see text] in the frequency range [0.05-0.5] [Formula: see text] allowed accurate estimation of both [Formula: see text] in the relevant tissue range [0.4-1.8] [Formula: see text], and [Formula: see text] in the range [1.4-1.75]. Pilot measurements of a healthy volunteer exhibited [Formula: see text]-based contrast between scar tissue and surrounding normal skin, which was not as apparent in wide field diffuse imaging. These results represent the first wide-field maps to quantify sub-diffuse scattering parameters, which are sensitive to sub-microscopic tissue structures and composition, and therefore, offer potential for fast diagnostic imaging of ultrastructure on a size scale that is relevant to surgical applications.

Fibulin 5 Forms a Compact Dimer in Physiological Solutions*

PubMed Central

Jones, Richard P. O.; Wang, Ming-Chuan; Jowitt, Thomas A.; Ridley, Caroline; Mellody, Kieran T.; Howard, Marjorie; Wang, Tao; Bishop, Paul N.; Lotery, Andrew J.; Kielty, Cay M.; Baldock, Clair; Trump, Dorothy

2009-01-01

Fibulin 5 is a 52-kDa calcium-binding epidermal growth factor (cbEGF)-rich extracellular matrix protein that is essential for the formation of elastic tissues. Missense mutations in fibulin 5 cause the elastin disorder cutis laxa and have been associated with age-related macular degeneration, a leading cause of blindness. We investigated the structure, hydrodynamics, and oligomerization of fibulin 5 using small angle x-ray scattering, EM, light scattering, circular dichroism, and sedimentation. Compact structures for the monomer were determined by small angle x-ray scattering and EM, and are supported by close agreement between the theoretical sedimentation of the structures and the experimental sedimentation of the monomer in solution. EM showed that monomers associate around a central cavity to form a dimer. Light scattering and equilibrium sedimentation demonstrated that the equilibrium between the monomer and the dimer is dependent upon NaCl and Ca2+ concentrations and that the dimer is dominant under physiological conditions. The dimerization of fragments containing just the cbEGF domains suggests that intermolecular interactions between cbEGFs cause dimerization of fibulin 5. It is possible that fibulin 5 functions as a dimer during elastinogenesis or that dimerization may provide a method for limiting interactions with binding partners such as tropoelastin. PMID:19617354

Structural and magnetic properties of multi-core nanoparticles analysed using a generalised numerical inversion method

PubMed Central

Bender, P.; Bogart, L. K.; Posth, O.; Szczerba, W.; Rogers, S. E.; Castro, A.; Nilsson, L.; Zeng, L. J.; Sugunan, A.; Sommertune, J.; Fornara, A.; González-Alonso, D.; Barquín, L. Fernández; Johansson, C.

2017-01-01

The structural and magnetic properties of magnetic multi-core particles were determined by numerical inversion of small angle scattering and isothermal magnetisation data. The investigated particles consist of iron oxide nanoparticle cores (9 nm) embedded in poly(styrene) spheres (160 nm). A thorough physical characterisation of the particles included transmission electron microscopy, X-ray diffraction and asymmetrical flow field-flow fractionation. Their structure was ultimately disclosed by an indirect Fourier transform of static light scattering, small angle X-ray scattering and small angle neutron scattering data of the colloidal dispersion. The extracted pair distance distribution functions clearly indicated that the cores were mostly accumulated in the outer surface layers of the poly(styrene) spheres. To investigate the magnetic properties, the isothermal magnetisation curves of the multi-core particles (immobilised and dispersed in water) were analysed. The study stands out by applying the same numerical approach to extract the apparent moment distributions of the particles as for the indirect Fourier transform. It could be shown that the main peak of the apparent moment distributions correlated to the expected intrinsic moment distribution of the cores. Additional peaks were observed which signaled deviations of the isothermal magnetisation behavior from the non-interacting case, indicating weak dipolar interactions. PMID:28397851

On the interplay between phonon-boundary scattering and phonon-point-defect scattering in SiGe thin films

NASA Astrophysics Data System (ADS)

Iskandar, A.; Abou-Khalil, A.; Kazan, M.; Kassem, W.; Volz, S.

2015-03-01

This paper provides theoretical understanding of the interplay between the scattering of phonons by the boundaries and point-defects in SiGe thin films. It also provides a tool for the design of SiGe-based high-efficiency thermoelectric devices. The contributions of the alloy composition, grain size, and film thickness to the phonon scattering rate are described by a model for the thermal conductivity based on the single-mode relaxation time approximation. The exact Boltzmann equation including spatial dependence of phonon distribution function is solved to yield an expression for the rate at which phonons scatter by the thin film boundaries in the presence of the other phonon scattering mechanisms. The rates at which phonons scatter via normal and resistive three-phonon processes are calculated by using perturbation theories with taking into account dispersion of confined acoustic phonons in a two dimensional structure. The vibrational parameters of the model are deduced from the dispersion of confined acoustic phonons as functions of temperature and crystallographic direction. The accuracy of the model is demonstrated with reference to recent experimental investigations regarding the thermal conductivity of single-crystal and polycrystalline SiGe films. The paper describes the strength of each of the phonon scattering mechanisms in the full temperature range. Furthermore, it predicts the alloy composition and film thickness that lead to minimum thermal conductivity in a single-crystal SiGe film, and the alloy composition and grain size that lead to minimum thermal conductivity in a polycrystalline SiGe film.

Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

PubMed

Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald

2016-02-01

A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

Using seismic coda waves to resolve intrinsic and scattering attenuation

NASA Astrophysics Data System (ADS)

Wang, W.; Shearer, P. M.

2016-12-01

Seismic attenuation is caused by two factors, scattering and intrinsic absorption. Characterizing scattering and absorbing properties and the power spectrum of crustal heterogeneity is a fundamental problem for informing strong ground motion estimates at high frequencies, where scattering and attenuation effects are critical. Determining the relative amount of attenuation caused by scattering and intrinsic absorption has been a long-standing problem in seismology. The wavetrain following the direct body wave phases is called the coda, which is caused by scattered energy. Many studies have analyzed the coda of local events to constrain crustal and upper-mantle scattering strength and intrinsic attenuation. Here we examine two popular attenuation inversion methods, the Multiple Lapse Time Window Method (MLTWM) and the Coda Qc Method. First, based on our previous work on California attenuation structure, we apply an efficient and accurate method, the Monte Carlo Approach, to synthesize seismic envelope functions. We use this code to generate a series of synthetic data based on several complex and realistic forward models. Although the MLTWM assumes a uniform whole space, we use the MLTWM to invert for both scattering and intrinsic attenuation from the synthetic data to test how accurately it can recover the attenuation models. Results for the coda Qc method depend on choices for the length and starting time of the coda-wave time window. Here we explore the relation between the inversion results for Qc, the windowing parameters, and the intrinsic and scattering Q structure of our synthetic model. These results should help assess the practicality and accuracy of the Multiple Lapse Time Window Method and Coda Qc Method when applied to realistic crustal velocity and attenuation models.

Scattering and the Point Spread Function of the New Generation Space Telescope

NASA Technical Reports Server (NTRS)

Schreur, Julian J.

1996-01-01

Preliminary design work on the New Generation Space Telescope (NGST) is currently under way. This telescope is envisioned as a lightweight, deployable Cassegrain reflector with an aperture of 8 meters, and an effective focal length of 80 meters. It is to be folded into a small-diameter package for launch by an Atlas booster, and unfolded in orbit. The primary is to consist of an octagon with a hole at the center, and with eight segments arranged in a flower petal configuration about the octagon. The comers of the petal-shaped segments are to be trimmed so that the package will fit atop the Atlas booster. This mirror, along with its secondary will focus the light from a point source into an image which is spread from a point by diffraction effects, figure errors, and scattering of light from the surface. The distribution of light in the image of a point source is called a point spread function (PSF). The obstruction of the incident light by the secondary mirror and its support structure, the trimmed corners of the petals, and the grooves between the segments all cause the diffraction pattern characterizing an ideal point spread function to be changed, with the trimmed comers causing the rings of the Airy pattern to become broken up, and the linear grooves causing diffraction spikes running radially away from the central spot, or Airy disk. Any figure errors the mirror segments may have, or any errors in aligning the petals with the central octagon will also spread the light out from the ideal point spread function. A point spread function for a mirror the size of the NGST and having an incident wavelength of 900 nm is considered. Most of the light is confined in a circle with a diameter of 0.05 arc seconds. The ring pattern ranges in intensity from 10(exp -2) near the center to 10(exp -6) near the edge of the plotted field, and can be clearly discerned in a log plot of the intensity. The total fraction of the light scattered from this point spread function is called the total integrated scattering (TIS), and the fraction remaining is called the Strehl ratio. The angular distribution of the scattered light is called the angle resolved scattering (ARS), and it shows a strong spike centered on a scattering angle of zero, and a broad , less intense distribution at larger angles. It is this scattered light, and its effect on the point spread function which is the focus of this study.

Atomic and Molecular Beam Scattering: Characterizing Structure and Dynamics of Hybrid Organic-Semiconductor Interfaces and Introducing Novel Isotope Separation Techniques

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an organic-functionalized semiconductor interface. Aside from their use as probes for surface structure and dynamics, atomic beam sources are also demonstrated to enable the efficient separation of gaseous mixtures of isotopes by means of diffraction and differential condensation. In the former method, the kinematic conditions for elastic diffraction result in an incident beam of natural abundance neon diffracting into isotopically distinct angles, resulting in the enrichment of a desired isotope; this purification can be improved by exploiting the difference in arrival times of the two isotopes at a given final angle. In the latter method, the identical incident velocities of coexpanded isotopes lead to minor but important differences in their incident kinetic energies, and thus their probability of adsorbing on a sufficiently cold surface, resulting in preferential condensation of a given isotope that depends on the energy of the incident beam. Both of these isotope separation techniques are made possible by the narrow velocity distribution and velocity seeding effect offered only by high-Mach number supersonic beam sources. These experiments underscore the utility of supersonically expanded atomic and molecular beam sources as both extraordinarily precise probes of surface structure and dynamics and as a means for high-throughput, non-dissociative isotopic enrichment methods.

Sub-pixel accuracy thickness calculation of poultry fillets from scattered laser profiles

NASA Astrophysics Data System (ADS)

Jing, Hansong; Chen, Xin; Tao, Yang; Zhu, Bin; Jin, Fenghua

2005-11-01

A laser range imaging system based on the triangulation method was designed and implemented for online high-resolution thickness calculation of poultry fillets. A laser pattern was projected onto the surface of the chicken fillet for calculation of the thickness of the meat. Because chicken fillets are relatively loosely-structured material, a laser light easily penetrates the meat, and scattering occurs both at and under the surface. When laser light is scattered under the surface it is reflected back and further blurs the laser line sharpness. To accurately calculate the thickness of the object, the light transportation has to be considered. In the system, the Bidirectional Reflectance Distribution Function (BSSRDF) was used to model the light transportation and the light pattern reflected into the cameras. BSSRDF gives the reflectance of a target as a function of illumination geometry and viewing geometry. Based on this function, an empirical method has been developed and it has been proven that this method can be used to accurately calculate the thickness of the object from a scattered laser profile. The laser range system is designed as a sub-system that complements the X-ray bone inspection system for non-invasive detection of hazardous materials in boneless poultry meat with irregular thickness.

Nanometal Skin of Plasmonic Heterostructures for Highly Efficient Near-Field Scattering Probes

NASA Astrophysics Data System (ADS)

Zito, Gianluigi; Rusciano, Giulia; Vecchione, Antonio; Pesce, Giuseppe; di Girolamo, Rocco; Malafronte, Anna; Sasso, Antonio

2016-08-01

In this work, atomic force microscopy probes are functionalized by virtue of self-assembling monolayers of block copolymer (BCP) micelles loaded either with clusters of silver nanoparticles or bimetallic heterostructures consisting of mixed species of silver and gold nanoparticles. The resulting self-organized patterns allow coating the tips with a sort of nanometal skin made of geometrically confined nanoislands. This approach favors the reproducible engineering and tuning of the plasmonic properties of the resulting structured tip by varying the nanometal loading of the micelles. The newly conceived tips are applied for experiments of tip-enhanced Raman scattering (TERS) spectroscopy and scattering-type scanning near-field optical microscopy (s-SNOM). TERS and s-SNOM probe characterizations on several standard Raman analytes and patterned nanostructures demonstrate excellent enhancement factor with the possibility of fast scanning and spatial resolution <12 nm. In fact, each metal nanoisland consists of a multiscale heterostructure that favors large scattering and near-field amplification. Then, we verify the tips to allow challenging nongap-TER spectroscopy on thick biosamples. Our approach introduces a synergistic chemical functionalization of the tips for versatile inclusion and delivery of plasmonic nanoparticles at the tip apex, which may promote the tuning of the plasmonic properties, a large enhancement, and the possibility of adding new degrees of freedom for tip functionalization.

X-ray and neutron total scattering analysis of Hy·(Bi0.2Ca0.55Sr0.25)(Ag0.25Na0.75)Nb3O10·xH2O perovskite nanosheet booklets with stacking disorder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Metz, Peter; Koch, Robert; Cladek, Bernadette

Ion-exchanged Aurivillius materials form perovskite nanosheet booklets wherein well-defined bi-periodic sheets, with ~11.5 Å thickness, exhibit extensive stacking disorder. The perovskite layer contents were defined initially using combined synchrotron X-ray and neutron Rietveld refinement of the parent Aurivillius structure. The structure of the subsequently ion-exchanged material, which is disordered in its stacking sequence, is analyzed using both pair distribution function (PDF) analysis and recursive method simulations of the scattered intensity. Combined X-ray and neutron PDF refinement of supercell stacking models demonstrates sensitivity of the PDF to both perpendicular and transverse stacking vector components. Further, hierarchical ensembles of stacking models weightedmore » by a standard normal distribution are demonstrated to improve PDF fit over 1–25 Å. Recursive method simulations of the X-ray scattering profile demonstrate agreement between the real space stacking analysis and more conventional reciprocal space methods. The local structure of the perovskite sheet is demonstrated to relax only slightly from the Aurivillius structure after ion exchange.« less

Characterization of the transport properties of channel delta-doped structures by light-modulated Shubnikov-de Haas measurements

NASA Technical Reports Server (NTRS)

Mena, R. A.; Schacham, S. E.; Haugland, E. J.; Alterovitz, S. A.; Young, P. G.; Bibyk, S. B.; Ringel, S. A.

1995-01-01

The transport properties of channel delta-doped quantum well structures were characterized by conventional Hall effect and light-modulated Shubnikov-de Haas (SdH) effect measurements. The large number of carriers that become available due to the delta-doping of the channel, leads to an apparent degeneracy in the well. As a result of this degeneracy, the carrier mobility remains constant as a function of temperature from 300 K down to 1.4 K. The large amount of impurity scattering, associated with the overlap of the charge carriers and the dopants, resulted in low carrier mobilities and restricted the observation of the oscillatory magneto-resistance used to characterize the two-dimensional electron gas (2DEG) by conventional SdH measurements. By light-modulating the carriers, we were able to observe the SdH oscillation at low magnetic fields, below 1.4 tesla, and derive a value for the quantum scattering time. Our results for the ratio of the transport and quantum scattering times are lower than those previously measured for similar structures using much higher magnetic fields.

Role of solution structure in self-assembly of conjugated block copolymer thin films

DOE PAGES

Brady, Michael A.; Ku, Sung -Yu; Perez, Louis A.; ...

2016-10-24

Conjugated block copolymers provide a pathway to achieve thermally stable nanostructured thin films for organic solar cells. We characterized the structural evolution of poly(3-hexylthiophene)- block-poly(diketopyrrolopyrrole–terthiophene) (P3HT- b-DPPT-T) from solution to nanostructured thin films. Aggregation of the DPPT-T block of P3HT- b-DPPT-T was found in solution by small-angle X-ray scattering with the P3HT block remaining well-solvated. The nanostructure in thin films was determined using a combination of wide and small-angle X-ray scattering techniques as a function of processing conditions. The structure in solution controlled the initial nanostructure in spin-cast thin films, allowing subsequent thermal annealing processes to further improve the ordering.more » In contrast to the results for thin films, nanostructural ordering was not observed in the bulk samples by small-angle X-ray scattering. Finally, these results suggest the importance of controlling solvent induced aggregation in forming nanostructured thin films of conjugated block copolymers.« less

Role of solution structure in self-assembly of conjugated block copolymer thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brady, Michael A.; Ku, Sung -Yu; Perez, Louis A.

Conjugated block copolymers provide a pathway to achieve thermally stable nanostructured thin films for organic solar cells. We characterized the structural evolution of poly(3-hexylthiophene)- block-poly(diketopyrrolopyrrole–terthiophene) (P3HT- b-DPPT-T) from solution to nanostructured thin films. Aggregation of the DPPT-T block of P3HT- b-DPPT-T was found in solution by small-angle X-ray scattering with the P3HT block remaining well-solvated. The nanostructure in thin films was determined using a combination of wide and small-angle X-ray scattering techniques as a function of processing conditions. The structure in solution controlled the initial nanostructure in spin-cast thin films, allowing subsequent thermal annealing processes to further improve the ordering.more » In contrast to the results for thin films, nanostructural ordering was not observed in the bulk samples by small-angle X-ray scattering. Finally, these results suggest the importance of controlling solvent induced aggregation in forming nanostructured thin films of conjugated block copolymers.« less

Observation of hard scattering in photoproduction events with a large rapidity gap at HERA

NASA Astrophysics Data System (ADS)

Derrick, M.; Krakauer, D.; Magill, S.; Musgrave, B.; Repond, J.; Schlereth, J.; Stanek, R.; Talaga, R. L.; Thron, J.; Arzarello, F.; Ayad, R.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Bruni, P.; Cara Romeo, G.; Castellini, G.; Chiarini, M.; Cifarelli, L.; Cindolo, F.; Ciralli, F.; Contin, A.; D'Auria, S.; Frasconi, F.; Gialas, I.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Nemoz, C.; Palmonari, F.; Polini, A.; Sartorelli, G.; Timellini, R.; Zamora Garcia, Y.; Zichichi, A.; Bargende, A.; Crittenden, J.; Desch, K.; Diekmann, B.; Doeker, T.; Eckert, M.; Feld, L.; Frey, A.; Geerts, M.; Geitz, G.; Grothe, M.; Hartmann, H.; Haun, D.; Heinloth, K.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Mari, S. M.; Mass, A.; Mengel, S.; Mollen, J.; Paul, E.; Rembser, Ch.; Schattevoy, R.; Schramm, D.; Stamm, J.; Wedemeyer, R.; Campbell-Robson, S.; Cassidy, A.; Dyce, N.; Foster, B.; George, S.; Gilmore, R.; Heath, G. P.; Heath, H. F.; Llewellyn, T. J.; Morgado, C. J. S.; Norman, D. J. P.; O'Mara, J. A.; Tapper, R. J.; Wilson, S. S.; Yoshida, R.; Rau, R. R.; Arneodo, M.; Iannotti, L.; Schioppa, M.; Susinno, G.; Bernstein, A.; Caldwell, A.; Parsons, J. A.; Ritz, S.; Sciulli, F.; Straub, P. B.; Wai, L.; Yang, S.; Zhu, Q.; Borzemski, P.; Chwastowski, J.; Eskreys, A.; Piotrzkowski, K.; Zachara, M.; Zawiejski, L.; Adamczyk, L.; Bednarek, B.; Eskreys, K.; Jeleń, K.; Kisielewska, D.; Kowalski, T.; Rulikowska-Zarȩbska, E.; Suszycki, L.; Zajaç, J.; Kotański, A.; Przybycień, M.; Bauerdick, L. A. T.; Behrens, U.; Bienlein, J. K.; Böttcher, S.; Coldewey, C.; Drews, G.; Flasiński, M.; Gilkinson, D. J.; Göttlicher, P.; Gutjahr, B.; Haas, T.; Hain, W.; Hasell, D.; Heßling, H.; Hultschig, H.; Iga, Y.; Joos, P.; Kasemann, M.; Klanner, R.; Koch, W.; Köpke, L.; Kötz, U.; Kowalski, H.; Kröger, W.; Krüger, J.; Labs, J.; Ladage, A.; Löhr, B.; Löwe, M.; Lüke, D.; Mańczak, O.; Ng, J. S. T.; Nickel, S.; Notz, D.; Ohrenberg, K.; Roco, M.; Rohde, M.; Roldán, J.; Schneekloth, U.; Schulz, W.; Selonke, F.; Stiliaris, E.; Voß, T.; Westphal, D.; Wolf, G.; Youngman, C.; Grabosch, H. J.; Leich, A.; Meyer, A.; Rethfeldt, C.; Schlenstedt, S.; Barbagli, G.; Pelfer, P.; Anzivino, G.; Maccarrone, G.; De Pasquale, S.; Qian, S.; Votano, L.; Bamberger, A.; Freidhof, A.; Poser, T.; Söldner-Rembold, S.; Schroeder, J.; Theisen, G.; Trefzger, T.; Brook, N. H.; Bussey, P. J.; Doyle, A. T.; Fleck, I.; Jamieson, V. A.; Saxon, D. H.; Utley, M. L.; Wilson, A. S.; Dannemann, A.; Holm, U.; Horstmann, D.; Kammerlocher, H.; Krebs, B.; Neumann, T.; Sinkus, R.; Wick, K.; Badura, E.; Burow, B. D.; Fürtjes, A.; Hagge, L.; Lohrmann, E.; Mainusch, J.; Milewski, J.; Nakahata, M.; Pavel, N.; Poelz, G.; Schott, W.; Terron, J.; Zetsche, F.; Bacon, T. C.; Beuselinck, R.; Butterworth, I.; Gallo, E.; Harris, V. L.; Hung, B. H.; Long, K. R.; Miller, D. B.; Morawitz, P. P. O.; Prinias, A.; Sedgbeer, J. K.; Whitfield, A. F.; Mallik, U.; McCliment, E.; Wang, M. Z.; Wang, S. M.; Wu, J. T.; Zhang, Y.; Cloth, P.; Filges, D.; An, S. H.; Hong, S. M.; Nam, S. W.; Park, S. K.; Suh, M. H.; Yon, S. H.; Imlay, R.; Kartik, S.; Kim, H.-J.; McNeil, R. R.; Metcalf, W.; Nadendla, V. K.; Barreiro, F.; Cases, G.; Graciani, R.; Hernández, J. M.; Hervás, L.; Labarga, L.; del Peso, J.; Puga, J.; de Trocóniz, J. F.; Smith, G. R.; Corriveau, F.; Hanna, D. S.; Hartmann, J.; Hung, L. W.; Lim, J. N.; Matthews, C. G.; Patel, P. M.; Sinclair, L. E.; Stairs, D. G.; Laurent, M. St.; Ullmann, R.; Zacek, G.; Bashkirov, V.; Dolgoshein, B. A.; Stifutkin, A.; Bashindzhagyan, G. L.; Ermolov, P. F.; Gladilin, L. K.; Golubkov, Y. A.; Kobrin, V. D.; Kuzmin, V. A.; Proskuryakov, A. S.; Savin, A. A.; Shcheglova, L. M.; Solomin, A. N.; Zotov, N. P.; Bentvelsen, S.; Botje, M.; Chlebana, F.; Dake, A.; Engelen, J.; de Jong, P.; de Kamps, M.; Kooijman, P.; Kruse, A.; O'Dell, V.; Tenner, A.; Tiecke, H.; Verkerke, W.; Vreeswijk, M.; Wiggers, L.; de Wolf, E.; van Woudenberg, R.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Honscheid, K.; Li, C.; Ling, T. Y.; McLean, K. W.; Murray, W. N.; Park, I. H.; Romanowski, T. A.; Seidlein, R.; Bailey, D. S.; Blair, G. A.; Byrne, A.; Cashmore, R. J.; Cooper-Sarkar, A. M.; Daniels, D.; Devenish, R. C. E.; Harnew, N.; Lancaster, M.; Luffman, P. E.; Lindemann, L.; McFall, J.; Nath, C.; Quadt, A.; Uijterwaal, H.; Walczak, R.; Wilson, F. F.; Yip, T.; Abbiendi, G.; Bertolin, A.; Brugnera, R.; Carlin, R.; Dal Corso, F.; De Giorgi, M.; Dosselli, U.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Voci, C.; Bulmahn, J.; Butterworth, J. M.; Feild, R. G.; Oh, B. Y.; Whitmore, J. J.; D'Agostini, G.; Iori, M.; Marini, G.; Mattioli, M.; Nigro, A.; Tassi, E.; Hart, J. C.; McCubbin, N. A.; Prytz, K.; Shah, T. P.; Short, T. L.; Barberis, E.; Cartiglia, N.; Dubbs, T.; Heusch, C.; Van Hook, M.; Hubbard, B.; Lockman, W.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; Biltzinger, J.; Seifert, R. J.; Walenta, A. H.; Zech, G.; Abramowicz, H.; Briskin, G.; Dagan, S.; Levy, A.; Hasegawa, T.; Hazumi, M.; Ishii, T.; Kuze, M.; Mine, S.; Nagasawa, Y.; Nagira, T.; Nakao, M.; Suzuki, I.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; Chiba, M.; Hamatsu, R.; Hirose, T.; Homma, K.; Kitamura, S.; Nagayama, S.; Nakamitsu, Y.; Cirio, R.; Costa, M.; Ferrero, M. I.; Lamberti, L.; Maselli, S.; Peroni, C.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Bandyopadhyay, D.; Benard, F.; Brkic, M.; Crombie, M. B.; Gingrich, D. M.; Hartner, G. F.; Joo, K. K.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Sampson, C. R.; Teuscher, R. J.; Catterall, C. D.; Jones, T. W.; Kaziewicz, P. B.; Lane, J. B.; Saunders, R. L.; Shulman, J.; Blankenship, K.; Kochocki, J.; Lu, B.; Mo, L. W.; Bogusz, W.; Charchuła, K.; Ciborowski, J.; Gajewski, J.; Grzelak, G.; Kasprzak, M.; Krzyżanowski, M.; Muchorowski, K.; Nowak, R. J.; Pawlak, J. M.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Żarnecki, A. F.; Adamus, M.; Eisenberg, Y.; Glasman, C.; Karshon, U.; Revel, D.; Shapira, A.; Ali, I.; Behrens, B.; Dasu, S.; Fordham, C.; Foudas, C.; Goussiou, A.; Loveless, R. J.; Reeder, D. D.; Silverstein, S.; Smith, W. H.; Tsurugai, T.; Bhadra, S.; Frisken, W. R.; Furutani, K. M.; ZEUS Collaboration

1995-02-01

Events with a large rapidity gap and total transverse energy greater than 5 GeV have been observed in quasi-real photoproduction at HERA with the ZEUS detector. The distribution of these events as a function of the γp centre of mass energy is consistent with diffractive scattering. For total transverse energies above 12 GeV, the hadronic final states show predominantly a two-jet structure with each jet having a transverse energy greater than 4 GeV. For the two-jet events, little energy flow is found outside the jets. This observation is consistent with the hard scattering of a quasi-real photon with a colourless object in the proton.

Structural dissection of human metapneumovirus phosphoprotein using small angle x-ray scattering.

PubMed

Renner, Max; Paesen, Guido C; Grison, Claire M; Granier, Sébastien; Grimes, Jonathan M; Leyrat, Cédric

2017-11-01

The phosphoprotein (P) is the main and essential cofactor of the RNA polymerase (L) of non-segmented, negative-strand RNA viruses. P positions the viral polymerase onto its nucleoprotein-RNA template and acts as a chaperone of the nucleoprotein (N), thereby preventing nonspecific encapsidation of cellular RNAs. The phosphoprotein of human metapneumovirus (HMPV) forms homotetramers composed of a stable oligomerization domain (P core ) flanked by large intrinsically disordered regions (IDRs). Here we combined x-ray crystallography of P core with small angle x-ray scattering (SAXS)-based ensemble modeling of the full-length P protein and several of its fragments to provide a structural description of P that captures its dynamic character, and highlights the presence of varyingly stable structural elements within the IDRs. We discuss the implications of the structural properties of HMPV P for the assembly and functioning of the viral transcription/replication machinery.

Insight into Evolution, Processing and Performance of Multi-length-scale Structures in Planar Heterojunction Perovskite Solar Cells.

PubMed

Huang, Yu-Ching; Tsao, Cheng-Si; Cho, Yi-Ju; Chen, Kuan-Chen; Chiang, Kai-Ming; Hsiao, Sheng-Yi; Chen, Chang-Wen; Su, Chun-Jen; Jeng, U-Ser; Lin, Hao-Wu

2015-09-04

The structural characterization correlated to the processing control of hierarchical structure of planar heterojunction perovskite layer is still incomplete due to the limitations of conventional microscopy and X-ray diffraction. This present study performed the simultaneously grazing-incidence small-angle scattering and wide-angle scattering (GISAXS/GIWAXS) techniques to quantitatively probe the hierarchical structure of the planar heterojunction perovskite solar cells. The result is complementary to the currently microscopic study. Correlation between the crystallization behavior, crystal orientation, nano- and meso-scale internal structure and surface morphology of perovskite film as functions of various processing control parameters is reported for the first time. The structural transition from the fractal pore network to the surface fractal can be tuned by the chloride percentage. The GISAXS/GIWAXS measurement provides the comprehensive understanding of concurrent evolution of the film morphology and crystallization correlated to the high performance. The result can provide the insight into formation mechanism and rational synthesis design.

Insight into Evolution, Processing and Performance of Multi-length-scale Structures in Planar Heterojunction Perovskite Solar Cells

NASA Astrophysics Data System (ADS)

Huang, Yu-Ching; Tsao, Cheng-Si; Cho, Yi-Ju; Chen, Kuan-Chen; Chiang, Kai-Ming; Hsiao, Sheng-Yi; Chen, Chang-Wen; Su, Chun-Jen; Jeng, U.-Ser; Lin, Hao-Wu

2015-09-01

The structural characterization correlated to the processing control of hierarchical structure of planar heterojunction perovskite layer is still incomplete due to the limitations of conventional microscopy and X-ray diffraction. This present study performed the simultaneously grazing-incidence small-angle scattering and wide-angle scattering (GISAXS/GIWAXS) techniques to quantitatively probe the hierarchical structure of the planar heterojunction perovskite solar cells. The result is complementary to the currently microscopic study. Correlation between the crystallization behavior, crystal orientation, nano- and meso-scale internal structure and surface morphology of perovskite film as functions of various processing control parameters is reported for the first time. The structural transition from the fractal pore network to the surface fractal can be tuned by the chloride percentage. The GISAXS/GIWAXS measurement provides the comprehensive understanding of concurrent evolution of the film morphology and crystallization correlated to the high performance. The result can provide the insight into formation mechanism and rational synthesis design.

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 structure of aqueous glasses over a broad temperature and length scale, leading to an improved understanding of the mechanisms of temperature- and water-induced (de)stabilization of various systems, including proteins, pharmaceuticals, and biological objects.

Analysis of MUSIC-type imaging functional for single, thin electromagnetic inhomogeneity in limited-view inverse scattering problem

NASA Astrophysics Data System (ADS)

Ahn, Chi Young; Jeon, Kiwan; Park, Won-Kwang

2015-06-01

This study analyzes the well-known MUltiple SIgnal Classification (MUSIC) algorithm to identify unknown support of thin penetrable electromagnetic inhomogeneity from scattered field data collected within the so-called multi-static response matrix in limited-view inverse scattering problems. The mathematical theories of MUSIC are partially discovered, e.g., in the full-view problem, for an unknown target of dielectric contrast or a perfectly conducting crack with the Dirichlet boundary condition (Transverse Magnetic-TM polarization) and so on. Hence, we perform further research to analyze the MUSIC-type imaging functional and to certify some well-known but theoretically unexplained phenomena. For this purpose, we establish a relationship between the MUSIC imaging functional and an infinite series of Bessel functions of integer order of the first kind. This relationship is based on the rigorous asymptotic expansion formula in the existence of a thin inhomogeneity with a smooth supporting curve. Various results of numerical simulation are presented in order to support the identified structure of MUSIC. Although a priori information of the target is needed, we suggest a least condition of range of incident and observation directions to apply MUSIC in the limited-view problem.

Seismic imaging of Q structures by a trans-dimensional coda-wave analysis

NASA Astrophysics Data System (ADS)

Takahashi, Tsutomu

2017-04-01

Wave scattering and intrinsic attenuation are important processes to describe incoherent and complex wave trains of high frequency seismic wave (>1Hz). The multiple lapse time window analysis (MLTWA) has been used to estimate scattering and intrinsic Q values by assuming constant Q in a study area (e.g., Hoshiba 1993). This study generalizes this MLTWA to estimate lateral variations of Q values under the Bayesian framework in dimension variable space. Study area is partitioned into small areas by means of the Voronoi tessellation. Scattering and intrinsic Q in each small area are constant. We define a misfit function for spatiotemporal variations of wave energy as with the original MLTWA, and maximize the posterior probability with changing not only Q values but the number and spatial layout of the Voronoi cells. This maximization is conducted by means of the reversible jump Markov chain Monte Carlo (rjMCMC) (Green 1995) since the number of unknown parameters (i.e., dimension of posterior probability) is variable. After a convergence to the maximum posterior, we estimate Q structures from the ensemble averages of MCMC samples around the maximum posterior probability. Synthetic tests showed stable reconstructions of input structures with reasonable error distributions. We applied this method for seismic waveform data recorded by ocean bottom seismograms at the outer-rise area off Tohoku, and estimated Q values at 4-8Hz, 8-16Hz and 16-32Hz. Intrinsic Q are nearly constant at all frequency bands, and scattering Q shows two distinct strong scattering regions at petit spot area and high seismicity area. These strong scattering are probably related to magma inclusions and fractured structure, respectively. Difference between these two areas becomes clear at high frequencies. It means that scale dependences of inhomogeneities or smaller scale inhomogeneity is important to discuss medium property and origins of structural variations. While the generalized MLTWA is based on a classical waveform modeling in constant Q medium, this method can be a fundamental basis for Q structure imaging in the crust.

Application of wavefield imaging to characterize scattering from artificial and impact damage in composite laminate panels

NASA Astrophysics Data System (ADS)

Williams, Westin B.; Michaels, Thomas E.; Michaels, Jennifer E.

2018-04-01

Composite materials used for aerospace applications are highly susceptible to impacts, which can result in barely visible delaminations. Reliable and fast detection of such damage is needed before structural failures occur. One approach is to use ultrasonic guided waves generated from a sparse array consisting of permanently mounted or embedded transducers for performing structural health monitoring. This array can detect introduction of damage after baseline subtraction, and also provide localization and characterization information via the minimum variance imaging algorithm. Imaging performance can vary considerably depending upon where damage is located with respect to the array; however, prior work has shown that knowledge of expected scattering can improve imaging consistency for artificial damage at various locations. In this study, anisotropic material attenuation and wave speed are estimated as a function of propagation angle using wavefield data recorded along radial lines at multiple angles with respect to an omnidirectional guided wave source. Additionally, full wavefield data are recorded before and after the introduction of artificial and impact damage so that wavefield baseline subtraction may be applied. 3-D filtering techniques are then used to reduce noise and isolate scattered waves. A model for estimating scattering of a circular defect is developed and scattering estimates for both artificial and impact damage are presented and compared.

General point dipole theory for periodic metasurfaces: magnetoelectric scattering lattices coupled to planar photonic structures.

PubMed

Chen, Yuntian; Zhang, Yan; Femius Koenderink, A

2017-09-04

We study semi-analytically the light emission and absorption properties of arbitrary stratified photonic structures with embedded two-dimensional magnetoelectric point scattering lattices, as used in recent plasmon-enhanced LEDs and solar cells. By employing dyadic Green's function for the layered structure in combination with the Ewald lattice summation to deal with the particle lattice, we develop an efficient method to study the coupling between planar 2D scattering lattices of plasmonic, or metamaterial point particles, coupled to layered structures. Using the 'array scanning method' we deal with localized sources. Firstly, we apply our method to light emission enhancement of dipole emitters in slab waveguides, mediated by plasmonic lattices. We benchmark the array scanning method against a reciprocity-based approach to find that the calculated radiative rate enhancement in k-space below the light cone shows excellent agreement. Secondly, we apply our method to study absorption-enhancement in thin-film solar cells mediated by periodic Ag nanoparticle arrays. Lastly, we study the emission distribution in k-space of a coupled waveguide-lattice system. In particular, we explore the dark mode excitation on the plasmonic lattice using the so-called array scanning method. Our method could be useful for simulating a broad range of complex nanophotonic structures, i.e., metasurfaces, plasmon-enhanced light emitting systems and photovoltaics.

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.

Born scattering of long-period body waves

NASA Astrophysics Data System (ADS)

Dalkolmo, Jörg; Friederich, Wolfgang

2000-09-01

The Born approximation is applied to the modelling of the propagation of deeply turning long-period body waves through heterogeneities in the lowermost mantle. We use an exact Green's function for a spherically symmetric earth model that also satisfies the appropriate boundary conditions at internal boundaries and the surface of the earth. The scattered displacement field is obtained by a numerical quadrature of the product of the Green's function, the exciting wavefield and structural perturbations. We study three examples: scattering of long-period P waves from a plume rising from the core-mantle boundary (CMB), generation of long-period precursors to PKIKP by strong, localized scatterers at the CMB, and propagation of core-diffracted P waves through large-scale heterogeneities in D''. The main results are as follows: (1) the signals scattered from a realistic plume are small with relative amplitudes of less than 2 per cent at a period of 20s, rendering plume detection a fairly difficult task; (2) strong heterogeneities at the CMB of appropriate size may produce observable long-period precursors to PKIKP in spite of the presence of a diffraction from the PKP-B caustic; (3) core-diffracted P waves (Pdiff) are sensitive to structure in D'' far off the geometrical ray path and also far beyond the entry and exit points of the ray into and out of D'' sensitivity kernels exhibit ring-shaped patterns of alternating sign reminiscent of Fresnel zones; (4) Pdiff also shows a non-negligible sensitivity to shear wave velocity in D'' (5) down to periods of 40s, the Born approximation is sufficiently accurate to allow waveform modelling of Pdiff through large-scale heterogeneities in D'' of up to 5 per cent.

Microgravity Foam Structure and Rheology

NASA Technical Reports Server (NTRS)

Durian, Douglas J.

1997-01-01

To exploit rheological and multiple-light scattering techniques, and ultimately microgravity conditions, in order to quantify and elucidate the unusual elastic character of foams in terms of their underlying microscopic structure and dynamics. Special interest is in determining how this elastic character vanishes, i.e. how the foam melts into a simple viscous liquid, as a function of both increasing liquid content and shear strain rate. The unusual elastic character of foams will be quantified macroscopically by measurement of the shear stress as a function of static shear strain, shear strain rate, and time following a step strain; such data will be analyzed in terms of a yield stress, a static shear modulus, and dynamical time scales. Microscopic information about bubble packing and rearrangement dynamics, from which these macroscopic non-Newtonian properties presumably arise, will be obtained non-invasively by novel multiple-light scattering diagnostics such as Diffusing-Wave Spectroscopy (DWS). Quantitative trends with materials parameters, such as average bubble size, and liquid content, will be sought in order to elucidate the fundamental connection between the microscopic structure and dynamics and the macroscopic rheology.

Grating-based X-ray Dark-field Computed Tomography of Living Mice.

PubMed

Velroyen, A; Yaroshenko, A; Hahn, D; Fehringer, A; Tapfer, A; Müller, M; Noël, P B; Pauwels, B; Sasov, A; Yildirim, A Ö; Eickelberg, O; Hellbach, K; Auweter, S D; Meinel, F G; Reiser, M F; Bech, M; Pfeiffer, F

2015-10-01

Changes in x-ray attenuating tissue caused by lung disorders like emphysema or fibrosis are subtle and thus only resolved by high-resolution computed tomography (CT). The structural reorganization, however, is of strong influence for lung function. Dark-field CT (DFCT), based on small-angle scattering of x-rays, reveals such structural changes even at resolutions coarser than the pulmonary network and thus provides access to their anatomical distribution. In this proof-of-concept study we present x-ray in vivo DFCTs of lungs of a healthy, an emphysematous and a fibrotic mouse. The tomographies show excellent depiction of the distribution of structural - and thus indirectly functional - changes in lung parenchyma, on single-modality slices in dark field as well as on multimodal fusion images. Therefore, we anticipate numerous applications of DFCT in diagnostic lung imaging. We introduce a scatter-based Hounsfield Unit (sHU) scale to facilitate comparability of scans. In this newly defined sHU scale, the pathophysiological changes by emphysema and fibrosis cause a shift towards lower numbers, compared to healthy lung tissue.

Grating-based X-ray Dark-field Computed Tomography of Living Mice

PubMed Central

Velroyen, A.; Yaroshenko, A.; Hahn, D.; Fehringer, A.; Tapfer, A.; Müller, M.; Noël, P.B.; Pauwels, B.; Sasov, A.; Yildirim, A.Ö.; Eickelberg, O.; Hellbach, K.; Auweter, S.D.; Meinel, F.G.; Reiser, M.F.; Bech, M.; Pfeiffer, F.

2015-01-01

Changes in x-ray attenuating tissue caused by lung disorders like emphysema or fibrosis are subtle and thus only resolved by high-resolution computed tomography (CT). The structural reorganization, however, is of strong influence for lung function. Dark-field CT (DFCT), based on small-angle scattering of x-rays, reveals such structural changes even at resolutions coarser than the pulmonary network and thus provides access to their anatomical distribution. In this proof-of-concept study we present x-ray in vivo DFCTs of lungs of a healthy, an emphysematous and a fibrotic mouse. The tomographies show excellent depiction of the distribution of structural – and thus indirectly functional – changes in lung parenchyma, on single-modality slices in dark field as well as on multimodal fusion images. Therefore, we anticipate numerous applications of DFCT in diagnostic lung imaging. We introduce a scatter-based Hounsfield Unit (sHU) scale to facilitate comparability of scans. In this newly defined sHU scale, the pathophysiological changes by emphysema and fibrosis cause a shift towards lower numbers, compared to healthy lung tissue. PMID:26629545

Unraveling protein catalysis through neutron diffraction

NASA Astrophysics Data System (ADS)

Myles, Dean

Neutron scattering and diffraction are exquisitely sensitive to the location, concentration and dynamics of hydrogen atoms in materials and provide a powerful tool for the characterization of structure-function and interfacial relationships in biological systems. Modern neutron scattering facilities offer access to a sophisticated, non-destructive suite of instruments for biophysical characterization that provide spatial and dynamic information spanning from Angstroms to microns and from picoseconds to microseconds, respectively. Applications range from atomic-resolution analysis of individual hydrogen atoms in enzymes, through to multi-scale analysis of hierarchical structures and assemblies in biological complexes, membranes and in living cells. Here we describe how the precise location of protein and water hydrogen atoms using neutron diffraction provides a more complete description of the atomic and electronic structures of proteins, enabling key questions concerning enzyme reaction mechanisms, molecular recognition and binding and protein-water interactions to be addressed. Current work is focused on understanding how molecular structure and dynamics control function in photosynthetic, cell signaling and DNA repair proteins. We will highlight recent studies that provide detailed understanding of the physiochemical mechanisms through which proteins recognize ligands and catalyze reactions, and help to define and understand the key principles involved.

Millimeter wave scattering characteristics and radar cross section measurements of common roadway objects

NASA Astrophysics Data System (ADS)

Zoratti, Paul K.; Gilbert, R. Kent; Majewski, Ronald; Ference, Jack

1995-12-01

Development of automotive collision warning systems has progressed rapidly over the past several years. A key enabling technology for these systems is millimeter-wave radar. This paper addresses a very critical millimeter-wave radar sensing issue for automotive radar, namely the scattering characteristics of common roadway objects such as vehicles, roadsigns, and bridge overpass structures. The data presented in this paper were collected on ERIM's Fine Resolution Radar Imaging Rotary Platform Facility and processed with ERIM's image processing tools. The value of this approach is that it provides system developers with a 2D radar image from which information about individual point scatterers `within a single target' can be extracted. This information on scattering characteristics will be utilized to refine threat assessment processing algorithms and automotive radar hardware configurations. (1) By evaluating the scattering characteristics identified in the radar image, radar signatures as a function of aspect angle for common roadway objects can be established. These signatures will aid in the refinement of threat assessment processing algorithms. (2) Utilizing ERIM's image manipulation tools, total RCS and RCS as a function of range and azimuth can be extracted from the radar image data. This RCS information will be essential in defining the operational envelope (e.g. dynamic range) within which any radar sensor hardware must be designed.

Study of scattering from turbulence structure generated by propeller with FLUENT

NASA Astrophysics Data System (ADS)

Luo, Gen

2017-07-01

In this article, the turbulence structure generated by a propeller is simulated with the computational fluid dynamics (CFD) software FLUENT. With the method of moments, the backscattering radar cross sections (RCS) of the turbulence structure are calculated. The scattering results can reflect the turbulent intensity of the wave profiles. For the wake turbulence with low rotating speed, the scattering intensity of HH polarization is much smaller than VV polarization at large incident angles. When the turbulence becomes stronger with high rotating speed, the scattering intensity of HH polarization also becomes stronger at large incident angles, which is almost the same with VV polarization. And also, the bistatic scattering of the turbulence structure has the similar situation. These scattering results indicate that the turbulence structure can also give rise to an anomaly compared with traditional sea surface. The study of electromagnetic (EM) scattering from turbulence structure generated by the propeller can help in better understanding of the scattering from different kinds of waves and provide more bases to explain the anomalies of EM scattering from sea surfaces.

Pair distribution function analysis applied to decahedral gold nanoparticles

NASA Astrophysics Data System (ADS)

Nakotte, H.; Silkwood, C.; Page, K.; Wang, H.-W.; Olds, D.; Kiefer, B.; Manna, S.; Karpov, D.; Fohtung, E.; Fullerton, E. E.

2017-11-01

The five-fold symmetry of face-centered cubic (fcc) derived nanoparticles is inconsistent with the translational symmetry of a Bravais lattice and generally explained by multiple twinning of a tetrahedral subunit about a (joint) symmetry axis, with or without structural modification to the fcc motif. Unlike in bulk materials, five-fold twinning in cubic nanoparticles is common and strongly affects their structural, chemical, and electronic properties. To test and verify theoretical approaches, it is therefore pertinent that the local structural features of such materials can be fully characterized. The small size of nanoparticles severely limits the application of traditional analysis techniques, such as Bragg diffraction. A complete description of the atomic arrangement in nanoparticles therefore requires a departure from the concept of translational symmetry, and prevents fully evaluating all the structural features experimentally. We describe how recent advances in instrumentation, together with the increasing power of computing, are shaping the development of alternative analysis methods of scattering data for nanostructures. We present the application of Debye scattering and pair distribution function (PDF) analysis towards modeling of the total scattering data for the example of decahedral gold nanoparticles. PDF measurements provide a statistical description of the pair correlations of atoms within a material, allowing one to evaluate the probability of finding two atoms within a given distance. We explored the sensitivity of existing synchrotron x-ray PDF instruments for distinguishing four different simple models for our gold nanoparticles: a multiply twinned fcc decahedron with either a single gap or multiple distributed gaps, a relaxed body-centered orthorhombic (bco) decahedron, and a hybrid decahedron. The data simulations of the models were then compared with experimental data from synchrotron x-ray total scattering. We present our experimentally derived atomistic models of the gold nanoparticles, with surprising results and a perspective on remaining challenges. Our findings provide evidence for the suitability of PDF analysis in the characterization of other nanosized particles that may have commercial applications.

A comparison of angle-beam shear wave scattering from hidden defects in single-and double-layer plates

NASA Astrophysics Data System (ADS)

Maki, Carson T.; Michaels, Jennifer E.; Weng, Yu

2018-04-01

Quantification of shear wave scattering from hidden defects is challenging because it is difficult to separate defect-scattered waves from waves that are scattered from benign structural features such as interfaces and fastener holes. It is even more difficult for the case of a crack emanating from a through-hole because there is complicated scattering from both the hole and the crack. This present work reports the results of a study that considers measurements from several far-surface notches emanating from through-holes in an aluminum plate both before and after a second plate is bonded to the back surface of the first plate. Measurements are also made of scattering from just a through-hole in both the single and bonded plates as a basis for comparison. The presence of the second layer provides a path for energy to leak out of the first plate, which can reduce the scattered energy. The recorded data show that notch scattering is clearly visible in the wavefield data for all of the notched holes. This scattering is quantified by first applying frequency-wavenumber filtering to extract shear waves of interest, and then computing scattered energy as a function of direction. Results for the different specimens are reported and compared to show the differences in scattering caused by the presence of the second layer.

Water response to ganglioside GM1 surface remodelling.

PubMed

Brocca, P; Rondelli, V; Mallamace, F; Di Bari, M T; Deriu, A; Lohstroh, W; Del Favero, E; Corti, M; Cantu', L

2017-01-01

Gangliosides are biological glycolipids participating in rafts, structural and functional domains of cell membranes. Their headgroups are able to assume different conformations when packed on the surface of an aggregate, more lying or standing. Switching between different conformations is possible, and is a collective event. Switching can be induced, in model systems, by concentration or temperature increase, then possibly involving ganglioside-water interaction. In the present paper, the effect of GM1 ganglioside headgroup conformation on the water structuring and interactions is addressed. Depolarized Rayleigh Scattering, Raman Scattering, Quasielastic Neutron Scattering and NMR measurements were performed on GM1 ganglioside solutions, focusing on solvent properties. All used techniques agree in evidencing differences in the structure and dynamics of solvent water on different time-and-length scales in the presence of either GM1 headgroup conformations. In general, all results indicate that both the structural properties of solvent water and its interactions with the sugar headgroups of GM1 respond to surface remodelling. The extent of this modification is much higher than expected and, interestingly, ganglioside headgroups seem to turn from cosmotropes to chaotropes upon collective rearrangement from the standing- to the lying-conformation. In a biological perspective, water structure modulation could be one of the physico-chemical elements contributing to the raft strategy, both for rafts formation and persistence and for their functional aspects. In particular, the interaction with approaching bodies could be favoured or inhibited or triggered by complex-sugar-sequence conformational switch. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo. Copyright © 2016 Elsevier B.V. All rights reserved.

Structure of 8B from elastic and inelastic 7Be+p scattering

NASA Astrophysics Data System (ADS)

Mitchell, J. P.; Rogachev, G. V.; Johnson, E. D.; Baby, L. T.; Kemper, K. W.; Moro, A. M.; Peplowski, P.; Volya, A. S.; Wiedenhöver, I.

2013-05-01

Background: Detailed experimental knowledge of the level structure of light weakly bound nuclei is necessary to guide the development of new theoretical approaches that combine nuclear structure with reaction dynamics.Purpose: The resonant structure of 8B is studied in this work.Method: Excitation functions for elastic and inelastic 7Be+p scattering were measured using a 7Be rare isotope beam. Excitation energies ranging between 1.6 and 3.4 MeV were investigated. An R-matrix analysis of the excitation functions was performed.Results: New low-lying resonances at 1.9, 2.54, and 3.3 MeV in 8B are reported with spin-parity assignment 0+, 2+, and 1+, respectively. Comparison to the time-dependent continuum shell (TDCSM) model and ab initio no-core shell model/resonating-group method (NCSM/RGM) calculations is performed. This work is a more detailed analysis of the data first published as a Rapid Communication. J. P. Mitchell, G. V. Rogachev, E. D. Johnson, L. T. Baby, K. W. Kemper , [Phys. Rev. CPRVCAN0556-281310.1103/PhysRevC.82.011601 82, 011601(R) (2010)].Conclusions: Identification of the 0+, 2+, 1+ states that were predicted by some models at relatively low energy but never observed experimentally is an important step toward understanding the structure of 8B. Their identification was aided by having both elastic and inelastic scattering data. Direct comparison of the cross sections and phase shifts predicted by the TDCSM and ab initio no-core shell model coupled with the resonating group method is of particular interest and provides a good test for these theoretical approaches.

Hierarchical self-assembly of nanoparticles in polymer matrix and the nature of the interparticle interaction

NASA Astrophysics Data System (ADS)

Lin, Yu-Chiao; Chen, Chun-Yu; Chen, Hsin-Lung; Hashimoto, Takeji; Chen, Show-An; Li, Yen-Cheng

2015-06-01

Using small angle X-ray scattering (SAXS), we elucidated the spatial organization of palladium (Pd) nanoparticles (NPs) in the polymer matrix of poly(2-vinylpyridine) (P2VP) and the nature of inter-nanoparticle interactions, where the NPs were synthesized in the presence of P2VP by the reduction of palladium acetylacetonate (Pd(acac)2). The experimental SAXS profiles were analysed on the basis of a hierarchical structure model considering the following two types of interparticle potential: (i) hard-core repulsion only (i.e., the hard-sphere interaction) and (ii) hard-core repulsion together with an attractive potential well (i.e., the sticky hard-sphere interaction). The corresponding theoretical scattering functions, which were used for analysing the experimental SAXS profiles, were obtained within the context of the Percus-Yevick closure and the Ornstein-Zernike equation in the fundamental liquid theory. The analyses revealed that existence of the attractive potential well is indispensable to account for the experimental SAXS profiles. Moreover, the morphology of the hybrids was found to be characterized by a hierarchical structure with three levels, where about six primary NPs with the diameter of ca. 1.8 nm (level one) formed local clusters (level two), and these clusters aggregated to build up a large-scale mass-fractal structure (level three) with the fractal dimension of ca. 2.3. The scattering function developed here is of general use for quantitatively characterizing the morphological structures of polymer/NP hybrids and, in particular, for exploring the interaction potential of the NPs on the basis of the fundamental liquid theory.

Structural characterization of sol-gel derived oxide nanostuctures using synchrotron x-ray techniques

NASA Astrophysics Data System (ADS)

Sun, Tao

Ceramic oxides possess extraordinarily rich functionalities. With the advent of nanofabrication techniques, it is now possible to grow nanostructured oxides with precise control of composition, morphology, and microstructure, which has re-vitalized the research in the field of traditional ceramics. The unexpected behavior and enhanced properties of oxide nanostructures have been extensively reported. However, knowledge about the underlying mechanisms as well as structural implications is still quite limited. Therefore, it is imperative to develop and employ sophisticated characterization tools for unraveling the structure-property relationships for oxide nanostructures. The present thesis work aims at addressing the critical issues associated with fabrication, and more importantly, structural characterization of functional oxide nanostructures. The dissertation starts with introducing the strategy for synthesizing phase-pure and highly controlled oxide nanostructures using sol-gel deposition and an innovative approach called "soft" electron beam lithography. Some specific oxides are chosen for the present study, such as BiFeO3, CoFe2O4, and SnO2, because of their scientific and technological significance. Subsequent to fabrication of tailored oxide nanostructures, advanced synchrotron x-ray scattering techniques have been applied for structural characterization. The nucleation and growth behavior of BiFeO3 thin film was investigated using in situ grazing-incidence small-angle x-ray scattering (GISAXS) technique. The results reveal that the kinetics for early-stage nuclei growth are governed by the oriented-attachment model. Moreover, the porous structures of undoped and Pd-doped semiconducting SnOx thin films were quantitatively characterized using GISAXS. By correlating the structural parameters with H2 sensitivity of SnOx films, it is found out that the microstructure of doped film is favorable for gas sensing, but it is not the major reason for the overall property enhancement arising from the dopant. Furthermore, a novel method based on scanning x-ray microdiffraction technique is proposed and applied for probing the strain distribution around individual CoFe2O4 nanoline epitaxially grown on MgO substrate. It is demonstrated that x-ray diffuse scattering intensity can be used to gauge the edge-induced subtle strain variation. The dissertation underscores the need for quantitative understanding of structural underpinning in the mechanisms and behavior of oxide nanostructures, and highlights the role of advanced synchrotron x-ray scattering approaches.

Femtosecond x-ray scattering study of ultrafast photoinduced structural dynamics in solvated [ Co ( terpy ) 2 ] 2 +

DOE PAGES

Biasin, Elisa; van Driel, Tim Brandt; Kjær, Kasper S.; ...

2016-06-30

Here, we study the structural dynamics of photoexcited [Co(terpy) 2] 2+ in an aqueous solution with ultrafast x-ray diffuse scattering experiments conducted at the Linac Coherent Light Source. Through direct comparisons with density functional theory calculations, our analysis shows that the photoexcitation event leads to elongation of the Co-N bonds, followed by coherent Co-N bond length oscillations arising from the impulsive excitation of a vibrational mode dominated by the symmetrical stretch of all six Co-N bonds. This mode has a period of 0.33 ps and decays on a subpicosecond time scale. We find that the equilibrium bond-elongated structure of themore » high spin state is established on a single-picosecond time scale and that this state has a lifetime of ~7 ps.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, Grace H.; Rana, Ambar S. J. B.; Korkmaz, E. Nihal

Ubiquitin (Ub) chains regulate a wide range of biological processes, and Ub chain connectivity is a critical determinant of the many regulatory roles that this post-translational modification plays in cells. To understand how distinct Ub chains orchestrate different biochemical events, we and other investigators have developed enzymatic and non-enzymatic methods to synthesize Ub chains of well-defined length and connectivity. A number of chemical approaches have been used to generate Ub oligomers connected by non-native linkages; however, few studies have examined the extent to which non-native linkages recapitulate the structural and functional properties associated with native isopeptide bonds. Here, we comparemore » the structure and function of Ub dimers bearing native and non-native linkages. Using small-angle X-ray scattering (SAXS) analysis, we show that scattering profiles for the two types of dimers are similar. Moreover, using an experimental structural library and atomistic simulations to fit the experimental SAXS profiles, we find that the two types of Ub dimers can be matched to analogous structures. An important application of non-native Ub oligomers is to probe the activity and selectivity of deubiquitinases. Through steady-state kinetic analyses, we demonstrate that different families of deubiquitinases hydrolyze native and non-native isopeptide linkages with comparable efficiency and selectivity. Considering the significant challenges associated with building topologically diverse native Ub chains, our results illustrate that chains harboring non-native linkages can serve as surrogate substrates for explorations of Ub function.« less

A deep look into the spray coating process in real-time—the crucial role of x-rays

NASA Astrophysics Data System (ADS)

Roth, Stephan V.

2016-10-01

Tailoring functional thin films and coating by rapid solvent-based processes is the basis for the fabrication of large scale high-end applications in nanotechnology. Due to solvent loss of the solution or dispersion inherent in the installation of functional thin films and multilayers the spraying and drying processes are strongly governed by non-equilibrium kinetics, often passing through transient states, until the final structure is installed. Therefore, the challenge is to observe the structural build-up during these coating processes in a spatially and time-resolved manner on multiple time and length scales, from the nanostructure to macroscopic length scales. During installation, the interaction of solid-fluid interfaces and between the different layers, the flow and evaporation themselves determine the structure of the coating. Advanced x-ray scattering methods open a powerful pathway for observing the involved processes in situ, from the spray to the coating, and allow for gaining deep insight in the nanostructuring processes. This review first provides an overview over these rapidly evolving methods, with main focus on functional coatings, organic photovoltaics and organic electronics. Secondly the role and decisive advantage of x-rays is outlined. Thirdly, focusing on spray deposition as a rapidly emerging method, recent advances in investigations of spray deposition of functional materials and devices via advanced x-ray scattering methods are presented.

Full-potential multiple scattering theory with space-filling cells for bound and continuum states.

PubMed

Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R

2010-05-12

We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

Bend-imitating models of abruptly bent electron waveguides

NASA Astrophysics Data System (ADS)

Vakhnenko, Oleksiy O.

2011-07-01

The fundamentals of bend-imitating approach regarding the one-electron quantum mechanics in abruptly bent ideal electron waveguides are given. In general, the theory allows to model each particular circularlike bend of a continuous quantum wire as some effective multichannel scatterer being pointlike in longitudinal direction. Its scattering ability is determined by the bending angle, mean bending radius, lateral coordinate (or coordinates) in wire cross section, time (or electronic energy), and possibly by the applied magnetic field. In an equivalent formulation, the theory gives rise to rather simple matching rules for the electron wave function and its longitudinal derivative affecting only the straight parts of a wire and thereby permitting to bypass a detailed quantum mechanical consideration of elbow domains. The proposed technique is applicable for the analytical investigation of spectral and transport electronic properties related to the ideal abruptly bent 3D wirelike structures of fixed cross section and is adaptable to the 2D wirelike structures as well as to the wirelike structures subjected to the magnetic field perpendicular to the plane of wire bending. In the framework of bend-imitating approach, the investigation of electron scattering in a singly bent 2D quantum wire and a doubly bent 2D quantum wire with S-like bend has been made and the explicit dependences of transmission and reflection coefficients on geometrical parameters of respective structure as well as on electron energy have been obtained. The total suppression of mixing between the scattering channels of S-like bent quantum wire is predicted.

Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

DOEpatents

Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

2014-07-22

Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

DOEpatents

Bond, Tiziana C.; Miles, Robin; Davidson, James C.; Liu, Gang Logan

2015-07-14

Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

Nanoscale array structures suitable for surface enhanced raman scattering and methods related thereto

DOEpatents

Bond, Tiziana C; Miles, Robin; Davidson, James; Liu, Gang Logan

2015-11-03

Methods for fabricating nanoscale array structures suitable for surface enhanced Raman scattering, structures thus obtained, and methods to characterize the nanoscale array structures suitable for surface enhanced Raman scattering. Nanoscale array structures may comprise nanotrees, nanorecesses and tapered nanopillars.

Modeling Structure and Dynamics of Protein Complexes with SAXS Profiles

PubMed Central

Schneidman-Duhovny, Dina; Hammel, Michal

2018-01-01

Small-angle X-ray scattering (SAXS) is an increasingly common and useful technique for structural characterization of molecules in solution. A SAXS experiment determines the scattering intensity of a molecule as a function of spatial frequency, termed SAXS profile. SAXS profiles can be utilized in a variety of molecular modeling applications, such as comparing solution and crystal structures, structural characterization of flexible proteins, assembly of multi-protein complexes, and modeling of missing regions in the high-resolution structure. Here, we describe protocols for modeling atomic structures based on SAXS profiles. The first protocol is for comparing solution and crystal structures including modeling of missing regions and determination of the oligomeric state. The second protocol performs multi-state modeling by finding a set of conformations and their weights that fit the SAXS profile starting from a single-input structure. The third protocol is for protein-protein docking based on the SAXS profile of the complex. We describe the underlying software, followed by demonstrating their application on interleukin 33 (IL33) with its primary receptor ST2 and DNA ligase IV-XRCC4 complex. PMID:29605933

Analysis of RNA structure using small-angle X-ray scattering

PubMed Central

Cantara, William A.; Olson, Erik D.; Musier-Forsyth, Karin

2016-01-01

In addition to their role in correctly attaching specific amino acids to cognate tRNAs, aminoacyl-tRNA synthetases (aaRS) have been found to possess many alternative functions and often bind to and act on other nucleic acids. In contrast to the well-defined 3D structure of tRNA, the structures of many of the other RNAs recognized by aaRSs have not been solved. Despite advances in the use of X-ray crystallography (XRC), nuclear magnetic resonance (NMR) spectroscopy and cryo-electron microscopy (cryo-EM) for structural characterization of biomolecules, significant challenges to solving RNA structures still exist. Recently, small-angle X-ray scattering (SAXS) has been increasingly employed to characterize the 3D structures of RNAs and RNA-protein complexes. SAXS is capable of providing low-resolution tertiary structure information under physiological conditions and with less intensive sample preparation and data analysis requirements than XRC, NMR and cryo-EM. In this article, we describe best practices involved in the process of RNA and RNA-protein sample preparation, SAXS data collection, data analysis, and structural model building. PMID:27777026

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg 1/2Ti 1/2O 3-(1$-$x)PbTiO 3

DOE PAGES

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun; ...

2017-03-28

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

Pulsar B0329+54: scattering disk resolved by RadioAstron interferometer at 324 MHz

NASA Astrophysics Data System (ADS)

Popov, M.

Propagation of pulsar radio emission through the interstellar plasma is accompanied with scattering by inhomogeneities of the plasma. The scattering produces a range of effects: angular broadening, pulse broadening, intensity modulation (scintillations), and distortion of radio spectra (diffraction pattern). In this presentation, we will primarily deal with scattering effects affecting interferometric measurements. Pulsars are point like radio sources at angular resolution provided by space VLBI even at largest baseline projections. Therefore, any structure, observed by the space-ground interferometer, is due to scattering effects. The objective of our study was to measure parameters of a scattering disk for the PSR B0329+54 at a frequency of 324 MHz with the space-ground interferometer RadioAstron. Observations were conducted on November 26-29 2012 in four sessions, one hour duration each, with progressively increasing baseline projections of 70, 90,175, and 235 thousand kilometers correspondingly. Only one ground radio telescope observed the pulsar together with the space radio telescope (SRT); it was 100-m telescope in Green Bank (GBT). Notable visibility amplitudes were detected at all baseline projections at a maximum level of 0.05 with the SNR of about 20. It was found that visibility function in delay consists of many isolated unresolved spikes. The overall spread of such spikes in delay corresponds to the scattering disk of about 4 mas at a half wide. Fine structure of the visibility amplitude in delay domain corresponds to a model of amplitude modulated noise (AMN). Fringe rate behavior with time indicates on dominant influence of refraction on traveling ionospheric disturbances (TID).

Contribution of double scattering to structural coloration in quasiordered nanostructures of bird feathers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noh, Heeso; Liew, Seng Fatt; Saranathan, Vinodkumar

2010-07-28

We measured the polarization- and angle-resolved optical scattering and reflection spectra of the quasiordered nanostructures in the bird feather barbs. In addition to the primary peak that originates from single scattering, we observed a secondary peak which exhibits depolarization and distinct angular dispersion. We explained the secondary peak in terms of double scattering, i.e., light is scattered successively twice by the structure. The two sequential single-scattering events are considered uncorrelated. Using the Fourier power spectra of the nanostructures obtained from the small-angle x-ray scattering experiment, we calculated the double scattering of light in various directions. The double-scattering spectrum is broadermore » than the single-scattering spectrum, and it splits into two subpeaks at larger scattering angle. The good agreement between the simulation results and the experimental data confirms that double scattering of light makes a significant contribution to the structural color.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Neutron scattering for the analysis of biological structures. Brookhaven symposia in biology. Number 27

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schoenborn, B P

1976-01-01

Sessions were included on neutron scattering and biological structure analysis, protein crystallography, neutron scattering from oriented systems, solution scattering, preparation of deuterated specimens, inelastic scattering, data analysis, experimental techniques, and instrumentation. Separate entries were made for the individual papers.

Dynamics of hard sphere colloidal dispersions

NASA Technical Reports Server (NTRS)

Zhu, J. X.; Chaikin, Paul M.; Phan, S.-E.; Russel, W. B.

1994-01-01

Our objective is to perform on homogeneous, fully equilibrated dispersions the full set of experiments characterizing the transition from fluid to solid and the properties of the crystalline and glassy solid. These include measurements quantifying the nucleation and growth of crystallites, the structure of the initial fluid and the fully crystalline solid, and Brownian motion of particles within the crystal, and the elasticity of the crystal and the glass. Experiments are being built and tested for ideal microgravity environment. Here we describe the ground based effort, which exploits a fluidized bed to create a homogeneous, steady dispersion for the studies. The differences between the microgravity environment and the fluidized bed is gauged by the Peclet number Pe, which measures the rate of convection/sedimentation relative to Brownian motion. We have designed our experiment to accomplish three types of measurements on hard sphere suspensions in a fluidized bed: the static scattering intensity as a function of angle to determine the structure factor, the temporal autocorrelation function at all scattering angles to probe the dynamics, and the amplitude of the response to an oscillatory forcing to deduce the low frequency viscoelasticity. Thus the scattering instrument and the colloidal dispersion were chosen such as that the important features of each physical property lie within the detectable range for each measurement.

The inverse problem of acoustic wave scattering by an air-saturated poroelastic cylinder.

PubMed

Ogam, Erick; Fellah, Z E A; Baki, Paul

2013-03-01

The efficient use of plastic foams in a diverse range of structural applications like in noise reduction, cushioning, and sleeping mattresses requires detailed characterization of their permeability and deformation (load-bearing) behavior. The elastic moduli and airflow resistance properties of foams are often measured using two separate techniques, one employing mechanical vibration methods and the other, flow rates of fluids based on fluid mechanics technology, respectively. A multi-parameter inverse acoustic scattering problem to recover airflow resistivity (AR) and mechanical properties of an air-saturated foam cylinder is solved. A wave-fluid saturated poroelastic structure interaction model based on the modified Biot theory and plane-wave decomposition using orthogonal cylindrical functions is employed to solve the inverse problem. The solutions to the inverse problem are obtained by constructing the objective functional given by the total square of the difference between predictions from the model and scattered acoustic field data acquired in an anechoic chamber. The value of the recovered AR is in good agreement with that of a slab sample cut from the cylinder and characterized using a method employing low frequency transmitted and reflected acoustic waves in a long waveguide developed by Fellah et al. [Rev. Sci. Instrum. 78(11), 114902 (2007)].

A detailed study of the proton structure functions in deep inelastic muon-proton scattering

NASA Astrophysics Data System (ADS)

Aubert, J. J.; Bassompierre, G.; Becks, K. H.; Best, C.; Böhm, E.; de Bouard, X.; Brasse, F. W.; Broll, C.; Brown, S.; Carr, J.; Clifft, R. W.; Cobb, J. H.; Coignet, G.; Combley, F.; D'Agostini, G.; Dau, W. D.; Davies, J. K.; Déclais, Y.; Dobinson, R. W.; Dosselli, U.; Drees, J.; Edwards, A. W.; Edwards, M.; Favier, J.; Ferrero, M. I.; Flauger, W.; Gabathuler, E.; Gamet, R.; Gayler, J.; Gerhardt, V.; Gössling, C.; Haas, J.; Hamacher, K.; Hayman, P.; Henckes, M.; Korbel, V.; Landgraf, U.; Leenen, M.; Maire, M.; Mohr, W.; Montgomery, H. E.; Moser, K.; Mount, R. P.; Nassalski, J.; Norton, P. R.; McNicholas, J.; Osborne, A. M.; Payre, P.; Peroni, C.; Pessard, H.; Pietrzyk, U.; Rith, K.; Schneegans, M.; Sloan, T.; Stier, H. E.; Stockhausen, W.; Thénard, J. M.; Thompson, J. C.; Urban, L.; Wahlen, H.; Whalley, M.; Williams, W. S. C.; Williamson, J.; Wimpenny, S. J.; European Muon Collaboration

1985-09-01

The x and Q2 dependence of the single photon exchange cross section d 2σ/d Q2d x and the proton structure functions F2( x, Q2) and R( x, Q2) have been measured in deep inelastic muon proton scattering in the region 0.02 < x < 0.8 and 3 < Q2 < 190 GeV 2. By comparing data at different incident muon energies R was found to have little kinematic dependence and an average value of -0.010 ± 0.037 (stat.) ± 0.102 (stat.). The observed deviations from scaling gave the value of Λ overlineMS, the QCD mass scale parameter, to be 105 -45+55 (stat.) -45+85 (syst.) MeV. The fraction of the momentum of the nucleon carried by gluons was found to be ˜56% at Q2˜22.5 GeV 2. It is shown that to obtain a description of the data for F2( x, Q2) together with that measured in deep inelastic electron-proton scattering at lower Q2 it is necessary to include additional higher twist contributions. The value of Λ overlineMS remains unchanged with the inclusion of these contributions which were found to have an x-dependence of the form x3/(1 - x).

Structure, transport and photoconductance of PbS quantum dot monolayers functionalized with a copper phthalocyanine derivative.

PubMed

André, A; Theurer, C; Lauth, J; Maiti, S; Hodas, M; Samadi Khoshkhoo, M; Kinge, S; Meixner, A J; Schreiber, F; Siebbeles, L D A; Braun, K; Scheele, M

2017-01-31

We simultaneously surface-functionalize PbS nanocrystals with Cu 4,4',4'',4'''-tetraaminophthalocyanine and assemble this hybrid material into macroscopic monolayers. Electron microscopy and X-ray scattering reveal a granular mesocrystalline structure with strong coherence between the atomic lattice and the superlattice of nanocrystals within each domain. Terahertz spectroscopy and field-effect transistor measurements indicate efficient coupling of holes throughout the hybrid thin film, in conjunction with a pronounced photoresponse. We demonstrate the potential of this material for optoelectronic applications by fabricating a light-effect transistor.

Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Specht, Eliot D; Ma, Jie; Delaire, Olivier 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.

Structured illumination for wide-field Raman imaging of cell membranes

NASA Astrophysics Data System (ADS)

Chen, Houkai; Wang, Siqi; Zhang, Yuquan; Yang, Yong; Fang, Hui; Zhu, Siwei; Yuan, Xiaocong

2017-11-01

Although the diffraction limit still restricts their lateral resolution, conventional wide-field Raman imaging techniques offer fast imaging speeds compared with scanning schemes. To extend the lateral resolution of wide-field Raman microscopy using filters, standing-wave illumination technique is used, and an improvement of lateral resolution by a factor of more than two is achieved. Specifically, functionalized surface enhanced Raman scattering nanoparticles are employed to strengthen the desired scattering signals to label cell membranes. This wide-field Raman imaging technique affords various significant opportunities in the biological applications.

Out-of-plane quasielastic scattering from deuterium using polarized electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolfini, S.; Alarcon, R.; Arenhoevel, H.

1995-06-01

We have measured the coincidence {ital d}({ital {rvec e}},{ital e}{prime}{ital p}) reaction in quasielastic scattering, detecting the proton in a noncoplanar geometry. The electron helicity asymmetry {ital A}{sub {ital e}} and the imaginary part of the longitudinal-transverse interference structure function {ital f}{sub {ital L}{ital T}}{sup {prime}} have been determined at a four-momentum transfer {ital Q}{sup 2}=3.3 fm{sup {minus}2}. The results are compared with theoretical calculations which use realistic potentials for the {ital NN} interaction.

Pair distribution function study and mechanical behavior of as-cast and structurally relaxed Zr-based bulk metallic glasses

NASA Astrophysics Data System (ADS)

Fan, Cang; Liaw, P. K.; Wilson, T. W.; Choo, H.; Gao, Y. F.; Liu, C. T.; Proffen, Th.; Richardson, J. W.

2006-12-01

Contrary to reported results on structural relaxation inducing brittleness in amorphous alloys, the authors found that structural relaxation actually caused an increase in the strength of Zr55Cu35Al10 bulk metallic glass (BMG) without changing the plasticity. Three dimensional models were rebuilt for the as-cast and structurally relaxed BMGs by reverse Monte Carlo (RMC) simulations based on the pair distribution function (PDF) measured by neutron scattering. Only a small portion of the atom pairs was found to change to more dense packing. The concept of free volume was defined based on the PDF and RMC studies, and the mechanism of mechanical behavior was discussed.

Using RIXS to uncover elementary charge and spin excitations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jia, Chunjing; Wohlfeld, Krzysztof; Wang, Yao

2016-05-13

Despite significant progress in resonant inelastic x-ray scattering (RIXS) experiments on cuprates at the Cu L-edge, a theoretical understanding of the cross section remains incomplete in terms of elementary excitations and the connection to both charge and spin structure factors. Here, we use state-of-the-art, unbiased numerical calculations to study the low-energy excitations probed by RIXS in the Hubbard model, relevant to the cuprates. The results highlight the importance of scattering geometry, in particular, both the incident and scattered x-ray photon polarization, and they demonstrate that on a qualitative level the RIXS spectral shape in the cross-polarized channel approximates that ofmore » the spin dynamical structure factor. Furthermore, in the parallel-polarized channel, the complexity of the RIXS process beyond a simple two-particle response complicates the analysis and demonstrates that approximations and expansions that attempt to relate RIXS to less complex correlation functions cannot reproduce the full diversity of RIXS spectral features.« less

Efficient propagation-inside-layer expansion algorithm for solving the scattering from three-dimensional nested homogeneous dielectric bodies with arbitrary shape.

PubMed

Bellez, Sami; Bourlier, Christophe; Kubické, Gildas

2015-03-01

This paper deals with the evaluation of electromagnetic scattering from a three-dimensional structure consisting of two nested homogeneous dielectric bodies with arbitrary shape. The scattering problem is formulated in terms of a set of Poggio-Miller-Chang-Harrington-Wu integral equations that are afterwards converted into a system of linear equations (impedance matrix equation) by applying the Galerkin method of moments (MoM) with Rao-Wilton-Glisson basis functions. The MoM matrix equation is then solved by deploying the iterative propagation-inside-layer expansion (PILE) method in order to obtain the unknown surface current densities, which are thereafter used to handle the radar cross-section (RCS) patterns. Some numerical results for various structures including canonical geometries are presented and compared with those of the FEKO software in order to validate the PILE-based approach as well as to show its efficiency to analyze the full-polarized RCS patterns.

Theoretical approach to resonant inelastic x-ray scattering in iron-based superconductors at the energy scale of the superconducting gap

PubMed Central

Marra, Pasquale; van den Brink, Jeroen; Sykora, Steffen

2016-01-01

We develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based super-conductors. Taking into account all relevant orbital states as well as their specific content along the Fermi surface we evaluate the charge and spin dynamical structure factors for the compounds LaOFeAs and LiFeAs, based on tight-binding models which are fully consistent with recent angle-resolved photoemission spectroscopy (ARPES) data. We find a characteristic intensity redistribution between charge and spin dynamical structure factors which discriminates between sign-reversing and sign-preserving quasiparticle excitations. Consequently, our results show that RIXS spectra can distinguish between s± and s++ wave gap functions in the singlet pairing case. In addition, we find that an analogous intensity redistribution at small momenta can reveal the presence of a chiral p-wave triplet pairing. PMID:27151253

Gelation Kinetics and Network Structure of Cellulose Nanocrystals in Aqueous Solution.

PubMed

Peddireddy, Karthik R; Capron, Isabelle; Nicolai, Taco; Benyahia, Lazhar

2016-10-10

Cellulose nanocrystals (CNC) are rod-like biosourced nanoparticles that are widely used in a range of applications. Charged CNC was obtained by acid extraction from cotton and dispersed in aqueous solution using ultrasound and characterized by light scattering. Aggregation and gelation of CNC induced by addition of NaCl was investigated by light scattering as a function of the NaCl concentration (30-70 mM), the CNC concentration (0.5-5 g/L), and the temperature (10-60 °C). Formation of fractal aggregates was observed that grow with time until they percolate and form a weak system spanning network. The aggregation rate and gel time were found to decrease very steeply with increasing NaCl concentration and more weakly with increasing CNC concentration. A decrease of the gel time was also observed with increasing temperature for T > 20 °C. The structure of the CNC networks was studied using confocal laser scanning microscopy and light scattering. The local structure of the networks was fractal and reflected that of the constituting aggregates. The gels were homogeneous on length scales larger than the correlation length, which decreased with increasing CNC concentration. The CNC gels flowed when tilted for C < 12 g/L and sedimentation was observed macroscopically for C < 4 g/L due to the collapse of the CNC network under gravity. The speed and extent of sedimentation was investigated as a function of the ionic strength and the CNC concentration. Gelled CNC could be completely redispersed by applying ultrasound.

Systematic analysis of snake neurotoxins' functional classification using a data warehousing approach.

PubMed

Siew, Joyce Phui Yee; Khan, Asif M; Tan, Paul T J; Koh, Judice L Y; Seah, Seng Hong; Koo, Chuay Yeng; Chai, Siaw Ching; Armugam, Arunmozhiarasi; Brusic, Vladimir; Jeyaseelan, Kandiah

2004-12-12

Sequence annotations, functional and structural data on snake venom neurotoxins (svNTXs) are scattered across multiple databases and literature sources. Sequence annotations and structural data are available in the public molecular databases, while functional data are almost exclusively available in the published articles. There is a need for a specialized svNTXs database that contains NTX entries, which are organized, well annotated and classified in a systematic manner. We have systematically analyzed svNTXs and classified them using structure-function groups based on their structural, functional and phylogenetic properties. Using conserved motifs in each phylogenetic group, we built an intelligent module for the prediction of structural and functional properties of unknown NTXs. We also developed an annotation tool to aid the functional prediction of newly identified NTXs as an additional resource for the venom research community. We created a searchable online database of NTX proteins sequences (http://research.i2r.a-star.edu.sg/Templar/DB/snake_neurotoxin). This database can also be found under Swiss-Prot Toxin Annotation Project website (http://www.expasy.org/sprot/).

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

Astronomy in Denver: Polarization of bow shock nebulae around massive stars

NASA Astrophysics Data System (ADS)

Shrestha, Manisha; Hoffman, Jennifer L.; Ignace, Richard; Neilson, Hilding; Richard Ignace

2018-06-01

Stellar wind bow shocks are structures created when stellar winds with supersonic relative velocities interact with the local interstellar medium (ISM). They can be studied to understand the properties of stars as well as the ISM. Since bow shocks are asymmetric, light becomes polarized by scattering in the regions of enhanced density they create. We use a Monte Carlo radiative transfer code calle SLIP to simulate the polarization signatures produced by both resolved and unresolved bow shocks with analytically derived shapes and density structures. When electron scattering is the polarizing mechanism, we find that optical depth plays an important role in the polarization signatures. While results for low optical depths reproduce theoretical predictions, higher optical depths produce higher polarization and position angle rotations at specific viewing angles. This is due to the geometrical properties of the bow shock along with multiple scattering effects. For dust scattering, we find that the polarization signature is strongly affected by wavelength, dust size, dust composition, and viewing angle. Depending on the viewing angle, the polarization magnitude may increase or decrease as a function of wavelength. We will present results from these simulations and preliminary comparisons with observational data.

Further Improvement of the RITS Code for Pulsed Neutron Bragg-edge Transmission Imaging

NASA Astrophysics Data System (ADS)

Sato, H.; Watanabe, K.; Kiyokawa, K.; Kiyanagi, R.; Hara, K. Y.; Kamiyama, T.; Furusaka, M.; Shinohara, T.; Kiyanagi, Y.

The RITS code is a unique and powerful tool for a whole Bragg-edge transmission spectrum fitting analysis. However, it has had two major problems. Therefore, we have proposed methods to overcome these problems. The first issue is the difference in the crystallite size values between the diffraction and the Bragg-edge analyses. We found the reason was a different definition of the crystal structure factor. It affects the crystallite size because the crystallite size is deduced from the primary extinction effect which depends on the crystal structure factor. As a result of algorithm change, crystallite sizes obtained by RITS drastically approached to crystallite sizes obtained by Rietveld analyses of diffraction data; from 155% to 110%. The second issue is correction of the effect of background neutrons scattered from a specimen. Through neutron transport simulation studies, we found that the background components consist of forward Bragg scattering, double backward Bragg scattering, and thermal diffuse scattering. RITS with the background correction function which was developed through the simulation studies could well reconstruct various simulated and experimental transmission spectra, but refined crystalline microstructural parameters were often distorted. Finally, it was recommended to reduce the background by improving experimental conditions.

Brillouin-scattering study of liquid-glass transitions in ternary mixtures of water, trehalose, and an ionic liquid

NASA Astrophysics Data System (ADS)

Takayama, Haruki; Shibata, Tomohiko; Ishii, Takahiro; Kojima, Seiji

2013-04-01

Ternary mixtures of water, sugar, and ionic liquid have been studied as new candidates for bioprotectants. To clarify the elastic properties and relaxation dynamics of the supercooled liquid and glassy states at low temperatures, the liquid-glass transitions were investigated by using a micro-Brillouin-scattering technique. The refractive index was measured accurately as a function of content and temperature to determine the sound velocity and the attenuation from Brillouin frequency shift and peak width. The relaxation times of structural relaxations related to liquidglass transitions were determined as functions of temperature. The Meyer-Neldel rule was found to hold for the activation energy and the prefactor of the Arrhenius law for the relaxation time.

Revised state diagram of Laponite dispersions.

PubMed

Mongondry, Philippe; Tassin, Jean François; Nicolai, Taco

2005-03-15

We propose a state diagram of charged disk-like mineral particle (Laponite) dispersions as a function of the Laponite concentration (C) and the concentration of added salt (C(s)), based on simple observation and light-scattering measurements. At low C or high C(s) the dispersions separate into two domains due to sedimentation of Laponite aggregates, while at high C and low C(s) they form homogeneous gels that do not flow upon tube reversal. The aggregation rate and the structure factor of the Laponite dispersions is determined with light scattering as a function of C and C(s). We discuss in detail the controversy on the origin of gelation of Laponite dispersions in the absence of added salt. We argue that aggregation rather than glass formation causes gelation.

Dynamic full field OCT: metabolic contrast at subcellular level (Conference Presentation)

NASA Astrophysics Data System (ADS)

Apelian, Clement; Harms, Fabrice; Thouvenin, Olivier; Boccara, Claude A.

2016-03-01

Cells shape or density is an important marker of tissues pathology. However, individual cells are difficult to observe in thick tissues frequently presenting highly scattering structures such as collagen fibers. Endogenous techniques struggle to image cells in these conditions. Moreover, exogenous contrast agents like dyes, fluorophores or nanoparticles cannot always be used, especially if non-invasive imaging is required. Scatterers motion happening down to the millisecond scale, much faster than the still and highly scattering structures (global motion of the tissue), allowed us to develop a new approach based on the time dependence of the FF-OCT signals. This method reveals hidden cells after a spatiotemporal analysis based on singular value decomposition and wavelet analysis concepts. It does also give us access to local dynamics of imaged scatterers. This dynamic information is linked with the local metabolic activity that drives these scatterers. Our technique can explore subcellular scales with micrometric resolution and dynamics ranging from the millisecond to seconds. By this mean we studied a wide range of tissues, animal and human in both normal and pathological conditions (cancer, ischemia, osmotic shock…) in different organs such as liver, kidney, and brain among others. Different cells, undetectable with FF-OCT, were identified (erythrocytes, hepatocytes…). Different scatterers clusters express different characteristic times and thus can be related to different mechanisms that we identify with metabolic functions. We are confident that the D-FFOCT, by accessing to a new spatiotemporal metabolic contrast, will be a leading technique on tissue imaging and for better medical diagnosis.

Rainbow Fourier Transform

NASA Technical Reports Server (NTRS)

Alexandrov, Mikhail D.; Cairns, Brian; Mishchenko, Michael I.

2012-01-01

We present a novel technique for remote sensing of cloud droplet size distributions. Polarized reflectances in the scattering angle range between 135deg and 165deg exhibit a sharply defined rainbow structure, the shape of which is determined mostly by single scattering properties of cloud particles, and therefore, can be modeled using the Mie theory. Fitting the observed rainbow with such a model (computed for a parameterized family of particle size distributions) has been used for cloud droplet size retrievals. We discovered that the relationship between the rainbow structures and the corresponding particle size distributions is deeper than it had been commonly understood. In fact, the Mie theory-derived polarized reflectance as a function of reduced scattering angle (in the rainbow angular range) and the (monodisperse) particle radius appears to be a proxy to a kernel of an integral transform (similar to the sine Fourier transform on the positive semi-axis). This approach, called the rainbow Fourier transform (RFT), allows us to accurately retrieve the shape of the droplet size distribution by the application of the corresponding inverse transform to the observed polarized rainbow. While the basis functions of the proxy-transform are not exactly orthogonal in the finite angular range, this procedure needs to be complemented by a simple regression technique, which removes the retrieval artifacts. This non-parametric approach does not require any a priori knowledge of the droplet size distribution functional shape and is computationally fast (no look-up tables, no fitting, computations are the same as for the forward modeling).

Stimulated resonant x-ray Raman scattering with incoherent radiation

NASA Astrophysics Data System (ADS)

Weninger, Clemens; Rohringer, Nina

2013-11-01

We present a theoretical study on stimulated electronic Raman scattering in neon by resonant excitation with an x-ray free electron laser (XFEL). This study is in support of the recent experimental demonstration [C. Weninger , Phys. Rev. Lett. (to be published)] of stimulated x-ray Raman scattering. Focusing the broadband XFEL pulses into a cell of neon gas at atmospheric pressure a strong inelastic x-ray scattering signal in the forward direction was observed, as the x-ray energy was varied across the region of core-excited Rydberg states and the K edge. The broadband and intrinsically incoherent x-ray pulses from the XFEL lead to a rich, structured line shape of the scattered radiation. We present a generalized Maxwell-Liouville-von Neumann approach to self-consistently solve for the amplification of the scattered radiation along with the time evolution of the density matrix of the atomic and residual ionic system. An in-depth analysis of the evolution of the emission spectra as a function of the Raman gain is presented. Furthermore, we propose the use of statistical methods to obtain high-resolution scattering data beyond the lifetime broadening despite pumping with incoherent x-ray pulses.

Complex refractive index of Martian dust - Wavelength dependence and composition

NASA Technical Reports Server (NTRS)

Pang, K.; Ajello, J. M.

1977-01-01

The size distribution and complex refractive index of Martian dust-cloud particles observed in 1971 with the Mariner 9 UV spectrometer are determined by matching the observed single-scattering albedo and phase function with Mie-scattering calculations for size distributions of spheres. Values of phase function times single-scattering albedo are presented for 12 wavelength intervals in the range from 190 to 350 nm, and best-fit values are obtained for the absorption index. It is found that the absorption index of the dust particles increases with decreasing wavelength from 350 to about 210 nm and then drops off shortward of 210 nm, with a structural shoulder occurring in the absorption spectrum between 240 and 250 nm. A search for a candidate material that can explain the strong UV absorption yields TiO2, whose anatase polymorph has an absorption spectrum matching that of the Martian dust. The TiO2 content of the dust particles is estimated to be a few percent or less.

Look-Ahead Distance of a fiber probe used to assist neurosurgery: Phantom and Monte Carlo study

NASA Astrophysics Data System (ADS)

Qian, Zhiyu; Victor, Sunder S.; Gu, Yueqing; Giller, Cole A.; Liu, Hanli

2003-08-01

A short-separation, optical reflectance probe has been developed to assist the neurosurgeon in functional neurosurgery for accurate localization of the surgical target. Because of the scattering nature of tissue, the optical probe has a "Look Ahead Distance" (LAD), at which the measured optical reflectance starts to "see" or "sense" the underlying brain structure due to the difference in light scattering of tissue. To quantify the LAD, 2-layer laboratory phantoms have been developed to mimic gray and white matter of the brain, and Monte Carlo simulations have been also used to confirm the experimental findings. Based on both the laboratory and simulation results, a quantitative empirical equation is developed to express the LAD as a function of scattering coefficient of the measured tissue for a 400-micron-diameter fiber probe. The quantified LAD of the probe is highly desirable so as to improve the spatial resolution of the probe for better surgery guidance.

X-ray scattering measurements of dissociation-induced metallization of dynamically compressed deuterium

DOE PAGES

Davis, P.; Döppner, T.; Rygg, J. R.; ...

2016-04-18

Hydrogen, the simplest element in the universe, has a surprisingly complex phase diagram. Because of applications to planetary science, inertial confinement fusion and fundamental physics, its high-pressure properties have been the subject of intense study over the past two decades. While sophisticated static experiments have probed hydrogen’s structure at ever higher pressures, studies examining the higher-temperature regime using dynamic compression have mostly been limited to optical measurement techniques. Here we present spectrally resolved x-ray scattering measurements from plasmons in dynamically compressed deuterium. Combined with Compton scattering, and velocity interferometry to determine shock pressure and mass density, this allows us tomore » extract ionization state as a function of compression. Furthermore, the onset of ionization occurs close in pressure to where density functional theory-molecular dynamics (DFT-MD) simulations show molecular dissociation, suggesting hydrogen transitions from a molecular and insulating fluid to a conducting state without passing through an intermediate atomic phase.« less

Charge structure of the hadronic final state in deep-inelastic muon-nucleon scattering

NASA Astrophysics Data System (ADS)

Arneodo, M.; Arvidson, A.; Aubert, J. J.; Bedełek, J.; Beaufays, J.; Bee, C. P.; Benchouk, C.; Berghoff, G.; Bird, I.; Blum, D.; Böhm, E.; de Bouard, X.; Brasse, F. W.; Braun, H.; Broll, C.; Brown, S.; Brück, H.; Calen, H.; Chima, J. S.; Ciborowski, J.; Clifft, R.; Coignet, G.; Combley, F.; Coughlan, J.; D'Agostini, G.; Dahlgren, S.; Dengler, F.; Derado, I.; Dreyer, T.; Drees, J.; Düren, M.; Eckardt, V.; Edwards, A.; Edwards, M.; Ernst, T.; Eszes, G.; Favier, J.; Ferrero, M. I.; Figiel, J.; Flauger, W.; Foster, J.; Ftáčnik, J.; Gabathuler, E.; Gajewski, J.; Gamet, R.; Gayler, J.; Geddes, N.; Grafström, P.; Grard, F.; Haas, J.; Hagberg, E.; Hasert, F. J.; Hayman, P.; Heusse, P.; Jaffré, M.; Jachołkowska, A.; Janata, F.; Jancsó, G.; Johnson, A. S.; Kabuss, E. M.; Kellner, G.; Korbel, V.; Krüger, J.; Kullander, S.; Landgraf, U.; Lanske, D.; Loken, J.; Long, K.; Maire, M.; Malecki, P.; Manz, A.; Maselli, S.; Mohr, W.; Montanet, F.; Montgomery, H. E.; Nagy, E.; Nassalski, J.; Norton, P. R.; Oakham, F. G.; Osborne, A. M.; Pascaud, C.; Pawlik, B.; Payre, P.; Peroni, C.; Peschel, H.; Pessard, H.; Pettinghale, J.; Pietrzyk, B.; Pietrzyk, U.; Pönsgen, B.; Pötsch, M.; Renton, P.; Ribarics, P.; Rith, K.; Rondio, E.; Sandacz, A.; Scheer, M.; Schlagböhmer, A.; Schiemann, H.; Schmitz, N.; Schneegans, M.; Schneider, A.; Scholz, M.; Schröder, T.; Schultze, K.; Sloan, T.; Stier, H. E.; Studt, M.; Taylor, G. N.; Thénard, J. M.; Thompson, J. C.; de La Torre, A.; Toth, J.; Urban, L.; Wallucks, W.; Whalley, M.; Wheeler, S.; Williams, W. S. C.; Wimpenny, S. J.; Windmolders, R.; Wolf, G.

1988-09-01

The general charge properties of the hadronic final state produced in μ + p and μ + d interactions at 280 GeV are investigated. Quark charge retention and local charge compensation is observed. The ratio F {2/ n }/ F {2/ p } of the neutron to proton structure function is derived from the measurement of the average hadronic charge in μ d interactions.

Conduction in fully ionized liquid metals

NASA Technical Reports Server (NTRS)

Stevenson, D. J.; Ashcroft, N. W.

1973-01-01

Electron transport is considered in high density fully ionized liquid metals. Ionic structure is described in terms of hard-sphere correlation functions and the scattering is determined from self-consistently screened point ions. Applications to the physical properties of the deep interior of Jupiter are briefly considered.

Pressure cell for investigations of solid-liquid interfaces by neutron reflectivity.

PubMed

Kreuzer, Martin; Kaltofen, Thomas; Steitz, Roland; Zehnder, Beat H; Dahint, Reiner

2011-02-01

We describe an apparatus for measuring scattering length density and structure of molecular layers at planar solid-liquid interfaces under high hydrostatic pressure conditions. The device is designed for in situ characterizations utilizing neutron reflectometry in the pressure range 0.1-100 MPa at temperatures between 5 and 60 °C. The pressure cell is constructed such that stratified molecular layers on crystalline substrates of silicon, quartz, or sapphire with a surface area of 28 cm(2) can be investigated against noncorrosive liquid phases. The large substrate surface area enables reflectivity to be measured down to 10(-5) (without background correction) and thus facilitates determination of the scattering length density profile across the interface as a function of applied load. Our current interest is on the stability of oligolamellar lipid coatings on silicon surfaces against aqueous phases as a function of applied hydrostatic pressure and temperature but the device can also be employed to probe the structure of any other solid-liquid interface.

Polarized deep inelastic scattering off the neutron from gauge/string duality

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao Jianhua; Mou Zonggang; Department of Physics, Shandong University, Jinan, Shandong, 250100

2010-05-01

We investigate deep inelastic scattering off the polarized 'neutron' using gauge/string duality. The 'neutron' corresponds to a supergravity mode of the neutral dilatino. Through introducing the Pauli interaction term into the action in AdS{sub 5} space, we calculate the polarized deep inelastic structure functions of the 'neutron' in supergravity approximation at large t' Hooft coupling {lambda} and finite x with {lambda}{sup -1/2}<

Structure of water in mesoporous organosilica by calorimetry and inelastic neutron scattering

NASA Astrophysics Data System (ADS)

Levy, Esthy; Kolesnikov, Alexander I.; Li, Jichen; Mastai, Yitzhak

2009-01-01

In this paper, we describe the preparation of mesoporous organosilica samples with hydrophilic or hydrophobic organic functionality inside the silica channel. We synthesized mesoporous organosilica of identical pore sizes based on two different organic surface functionality namely hydrophobic (based on octyltriethoxysilane OTES) and hydrophilic (3-aminopropyltriethoxysilane ATES) and MCM-41 was used as a reference system. The structure of water/ice in those porous silica samples have been investigated over a range temperatures by differential scanning calorimetry (DSC) and inelastic neutron scattering (INS). INS study revealed that water confined in hydrophobic mesoporous organosilica shows vibrational behavior strongly different than bulk water. It consists of two states: water with strong and weak hydrogen bonds (with ratio 1:2.65, respectively), compared to ice-Ih. The corresponding O-O distances in these water states are 2.67 and 2.87 Ǻ, which strongly differ compared to ice-Ih (2.76 Ǻ). INS spectra for water in hydrophilic mesoporous organosilica ATES show behavior similar to bulk water, but with greater degree of disorder.

High-energy x-ray scattering quantification of in-situ-loading-related strain gradients spanning the dentinoenamel junction (DEJ) in bovine tooth specimens.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almer, J. D.; Stock, S. R.; Northeastern Univ.

2010-08-26

High energy X-ray scattering (80.7keV photons) at station 1-ID of the Advanced Photon Source quantified internal strains as a function of applied stress in mature bovine tooth. These strains were mapped from dentin through the dentinoenamel junction (DEJ) into enamel as a function of applied compressive stress in two small parallelepiped specimens. One specimen was loaded perpendicular to the DEJ and the second parallel to the DEJ. Internal strains in enamel and dentin increased and, as expected from the relative values of the Young's modulus, the observed strains were much higher in dentin than in enamel. Large strain gradients weremore » observed across the DEJ, and the data suggest that the mantle dentin-DEJ-aprismatic enamel structure may shield the near-surface volume of the enamel from large strains. In the enamel, drops in internal strain for applied stresses above 40MPa also suggest that this structure had cracked.« less

AdS Black Disk Model for Small-x Deep Inelastic Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cornalba, Lorenzo; Costa, Miguel S.; Penedones, Joao

2010-08-13

Using the approximate conformal invariance of QCD at high energies we consider a simple anti-de Sitter black disk model to describe saturation in deep inelastic scattering. Deep inside saturation the structure functions have the same power law scaling, F{sub T}{approx}F{sub L}{approx}x{sup -{omega}}, where {omega} is related to the expansion rate of the black disk with energy. Furthermore, the ratio F{sub L}/F{sub T} is given by the universal value (1+{omega}/3+{omega}), independently of the target. For {gamma}*-{gamma}* scattering at high energies we obtain explicit expressions and ratios for the total cross sections of transverse and longitudinal photons in terms of the singlemore » parameter {omega}.« less

Small angle scattering from protein/sugar conjugates

NASA Astrophysics Data System (ADS)

Jackson, Andrew; White, John

2006-11-01

The Maillard reaction between free amine groups on proteins and sugars is well known. We have examined the effect of the reaction of the casein group of milk proteins with sugars on their nanoscale structure and aggregation. The small angle neutron scattering from beta casein and sodium caseinate and their sugar conjugates have been studied as a function of solution concentration. At high conjugate concentration (greater than ca. 5 mg/ml) the addition of sugar reduces supra-micellar aggregation of the protein whilst at lower concentration, where the protein is expected to be deaggregated already, little effect is seen. Guinier analysis of the scattering data show a radius of gyration of around 75 A˚ for beta casein in solution and around 80 A˚ for the sucrose conjugate.

Light scattering techniques for the characterization of optical components

NASA Astrophysics Data System (ADS)

Hauptvogel, M.; Schröder, S.; Herffurth, T.; Trost, M.; von Finck, A.; Duparré, A.; Weigel, T.

2017-11-01

The rapid developments in optical technologies generate increasingly higher and sometimes completely new demands on the quality of materials, surfaces, components, and systems. Examples for such driving applications are the steadily shrinking feature sizes in semiconductor lithography, nanostructured functional surfaces for consumer optics, and advanced optical systems for astronomy and space applications. The reduction of surface defects as well as the minimization of roughness and other scatter-relevant irregularities are essential factors in all these areas of application. Quality-monitoring for analysing and improving those properties must ensure that even minimal defects and roughness values can be detected reliably. Light scattering methods have a high potential for a non-contact, rapid, efficient, and sensitive determination of roughness, surface structures, and defects.

Gaps in Protoplanetary Disks as Signatures of Planets. III. Polarization

NASA Astrophysics Data System (ADS)

Jang-Condell, Hannah

2017-01-01

Polarimetric observations of T Tauri and Herbig Ae/Be stars are a powerful way to image protoplanetary disks. However, interpretation of these images is difficult because the degree of polarization is highly sensitive to the angle of scattering of stellar light off the disk surface. We examine how disks with and without gaps created by planets appear in scattered polarized light as a function of inclination angle. Isophotes of inclined disks without gaps are distorted in polarized light, giving the appearance that the disks are more eccentric or more highly inclined than they truly are. Apparent gap locations are unaffected by polarization, but the gap contrast changes. In face-on disks with gaps, we find that the brightened far edge of the gap scatters less polarized light than the rest of the disk, resulting in slightly decreased contrast between the gap trough and the brightened far edge. In inclined disks, gaps can take on the appearance of being localized “holes” in brightness rather than full axisymmetric structures. Photocenter offsets along the minor axis of the disk in both total intensity and polarized intensity images can be readily explained by the finite thickness of the disk. Alone, polarized scattered light images of disks do not necessarily reveal intrinsic disk structure. However, when combined with total intensity images, the orientation of the disk can be deduced and much can be learned about disk structure and dust properties.

Velocity persistence of Brownian particles generated in a glow discharge

NASA Astrophysics Data System (ADS)

Hurd, Alan J.; Ho, Pauline

1989-06-01

Quasielastic light scattering from Brownian particles in the rarefied environment of a glow discharge exhibits Gaussianlike intensity correlation functions owing to the long mean free paths of the particles. The shape of the correlation function depends on the particles' average thermal velocity and friction coefficient, which can be related to aggregate mass and structure, and indicates a crossover from kinetic to hydrodynamic behavior.

Bootstrapping a five-loop amplitude using Steinmann relations

DOE PAGES

Caron-Huot, Simon; Dixon, Lance J.; McLeod, Andrew; ...

2016-12-05

Here, the analytic structure of scattering amplitudes is restricted by Steinmann relations, which enforce the vanishing of certain discontinuities of discontinuities. We show that these relations dramatically simplify the function space for the hexagon function bootstrap in planar maximally supersymmetric Yang-Mills theory. Armed with this simplification, along with the constraints of dual conformal symmetry and Regge exponentiation, we obtain the complete five-loop six-particle amplitude.

Predictive Design of Interfacial Functionality in Polymer Matrix Composites

DTIC Science & Technology

2017-05-24

structural design criteria. Due to the poor accessibility of interfaces by experimental means, little is known about the molecular definition, defect...is designed to allow for concurrent light scattering measurements, which establishes a unique experimental resource. We were able to leverage this...AFRL-AFOSR-VA-TR-2017-0103 Predictive Design of Interfacial Functionality in Polymer Matrix Composites John Kieffer UNIVERSITY OF MICHIGAN 503

Combined Henyey-Greenstein and Rayleigh phase function.

PubMed

Liu, Quanhua; Weng, Fuzhong

2006-10-01

The phase function is an important parameter that affects the distribution of scattered radiation. In Rayleigh scattering, a scatterer is approximated by a dipole, and its phase function is analytically related to the scattering angle. For the Henyey-Greenstein (HG) approximation, the phase function preserves only the correct asymmetry factor (i.e., the first moment), which is essentially important for anisotropic scattering. When the HG function is applied to small particles, it produces a significant error in radiance. In addition, the HG function is applied only for an intensity radiative transfer. We develop a combined HG and Rayleigh (HG-Rayleigh) phase function. The HG phase function plays the role of modulator extending the application of the Rayleigh phase function for small asymmetry scattering. The HG-Rayleigh phase function guarantees the correct asymmetry factor and is valid for a polarization radiative transfer. It approaches the Rayleigh phase function for small particles. Thus the HG-Rayleigh phase function has wider applications for both intensity and polarimetric radiative transfers. For microwave radiative transfer modeling in this study, the largest errors in the brightness temperature calculations for weak asymmetry scattering are generally below 0.02 K by using the HG-Rayleigh phase function. The errors can be much larger, in the 1-3 K range, if the Rayleigh and HG functions are applied separately.

Multi-frequency subspace migration for imaging of perfectly conducting, arc-like cracks in full- and limited-view inverse scattering problems

NASA Astrophysics Data System (ADS)

Park, Won-Kwang

2015-02-01

Multi-frequency subspace migration imaging techniques are usually adopted for the non-iterative imaging of unknown electromagnetic targets, such as cracks in concrete walls or bridges and anti-personnel mines in the ground, in the inverse scattering problems. It is confirmed that this technique is very fast, effective, robust, and can not only be applied to full- but also to limited-view inverse problems if a suitable number of incidents and corresponding scattered fields are applied and collected. However, in many works, the application of such techniques is heuristic. With the motivation of such heuristic application, this study analyzes the structure of the imaging functional employed in the subspace migration imaging technique in two-dimensional full- and limited-view inverse scattering problems when the unknown targets are arbitrary-shaped, arc-like perfectly conducting cracks located in the two-dimensional homogeneous space. In contrast to the statistical approach based on statistical hypothesis testing, our approach is based on the fact that the subspace migration imaging functional can be expressed by a linear combination of the Bessel functions of integer order of the first kind. This is based on the structure of the Multi-Static Response (MSR) matrix collected in the far-field at nonzero frequency in either Transverse Magnetic (TM) mode (Dirichlet boundary condition) or Transverse Electric (TE) mode (Neumann boundary condition). The investigation of the expression of imaging functionals gives us certain properties of subspace migration and explains why multi-frequency enhances imaging resolution. In particular, we carefully analyze the subspace migration and confirm some properties of imaging when a small number of incident fields are applied. Consequently, we introduce a weighted multi-frequency imaging functional and confirm that it is an improved version of subspace migration in TM mode. Various results of numerical simulations performed on the far-field data affected by large amounts of random noise are similar to the analytical results derived in this study, and they provide a direction for future studies.

Single-coil properties and concentration effects for polyelectrolyte-like wormlike micelles: a Monte Carlo study

NASA Astrophysics Data System (ADS)

Cannavacciuolo, Luigi; Skov Pedersen, Jan; Schurtenberger, Peter

2002-03-01

Results of an extensive Monte Carlo (MC) study on both single and many semiflexible charged chains with excluded volume (EV) are summarized. The model employed has been tailored to mimic wormlike micelles in solution. Simulations have been performed at different ionic strengths of added salt, charge densities, chain lengths and volume fractions Φ, covering the dilute to concentrated regime. At infinite dilution the scattering functions can be fitted by the same fitting functions as for uncharged semiflexible chains with EV, provided that an electrostatic contribution bel is added to the bare Kuhn length. The scaling of bel is found to be more complex than the Odijk-Skolnick-Fixman predictions, and qualitatively compatible with more recent variational calculations. Universality in the scaling of the radius of gyration is found if all lengths are rescaled by the total Kuhn length. At finite concentrations, the simple model used is able to reproduce the structural peak in the scattering function S(q) observed in many experiments, as well as other properties of polyelectrolytes (PELs) in solution. Universal behaviour of the forward scattering S(0) is established after a rescaling of Φ. MC data are found to be in very good agreement with experimental scattering measurements with equilibrium PELs, which are giant wormlike micelles formed in mixtures of nonionic and ionic surfactants in dilute aqueous solution, with added salt.

Analysis of dependent scattering mechanism in hard-sphere Yukawa random media

NASA Astrophysics Data System (ADS)

Wang, B. X.; Zhao, C. Y.

2018-06-01

The structural correlations in the microscopic structures of random media can induce the dependent scattering mechanism and thus influence the optical scattering properties. Based on our recent theory on the dependent scattering mechanism in random media composed of discrete dipolar scatterers [B. X. Wang and C. Y. Zhao, Phys. Rev. A 97, 023836 (2018)], in this paper, we study the hard-sphere Yukawa random media, in order to further elucidate the role of structural correlations in the dependent scattering mechanism and hence optical scattering properties. Here, we consider charged colloidal suspensions, whose effective pair interaction between colloids is described by a screened Coulomb (Yukawa) potential. By means of adding salt ions, the pair interaction between the charged particles can be flexibly tailored and therefore the structural correlations are modified. It is shown that this strategy can affect the optical properties significantly. For colloidal TiO2 suspensions, the modification of electric and magnetic dipole excitations induced by the structural correlations can substantially influence the optical scattering properties, in addition to the far-field interference effect described by the structure factor. However, this modification is only slightly altered by different salt concentrations and is mainly because of the packing-density-dependent screening effect. On the other hand, for low refractive index colloidal polystyrene suspensions, the dependent scattering mechanism mainly involves the far-field interference effect, and the effective exciting field amplitude for the electric dipole almost remains unchanged under different structural correlations. The present study has profound implications for understanding the role of structural correlations in the dependent scattering mechanism.

Intermolecular correlations are necessary to explain diffuse scattering from protein crystals

DOE PAGES

Peck, Ariana; Poitevin, Frederic; Lane, Thomas Joseph

2018-02-21

Conformational changes drive protein function, including catalysis, allostery, and signaling. X-ray diffuse scattering from protein crystals has frequently been cited as a probe of these correlated motions, with significant potential to advance our understanding of biological dynamics. However, recent work challenged this prevailing view, suggesting instead that diffuse scattering primarily originates from rigid body motions and could therefore be applied to improve structure determination. To investigate the nature of the disorder giving rise to diffuse scattering, and thus the potential applications of this signal, a diverse repertoire of disorder models was assessed for its ability to reproduce the diffuse signalmore » reconstructed from three protein crystals. This comparison revealed that multiple models of intramolecular conformational dynamics, including ensemble models inferred from the Bragg data, could not explain the signal. Models of rigid body or short-range liquid-like motions, in which dynamics are confined to the biological unit, showed modest agreement with the diffuse maps, but were unable to reproduce experimental features indicative of long-range correlations. Extending a model of liquid-like motions to include disorder across neighboring proteins in the crystal significantly improved agreement with all three systems and highlighted the contribution of intermolecular correlations to the observed signal. These findings anticipate a need to account for intermolecular disorder in order to advance the interpretation of diffuse scattering to either extract biological motions or aid structural inference.« less

Intermolecular correlations are necessary to explain diffuse scattering from protein crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peck, Ariana; Poitevin, Frederic; Lane, Thomas Joseph

Conformational changes drive protein function, including catalysis, allostery, and signaling. X-ray diffuse scattering from protein crystals has frequently been cited as a probe of these correlated motions, with significant potential to advance our understanding of biological dynamics. However, recent work challenged this prevailing view, suggesting instead that diffuse scattering primarily originates from rigid body motions and could therefore be applied to improve structure determination. To investigate the nature of the disorder giving rise to diffuse scattering, and thus the potential applications of this signal, a diverse repertoire of disorder models was assessed for its ability to reproduce the diffuse signalmore » reconstructed from three protein crystals. This comparison revealed that multiple models of intramolecular conformational dynamics, including ensemble models inferred from the Bragg data, could not explain the signal. Models of rigid body or short-range liquid-like motions, in which dynamics are confined to the biological unit, showed modest agreement with the diffuse maps, but were unable to reproduce experimental features indicative of long-range correlations. Extending a model of liquid-like motions to include disorder across neighboring proteins in the crystal significantly improved agreement with all three systems and highlighted the contribution of intermolecular correlations to the observed signal. These findings anticipate a need to account for intermolecular disorder in order to advance the interpretation of diffuse scattering to either extract biological motions or aid structural inference.« less

The three-dimensional structure of diaminopimelate decarboxylase from Mycobacterium tuberculosis reveals a tetrameric enzyme organisation.

PubMed

Weyand, Simone; Kefala, Georgia; Svergun, Dmitri I; Weiss, Manfred S

2009-09-01

The three-dimensional structure of the enzyme diaminopimelate decarboxylase from Mycobacterium tuberculosis has been determined in a new crystal form and refined to a resolution of 2.33 A. The monoclinic crystals contain one tetramer exhibiting D(2)-symmetry in the asymmetric unit. The tetramer exhibits a donut-like structure with a hollow interior. All four active sites are accessible only from the interior of the tetrameric assembly. Small-angle X-ray scattering indicates that in solution the predominant oligomeric species of the protein is a dimer, but also that higher oligomers exist at higher protein concentrations. The observed scattering data are best explained by assuming a dimer-tetramer equilibrium with about 7% tetramers present in solution. Consequently, at the elevated protein concentrations in the crowded environment inside the cell the observed tetramer may constitute the biologically relevant functional unit of the enzyme.

Polarization-dependent bi-functional metasurface for directive radiation and diffusion-like scattering

NASA Astrophysics Data System (ADS)

Cui, Li; Wang, Wenjun; Ding, Guowen; Chen, Ke; Zhao, Junming; Jiang, Tian; Zhu, Bo; Feng, Yijun

2017-11-01

In this paper, we design a bi-functional metasurface with different spatial distribution of reflection phase responses depending on the incident polarization. The metasurface with a thickness of only 0.067 λ0 (λ0 is the working wavelength) is constructed by unit cells composing two orthogonal I-shaped metallic structures, and the reflection phase for x- and y-linearly polarized incidence can be independently controlled by the geometric parameters. The metasurface can work as a flat parabolic reflector antenna with a maximum gain reaching about 22 dBi around 9.5 GHz, when it is illuminated by the x-polarized feed source of an offset open-ended waveguide antenna. Meanwhile, designed with randomly distributed reflection phases, the proposed metasurface can behave as an electromagnetic (EM) diffusion-like surface, which is capable of suppressing the backward scattering in a broadband from 8.5 GHz to 14 GHz for y-polarized incidence. By this strategy of EM functionality integration, a metasurface reflector antenna equipped with stealth technique to achieve simultaneously high gain and low backward scattering is obtained. Finally, experiments have been carried out to demonstrate this design principle, which agree with the simulation results. The proposed metasurface could offer a promising route for designing EM devices with polarization-dependent multi-functionalities.

Structure of the floating water bridge and water in an electric field

PubMed Central

Skinner, Lawrie B.; Benmore, Chris J.; Shyam, Badri; Weber, J. K. R.; Parise, John B.

2012-01-01

The floating water bridge phenomenon is a freestanding rope-shaped connection of pure liquid water, formed under the influence of a high potential difference (approximately 15 kV). Several recent spectroscopic, optical, and neutron scattering studies have suggested that the origin of the bridge is associated with the formation of anisotropic chains of water molecules in the liquid. In this work, high energy X-ray diffraction experiments have been performed on a series of floating water bridges as a function of applied voltage, bridge length, and position within the bridge. The two-dimensional X-ray scattering data showed no direction-dependence, indicating that the bulk water molecules do not exhibit any significant preferred orientation along the electric field. The only structural changes observed were those due to heating, and these effects were found to be the same as for bulk water. These X-ray scattering measurements are supported by molecular dynamics (MD) simulations which were performed under electric fields of 106 V/m and 109 V/m. Directional structure factor calculations were made from these simulations parallel and perpendicular to the E-field. The 106 V/m model showed no significant directional-dependence (anisotropy) in the structure factors. The 109 V/m model however, contained molecules aligned by the E-field, and had significant structural anisotropy. PMID:23010930

Radiative heat transfer in strongly forward scattering media using the discrete ordinates method

NASA Astrophysics Data System (ADS)

Granate, Pedro; Coelho, Pedro J.; Roger, Maxime

2016-03-01

The discrete ordinates method (DOM) is widely used to solve the radiative transfer equation, often yielding satisfactory results. However, in the presence of strongly forward scattering media, this method does not generally conserve the scattering energy and the phase function asymmetry factor. Because of this, the normalization of the phase function has been proposed to guarantee that the scattering energy and the asymmetry factor are conserved. Various authors have used different normalization techniques. Three of these are compared in the present work, along with two other methods, one based on the finite volume method (FVM) and another one based on the spherical harmonics discrete ordinates method (SHDOM). In addition, the approximation of the Henyey-Greenstein phase function by a different one is investigated as an alternative to the phase function normalization. The approximate phase function is given by the sum of a Dirac delta function, which accounts for the forward scattering peak, and a smoother scaled phase function. In this study, these techniques are applied to three scalar radiative transfer test cases, namely a three-dimensional cubic domain with a purely scattering medium, an axisymmetric cylindrical enclosure containing an emitting-absorbing-scattering medium, and a three-dimensional transient problem with collimated irradiation. The present results show that accurate predictions are achieved for strongly forward scattering media when the phase function is normalized in such a way that both the scattered energy and the phase function asymmetry factor are conserved. The normalization of the phase function may be avoided using the FVM or the SHDOM to evaluate the in-scattering term of the radiative transfer equation. Both methods yield results whose accuracy is similar to that obtained using the DOM along with normalization of the phase function. Very satisfactory predictions were also achieved using the delta-M phase function, while the delta-Eddington phase function and the transport approximation may perform poorly.

Modeling of high‐frequency seismic‐wave scattering and propagation using radiative transfer theory

USGS Publications Warehouse

Zeng, Yuehua

2017-01-01

This is a study of the nonisotropic scattering process based on radiative transfer theory and its application to the observation of the M 4.3 aftershock recording of the 2008 Wells earthquake sequence in Nevada. Given a wide range of recording distances from 29 to 320 km, the data provide a unique opportunity to discriminate scattering models based on their distance‐dependent behaviors. First, we develop a stable numerical procedure to simulate nonisotropic scattering waves based on the 3D nonisotropic scattering theory proposed by Sato (1995). By applying the simulation method to the inversion of M 4.3 Wells aftershock recordings, we find that a nonisotropic scattering model, dominated by forward scattering, provides the best fit to the observed high‐frequency direct S waves and S‐wave coda velocity envelopes. The scattering process is governed by a Gaussian autocorrelation function, suggesting a Gaussian random heterogeneous structure for the Nevada crust. The model successfully explains the common decay of seismic coda independent of source–station locations as a result of energy leaking from multiple strong forward scattering, instead of backscattering governed by the diffusion solution at large lapse times. The model also explains the pulse‐broadening effect in the high‐frequency direct and early arriving S waves, as other studies have found, and could be very important to applications of high‐frequency wave simulation in which scattering has a strong effect. We also find that regardless of its physical implications, the isotropic scattering model provides the same effective scattering coefficient and intrinsic attenuation estimates as the forward scattering model, suggesting that the isotropic scattering model is still a viable tool for the study of seismic scattering and intrinsic attenuation coefficients in the Earth.

Experimental and theoretical study of rotationally inelastic diffraction of H{sub 2}(D{sub 2}) from methyl-terminated Si(111)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nihill, Kevin J.; Hund, Zachary M.; Sibener, S. J., E-mail: s-sibener@uchicago.edu

2016-08-28

Fundamental details concerning the interaction between H{sub 2} and CH{sub 3}–Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H{sub 2} and D{sub 2} from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H{sub 2} compared to the strong RID features observed for D{sub 2} over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuationmore » of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH{sub 3}–Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H{sub 2} and D{sub 2} have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H{sub 2} (D{sub 2}) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H{sub 2}(D{sub 2})/CH{sub 3}−Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H{sub 2} with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.« less

Inelastic neutron scattering of large molecular systems: The case of the original benzylic amide [2]catenane

NASA Astrophysics Data System (ADS)

Caciuffo, Roberto; Esposti, Alessandra Degli; Deleuze, Michael S.; Leigh, David A.; Murphy, Aden; Paci, Barbara; Parker, Stewart F.; Zerbetto, Francesco

1998-12-01

The inelastic neutron scattering (INS) spectrum of the original benzylic amide [2]catenane is recorded and simulated by a semiempirical quantum chemical procedure coupled with the most comprehensive approach available to date, the CLIMAX program. The successful simulation of the spectrum indicates that the modified neglect of differential overlap (MNDO) model can reproduce the intramolecular vibrations of a molecular system as large as a catenane (136 atoms). Because of the computational costs involved and some numerical instabilities, a less expensive approach is attempted which involves the molecular mechanics-based calculation of the INS response in terms of the most basic formulation for the scattering activity. The encouraging results obtained validate the less computationally intensive procedure and allow its extension to the calculation of the INS spectrum for a second, theoretical, co-conformer, which, although structurally and energetically reasonable, is not, in fact, found in the solid state. The second structure was produced by a Monte Carlo simulated annealing method run in the conformational space (a procedure that would have been prohibitively expensive at the semiempirical level) and is characterized by a higher degree of intramolecular hydrogen bonding than the x-ray structure. The two alternative structures yield different simulated spectra, only one of which, the authentic one, is compatible with the experimental data. Comparison of the two simulated and experimental spectra affords the identification of an inelastic neutron scattering spectral signature of the correct hydrogen bonding motif in the region slightly above 700 cm-1. The study illustrates that combinations of simulated INS data and experimental results can be successfully used to discriminate between different proposed structures or possible hydrogen bonding motifs in large functional molecular systems.

Exciton scattering approach for optical spectra calculations in branched conjugated macromolecules

NASA Astrophysics Data System (ADS)

Li, Hao; Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei; Chernyak, Vladimir Y.

2016-12-01

The exciton scattering (ES) technique is a multiscale approach based on the concept of a particle in a box and developed for efficient calculations of excited-state electronic structure and optical spectra in low-dimensional conjugated macromolecules. Within the ES method, electronic excitations in molecular structure are attributed to standing waves representing quantum quasi-particles (excitons), which reside on the graph whose edges and nodes stand for the molecular linear segments and vertices, respectively. Exciton propagation on the linear segments is characterized by the exciton dispersion, whereas exciton scattering at the branching centers is determined by the energy-dependent scattering matrices. Using these ES energetic parameters, the excitation energies are then found by solving a set of generalized "particle in a box" problems on the graph that represents the molecule. Similarly, unique energy-dependent ES dipolar parameters permit calculations of the corresponding oscillator strengths, thus, completing optical spectra modeling. Both the energetic and dipolar parameters can be extracted from quantum-chemical computations in small molecular fragments and tabulated in the ES library for further applications. Subsequently, spectroscopic modeling for any macrostructure within a considered molecular family could be performed with negligible numerical effort. We demonstrate the ES method application to molecular families of branched conjugated phenylacetylenes and ladder poly-para-phenylenes, as well as structures with electron donor and acceptor chemical substituents. Time-dependent density functional theory (TD-DFT) is used as a reference model for electronic structure. The ES calculations accurately reproduce the optical spectra compared to the reference quantum chemistry results, and make possible to predict spectra of complex macromolecules, where conventional electronic structure calculations are unfeasible.

Microgravity Foam Structure and Rheology

NASA Technical Reports Server (NTRS)

Durian, Douglas J.

1996-01-01

The objective of this research was to exploit rheological and multiple-light scattering techniques, and ultimately microgravity conditions, in order to quantify and elucidate the unusual elastic character of foams in terms of their underlying microscopic structure and dynamics. Special interest was in determining how this elastic character vanishes, i.e. how the foam melts into a simple viscous liquid, as a function of both increasing liquid content and shear strain rate.

Recovering refractive index correlation function from measurement of tissue scattering phase function (Conference Presentation)

NASA Astrophysics Data System (ADS)

Rogers, Jeremy D.

2016-03-01

Numerous methods have been developed to quantify the light scattering properties of tissue. These properties are of interest in diagnostic and screening applications due to sensitivity to changes in tissue ultrastructure and changes associated with disease such as cancer. Tissue is considered a weak scatterer because that the mean free path is much larger than the correlation length. When this is the case, all scattering properties can be calculated from the refractive index correlation function Bn(r). Direct measurement of Bn(r) is challenging because it requires refractive index measurement at high resolution over a large tissue volume. Instead, a model is usually assumed. One particularly useful model, the Whittle-Matern function includes several realistic function types such as mass fractal and exponential. Optical scattering properties for weakly scattering media can be determined analytically from Bn(r) by applying the Rayleigh-Gans-Debye (RGD) or Born Approximation, and so measured scattering properties are used to fit parameters of the model function. Direct measurement of Bn(r) would provide confirmation that the function is a good representation of tissue or help in identifying the length scale at which changes occur. The RGD approximation relates the scattering phase function to the refractive index correlation function through a Fourier transform. This can be inverted without approximation, so goniometric measurement of the scattering can be converted to Bn(r). However, geometric constraints of the measurement of the phase function, angular resolution, and wavelength result in a band limited measurement of Bn(r). These limits are discussed and example measurements are described.

Multislice frozen phonon high angle annular dark-field image simulation study of Mo-V-Nb-Te-O complex oxidation catalyst "M1".

PubMed

Blom, Douglas A

2012-01-01

Multislice frozen phonon calculations were performed on a model structure of a complex oxide which has potential use as an ammoxidation catalyst. The structure has 11 cation sites in the framework, several of which exhibit mixed Mo/V substitution. In this paper the sensitivity of high-angle annular dark-field (HAADF) imaging to partial substitution of V for Mo in this structure is reported. While the relationship between the average V content in an atom column and the HAADF image intensity is not independent of thickness, it is a fairly weak function of thickness suggesting that HAADF STEM imaging in certain cases can provide a useful starting point for Rietveld refinements of mixed occupancy in complex materials. The thermal parameters of the various cations and oxygen anions in the model affect the amount of thermal diffuse scattering and therefore the intensity in the HAADF images. For complex materials where the structure has been derived via powder Rietveld refinement, the uncertainty in the thermal parameters may limit the accuracy of HAADF image simulations. With the current interest in quantitative microscopy, simulations need to accurately describe the electron scattering to the very high angles often subtended by a HAADF detector. For this system approximately 15% of the scattering occurs above 200 mrad at 200 kV. To simulate scattering to such high angles, very fine sampling of the projected potential is necessary which increases the computational cost of the simulation. Copyright © 2011 Elsevier B.V. All rights reserved.

Hybrid Methods Reveal Multiple Flexibly Linked DNA Polymerases within the Bacteriophage T7 Replisome

DOE PAGES

Wallen, Jamie R.; Zhang, Hao; Weis, Caroline; ...

2017-01-03

The physical organization of DNA enzymes at a replication fork enables efficient copying of two antiparallel DNA strands, yet dynamic protein interactions within the replication complex complicate replisome structural studies. We employed a combination of crystallographic, native mass spectrometry and small-angle X-ray scattering experiments to capture alternative structures of a model replication system encoded by bacteriophage T7. then, the two molecules of DNA polymerase bind the ring-shaped primase-helicase in a conserved orientation and provide structural insight into how the acidic C-terminal tail of the primase-helicase contacts the DNA polymerase to facilitate loading of the polymerase onto DNA. A third DNA polymerasemore » binds the ring in an offset manner that may enable polymerase exchange during replication. Alternative polymerase binding modes are also detected by small-angle X-ray scattering with DNA substrates present. The collective results unveil complex motions within T7 replisome higher-order structures that are underpinned by multivalent protein-protein interactions with functional implications.« less

Hybrid Methods Reveal Multiple Flexibly Linked DNA Polymerases within the Bacteriophage T7 Replisome

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wallen, Jamie R.; Zhang, Hao; Weis, Caroline

The physical organization of DNA enzymes at a replication fork enables efficient copying of two antiparallel DNA strands, yet dynamic protein interactions within the replication complex complicate replisome structural studies. We employed a combination of crystallographic, native mass spectrometry and small-angle X-ray scattering experiments to capture alternative structures of a model replication system encoded by bacteriophage T7. then, the two molecules of DNA polymerase bind the ring-shaped primase-helicase in a conserved orientation and provide structural insight into how the acidic C-terminal tail of the primase-helicase contacts the DNA polymerase to facilitate loading of the polymerase onto DNA. A third DNA polymerasemore » binds the ring in an offset manner that may enable polymerase exchange during replication. Alternative polymerase binding modes are also detected by small-angle X-ray scattering with DNA substrates present. The collective results unveil complex motions within T7 replisome higher-order structures that are underpinned by multivalent protein-protein interactions with functional implications.« less

Bioinspired synthesis and self-assembly of hybrid organic–inorganic nanomaterials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Honghu

Nature is replete with complex organic–inorganic hierarchical materials of diverse yet specific functions. These materials are intricately designed under physiological conditions through biomineralization and biological self-assembly processes. Tremendous efforts have been devoted to investigating mechanisms of such biomineralization and biological self-assembly processes as well as gaining inspiration to develop biomimetic methods for synthesis and self-assembly of functional nanomaterials. In this work, we focus on the bioinspired synthesis and self-assembly of functional inorganic nanomaterials templated by specialized macromolecules including proteins, DNA and polymers. The in vitro biomineralization process of the magnetite biomineralizing protein Mms6 has been investigated using small-angle X-ray scattering.more » Templated by Mms6, complex magnetic nanomaterials can be synthesized on surfaces and in the bulk. DNA and synthetic polymers have been exploited to construct macroscopic two- and three-dimensional (2D and 3D) superlattices of gold nanocrystals. Employing X-ray scattering and spectroscopy techniques, the self-assembled structures and the self-assembly mechanisms have been studied, and theoretical models have been developed. Our results show that specialized macromolecules including proteins, DNA and polymers act as effective templates for synthesis and self-assembly of nanomaterials. These bottom-up approaches provide promising routes to fabricate hybrid organic–inorganic nanomaterials with rationally designed hierarchical structures, targeting specific functions.« less

Replacing backscattering with reduced scattering. A better formulation of reflectance function?

NASA Astrophysics Data System (ADS)

Piskozub, Jacek; McKee, David; Freda, Wlodzimierz

2014-05-01

Modern reflectance formulas all involve backscattering coefficient divided by absorption coefficient (bb/a). The backscattering (or backward scattering) coefficient describes how much of the incident radiation is scattered at angles between 90 and 180 deg. However, water leaving photons are not necessarily backscattered because it is possible for a variable fraction to exit after multiple forward scattering events. Therefore the whole angular function of scattering probability (phase function) influences the reflectance signal. This is the reason why phase functions of identical backscattering ratio may result in different reflectance values, contrary to the universally used formula. This creates the question whether there may exist a better formula using a parameter better describing phase function shape than backscattering ratio. The asymmetry parameter g (the average scattering cosine) is commonly used to parametrize phase functions. A replacement for backscattering should decrease with increasing g. Therefore, the simplest candidate to replace backscattering has the form of b(1-g), where b is the scattering coefficient. Such a parameter is well known in biomedical optics under the name of reduced scattering (sometimes transport scattering). It has even been used in parametrizing reflectance in (highly turbid) human tissues. However no attempt has been made to check its usefulness in marine optics. We perform Monte Carlo radiative transfer calculations of reflectance for multiple combinations of inherent optical properties, including different phase functions. The results are used to create a new reflectance formula as a function of reduced scattering and absorption and test its robustness to changes in phase function shape compared to the traditional bb/a formula. We discuss its usefulness as well as advantages and disadvantages compared to the traditional formulation.

Proline induced disruption of the structure and dynamics of water.

PubMed

Yu, Dehong; Hennig, Marcus; Mole, Richard A; Li, Ji Chen; Wheeler, Cheryl; Strässle, Thierry; Kearley, Gordon J

2013-12-21

We use quasi-elastic neutron scattering spectroscopy to study the diffusive motion of water molecules at ambient temperature as a function of the solute molar fraction of the amino acid, proline. We validate molecular dynamics simulations against experimental quasielastic neutron scattering data and then use the simulations to reveal, and understand, a strong dependence of the translational self-diffusion coefficient of water on the distance to the amino acid molecule. An analysis based on the juxtaposition of water molecules in the simulation shows that the rigidity of proline imposes itself on the local water structure, which disrupts the hydrogen-bond network of water leading to an increase in the mean lifetime of hydrogen bonds. The net effect is some distortion of the proline molecule and a slowing down of the water mobility.

Anomalous electronic structure and magnetoresistance in TaAs2

NASA Astrophysics Data System (ADS)

Luo, Yongkang; McDonald, R. D.; Rosa, P. F. S.; Scott, B.; Wakeham, N.; Ghimire, N. J.; Bauer, E. D.; Thompson, J. D.; Ronning, F.

2016-06-01

The change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. Density functional calculations find that TaAs2 is a new topological semimetal [ℤ2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions.

Anomalous electronic structure and magnetoresistance in TaAs2

PubMed Central

Luo, Yongkang; McDonald, R. D.; Rosa, P. F. S.; Scott, B.; Wakeham, N.; Ghimire, N. J.; Bauer, E. D.; Thompson, J. D.; Ronning, F.

2016-01-01

The change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. Density functional calculations find that TaAs2 is a new topological semimetal [ℤ2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions. PMID:27271852

Local Quark-Hadron Duality in Electron Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wally Melnitchouk

2007-09-10

We present some recent developments in the study of quark-hadron duality in structure functions in the resonance region. To understand the workings of local duality we introduce the concept of truncated moments, which are used to describe the Q^2 dependence of specific resonance regions within a QCD framework.

Inelastic neutron scattering spectrum of cyclotrimethylenetrinitramine: a comparison with solid-state electronic structure calculations.

PubMed

Ciezak, Jennifer A; Trevino, S F

2006-04-20

Solid-state geometry optimizations and corresponding normal-mode analysis of the widely used energetic material cyclotrimethylenetrinitramine (RDX) were performed using density functional theory with both the generalized gradient approximation (BLYP and BP functionals) and the local density approximation (PWC and VWN functionals). The structural results were found to be in good agreement with experimental neutron diffraction data and previously reported calculations based on the isolated-molecule approximation. The vibrational inelastic neutron scattering (INS) spectrum of polycrystalline RDX was measured and compared with simulated INS constructed from the solid-state calculations. The vibrational frequencies calculated from the solid-state methods had average deviations of 10 cm(-1) or less, whereas previously published frequencies based on an isolated-molecule approximation had deviations of 65 cm(-1) or less, illustrating the importance of including crystalline forces. On the basis of the calculations and analysis, it was possible to assign the normal modes and symmetries, which agree well with previous assignments. Four possible "doorway modes" were found in the energy range defined by the lattice modes, which were all found to contain fundamental contributions from rotation of the nitro groups.

Dynamical correlation effects in a weakly correlated material: Inelastic x-ray scattering and photoemission spectra of beryllium

NASA Astrophysics Data System (ADS)

Seidu, Azimatu; Marini, Andrea; Gatti, Matteo

2018-03-01

Beryllium is a weakly correlated simple metal. Still we find that dynamical correlation effects, beyond the independent-particle picture, are necessary to successfully interpret the electronic spectra measured by inelastic x-ray scattering (IXS) and photoemission spectroscopies (PES). By combining ab initio time-dependent density-functional theory (TDDFT) and many-body Green's function theory in the G W approximation (G W A ), we calculate the dynamic structure factor, the quasiparticle (QP) properties and PES spectra of bulk Be. We show that band-structure effects (i.e., due to interaction with the crystal potential) and QP lifetimes (LT) are both needed in order to explain the origin of the measured double-peak features in the IXS spectra. A quantitative agreement with experiment is obtained only when LT are supplemented to the adiabatic local-density approximation (ALDA) of TDDFT. Besides the valence band, PES spectra display a satellite, a signature of dynamical correlation due to the coupling of QPs and plasmons, which we are able to reproduce thanks to the combination of the G W A for the self-energy with the cumulant expansion of the Green's function.

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.

Migration of scattered teleseismic body waves

NASA Astrophysics Data System (ADS)

Bostock, M. G.; Rondenay, S.

1999-06-01

The retrieval of near-receiver mantle structure from scattered waves associated with teleseismic P and S and recorded on three-component, linear seismic arrays is considered in the context of inverse scattering theory. A Ray + Born formulation is proposed which admits linearization of the forward problem and economy in the computation of the elastic wave Green's function. The high-frequency approximation further simplifies the problem by enabling (1) the use of an earth-flattened, 1-D reference model, (2) a reduction in computations to 2-D through the assumption of 2.5-D experimental geometry, and (3) band-diagonalization of the Hessian matrix in the inverse formulation. The final expressions are in a form reminiscent of the classical diffraction stack of seismic migration. Implementation of this procedure demands an accurate estimate of the scattered wave contribution to the impulse response, and thus requires the removal of both the reference wavefield and the source time signature from the raw record sections. An approximate separation of direct and scattered waves is achieved through application of the inverse free-surface transfer operator to individual station records and a Karhunen-Loeve transform to the resulting record sections. This procedure takes the full displacement field to a wave vector space wherein the first principal component of the incident wave-type section is identified with the direct wave and is used as an estimate of the source time function. The scattered displacement field is reconstituted from the remaining principal components using the forward free-surface transfer operator, and may be reduced to a scattering impulse response upon deconvolution of the source estimate. An example employing pseudo-spectral synthetic seismograms demonstrates an application of the methodology.

Quantifying structural alterations in Alzheimer's disease brains using quantitative phase imaging (Conference Presentation)

NASA Astrophysics Data System (ADS)

Lee, Moosung; Lee, Eeksung; Jung, JaeHwang; Yu, Hyeonseung; Kim, Kyoohyun; Yoon, Jonghee; Lee, Shinhwa; Jeong, Yong; Park, YongKeun

2017-02-01

Imaging brain tissues is an essential part of neuroscience because understanding brain structure provides relevant information about brain functions and alterations associated with diseases. Magnetic resonance imaging and positron emission tomography exemplify conventional brain imaging tools, but these techniques suffer from low spatial resolution around 100 μm. As a complementary method, histopathology has been utilized with the development of optical microscopy. The traditional method provides the structural information about biological tissues to cellular scales, but relies on labor-intensive staining procedures. With the advances of illumination sources, label-free imaging techniques based on nonlinear interactions, such as multiphoton excitations and Raman scattering, have been applied to molecule-specific histopathology. Nevertheless, these techniques provide limited qualitative information and require a pulsed laser, which is difficult to use for pathologists with no laser training. Here, we present a label-free optical imaging of mouse brain tissues for addressing structural alteration in Alzheimer's disease. To achieve the mesoscopic, unlabeled tissue images with high contrast and sub-micrometer lateral resolution, we employed holographic microscopy and an automated scanning platform. From the acquired hologram of the brain tissues, we could retrieve scattering coefficients and anisotropies according to the modified scattering-phase theorem. This label-free imaging technique enabled direct access to structural information throughout the tissues with a sub-micrometer lateral resolution and presented a unique means to investigate the structural changes in the optical properties of biological tissues.

Probing the self-assembled nanostructures of functional polymers with synchrotron grazing incidence X-ray scattering.

PubMed

Ree, Moonhor

2014-05-01

For advanced functional polymers such as biopolymers, biomimic polymers, brush polymers, star polymers, dendritic polymers, and block copolymers, information about their surface structures, morphologies, and atomic structures is essential for understanding their properties and investigating their potential applications. Grazing incidence X-ray scattering (GIXS) is established for the last 15 years as the most powerful, versatile, and nondestructive tool for determining these structural details when performed with the aid of an advanced third-generation synchrotron radiation source with high flux, high energy resolution, energy tunability, and small beam size. One particular merit of this technique is that GIXS data can be obtained facilely for material specimens of any size, type, or shape. However, GIXS data analysis requires an understanding of GIXS theory and of refraction and reflection effects, and for any given material specimen, the best methods for extracting the form factor and the structure factor from the data need to be established. GIXS theory is reviewed here from the perspective of practical GIXS measurements and quantitative data analysis. In addition, schemes are discussed for the detailed analysis of GIXS data for the various self-assembled nanostructures of functional homopolymers, brush, star, and dendritic polymers, and block copolymers. Moreover, enhancements to the GIXS technique are discussed that can significantly improve its structure analysis by using the new synchrotron radiation sources such as third-generation X-ray sources with picosecond pulses and partial coherence and fourth-generation X-ray laser sources with femtosecond pulses and full coherence. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural and functional photoacoustic molecular tomography aided by emerging contrast agents

PubMed Central

Nie, Liming

2015-01-01

Photoacoustic tomography (PAT) can offer structural, functional and molecular contrasts at scalable observation level. By ultrasonically overcoming the strong optical scattering, this imaging technology can reach centimeters penetration depth while retaining high spatial resolution in biological tissue. Recent extensive research has been focused on developing new contrast agents to improve the imaging sensitivity, specificity and efficiency. These emerging materials have substantially accelerated PAT applications in signal sensing, functional imaging, biomarker labeling and therapy monitoring etc. Here, the potentials of different optical probes as PAT contrast agents were elucidated. We first describe the instrumental embodiments and the measured functional parameters, then focus on emerging contrast agent-based PAT applications, and finally discuss the challenges and prospects. PMID:24967718

Theoretical study of cathode surfaces and high-temperature superconductors

NASA Technical Reports Server (NTRS)

Mueller, Wolfgang

1994-01-01

The surface-dipole properties of model cathode surfaces have been investigated with relativistic scattered-wave cluster calculations. Work-function/coverage curves have been derived from these data by employing the depolarization model of interacting surface dipoles. Accurate values have been obtained for the minimum work functions of several low-work-function surfaces. In the series BaO on bcc W, hcp Os, and fcc Pt, BaO/Os shows a lower and BaO/Pt a higher work function than BaO/W, which is attributed to the different substrate crystal structures involved. Results are also presented on the electronic structure of the high-temperature superconductor YBa2Cu3O7, which has been investigated with fully relativistic calculations for the first time.

Big geo data surface approximation using radial basis functions: A comparative study

NASA Astrophysics Data System (ADS)

Majdisova, Zuzana; Skala, Vaclav

2017-12-01

Approximation of scattered data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for big scattered datasets in n-dimensional space. It is a non-separable approximation, as it is based on the distance between two points. This method leads to the solution of an overdetermined linear system of equations. In this paper the RBF approximation methods are briefly described, a new approach to the RBF approximation of big datasets is presented, and a comparison for different Compactly Supported RBFs (CS-RBFs) is made with respect to the accuracy of the computation. The proposed approach uses symmetry of a matrix, partitioning the matrix into blocks and data structures for storage of the sparse matrix. The experiments are performed for synthetic and real datasets.

Conformational States of the Rapana thomasiana Hemocyanin and Its Substructures Studied by Dynamic Light Scattering and Time-Resolved Fluorescence Spectroscopy

PubMed Central

Georgieva, Dessislava; Schwark, Daniel; Nikolov, Peter; Idakieva, Krassimira; Parvanova, Katja; Dierks, Karsten; Genov, Nicolay; Betzel, Christian

2005-01-01

Hemocyanins are dioxygen-transporting proteins freely dissolved in the hemolymph of mollusks and arthropods. Dynamic light scattering and time-resolved fluorescence measurements show that the oxygenated and apo-forms of the Rapana thomasiana hemocyanin, its structural subunits RtH1 and RtH2, and those of the functional unit RtH2e, exist in different conformations. The oxygenated respiratory proteins are less compact and more asymmetric than the respective apo-forms. Different conformational states were also observed for the R. thomasiana hemocyanin in the absence and presence of an allosteric regulator. The results are in agreement with a molecular mechanism for cooperative dioxygen binding in molluscan hemocyanins including transfer of conformational changes from one functional unit to another. PMID:15533921

Determination of the longitudinal proton structure function FL(x,Q2) at low x

NASA Astrophysics Data System (ADS)

Adloff, C.; Aid, S.; Anderson, M.; Andreev, V.; Andrieu, B.; Arndt, C.; Babaev, A.; Bähr, J.; Bán, J.; Ban, Y.; Baranov, P.; Barrelet, E.; Barschke, R.; Bartel, W.; Barth, M.; Bassler, U.; Beck, H. P.; Beck, M.; Behrend, H.-J.; Belousov, A.; Berger, Ch.; Bernardi, G.; Bertrand-Coremans, G.; Besançon, M.; Beyer, R.; Biddulph, P.; Bispham, P.; Bizot, J. C.; Blobel, V.; Blümlein, J.; Borras, K.; Botterweck, F.; Boudry, V.; Braemer, A.; Braunschweig, W.; Brisson, V.; Brückner, W.; Bruel, P.; Bruncko, D.; Brune, C.; Buchholz, R.; Büngener, L.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Burton, M. J.; Calvet, D.; Campbell, A. J.; Carli, T.; Charlet, M.; Clarke, D.; Clegg, A. B.; Clerbaux, B.; Cocks, S.; Contreras, J. G.; Cormack, C.; Coughlan, J. A.; Courau, A.; Cousinou, M.-C.; Cozzika, G.; Criegee, L.; Cussans, D. G.; Cvach, J.; Dagoret, S.; Dainton, J. B.; Dau, W. D.; Daum, K.; David, M.; Davis, C. L.; Delcourt, B.; de Roeck, A.; de Wolf, E. A.; Dirkmann, M.; Dixon, P.; di Nezza, P.; Dlugosz, W.; Dollfus, C.; Donovan, K. T.; Dowell, J. D.; Dreis, H. B.; Droutskoi, A.; Dünger, O.; Duhm, H.; Ebert, J.; Ebert, T. R.; Eckerlin, G.; Efremenko, V.; Egli, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Elsen, E.; Erdmann, M.; Erdmann, W.; Fahr, A. B.; Favart, L.; Fedotov, A.; Felst, R.; Feltesse, J.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Fleischer, M.; Flieser, M.; Flügge, G.; Fomenko, A.; Formánek, J.; Foster, J. M.; Franke, G.; Fretwurst, E.; Gabathuler, E.; Gabathuler, K.; Gaede, F.; Garvey, J.; Gayler, J.; Gebauer, M.; Genzel, H.; Gerhards, R.; Glazov, A.; Goerlich, L.; Gogitidze, N.; Goldberg, M.; Goldner, D.; Golec-Biernat, K.; Gonzalez-Pineiro, B.; Gorelov, I.; Grab, C.; Grässler, H.; Greenshaw, T.; Griffiths, R. K.; Grindhammer, G.; Gruber, A.; Gruber, C.; Hadig, T.; Haidt, D.; Hajduk, L.; Haller, T.; Hampel, M.; Haynes, W. J.; Heinemann, B.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Herynek, I.; Hess, M. F.; Hewitt, K.; Hildesheim, W.; Hiller, K. H.; Hilton, C. D.; Hladký, J.; Höppner, M.; Hoffmann, D.; Holtom, T.; Horisberger, R.; Hudgson, V. L.; Hütte, M.; Ibbotson, M.; İşsever, Ç.; Itterbeck, H.; Jacholkowska, A.; Jacobsson, C.; Jaffre, M.; Janoth, J.; Jansen, D. M.; Jansen, T.; Jönsson, L.; Johnson, D. P.; Jung, H.; Kalmus, P. I. P.; Kander, M.; Kant, D.; Kaschowitz, R.; Kathage, U.; Katzy, J.; Kaufmann, H. H.; Kaufmann, O.; Kausch, M.; Kazarian, S.; Kenyon, I. R.; Köhler, T.; Köhne, J. H.; Kolanoski, H.; Kolya, S. D.; Korbel, V.; Kostka, P.; Kotelnikov, S. K.; Krämerkämper, T.; Krehbiel, H.; Krücker, D.; Küster, H.; Kuhlen, M.; Kurča, T.; Kurzhöfer, J.; Lacour, D.; Laforge, B.; Landon, M. P. J.; Lange, W.; Langenegger, U.; Lebedev, A.; Lehner, F.; Levonian, S.; Lindström, G.; Lindstroem, M.; Linsel, F.; Lipinski, J.; List, B.; Lobo, G.; Loch, P.; Lomas, J. W.; Lopez, G. C.; Lubimov, V.; Lüke, D.; Lytkin, L.; Magnussen, N.; Malinovski, E.; Maraček, R.; Marage, P.; Marks, J.; Marshall, R.; Martens, J.; Martin, G.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Mavroidis, T.; Maxfield, S. J.; McMahon, S. J.; Mehta, A.; Meier, K.; Metlica, F.; Meyer, A.; Meyer, A.; Meyer, H.; Meyer, J.; Meyer, P.-O.; Migliori, A.; Mikocki, S.; Milstead, D.; Moeck, J.; Moreau, F.; Morris, J. V.; Mroczko, E.; Müller, D.; Müller, G.; Müller, K.; Murín, P.; Nagovizin, V.; Nahnhauer, R.; Naroska, B.; Naumann, Th.; Négri, I.; Newman, P. R.; Newton, D.; Nguyen, H. K.; Nicholls, T. C.; Niebergall, F.; Niebuhr, C.; Niedzballa, Ch.; Niggli, H.; Nowak, G.; Noyes, G. W.; Nunnemann, T.; Nyberg-Werther, M.; Oakden, M.; Oberlack, H.; Olsson, J. E.; Ozerov, D.; Palmen, P.; Panaro, E.; Panitch, A.; Pascaud, C.; Patel, G. D.; Pawletta, H.; Peppel, E.; Perez, E.; Phillips, J. P.; Pieuchot, A.; Pitzl, D.; Pope, G.; Povh, B.; Prell, S.; Rabbertz, K.; Rädel, G.; Reimer, P.; Reinshagen, S.; Riemersma, S.; Rick, H.; Riepenhausen, F.; Riess, S.; Rizvi, E.; Robmann, P.; Roloff, H. E.; Roosen, R.; Rosenbauer, K.; Rostovtsev, A.; Rouse, F.; Royon, C.; Rüter, K.; Rusakov, S.; Rybicki, K.; Sankey, D. P. C.; Schacht, P.; Schiek, S.; Schleif, S.; Schleper, P.; von Schlippe, W.; Schmidt, D.; Schmidt, G.; Schoeffel, L.; Schöning, A.; Schröder, V.; Schuhmann, E.; Schwab, B.; Sefkow, F.; Sell, R.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Smirnov, P.; Solochenko, V.; Soloviev, Y.; Specka, A.; Spiekermann, J.; Spielman, S.; Spitzer, H.; Squinabol, F.; Steffen, P.; Steinberg, R.; Steiner, H.; Steinhart, J.; Stella, B.; Stellberger, A.; Stier, J.; Stiewe, J.; Stößlein, U.; Stolze, K.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Tapprogge, S.; Taševský, M.; Tchernyshov, V.; Tchetchelnitski, S.; Theissen, J.; Thiebaux, C.; Thompson, G.; Tobien, N.; Todenhagen, R.; Truöl, P.; Tsipolitis, G.; Turnau, J.; Tutas, J.; Tzamariudaki, E.; Uelkes, P.; Usik, A.; Valkár, S.; Valkárová, A.; Vallée, C.; Vandenplas, D.; van Esch, P.; van Mechelen, P.; Vazdik, Y.; Verrecchia, P.; Villet, G.; Wacker, K.; Wagener, A.; Wagener, M.; Waugh, B.; Weber, G.; Weber, M.; Wegener, D.; Wegner, A.; Wengler, T.; Werner, M.; West, L. R.; Wilksen, T.; Willard, S.; Winde, M.; Winter, G.-G.; Wittek, C.; Wobisch, M.; Wünsch, E.; ŽáČek, J.; Zarbock, D.; Zhang, Z.; Zhokin, A.; Zini, P.; Zomer, F.; Zsembery, J.; Zuber, K.; Zurnedden, M.

1997-02-01

A measurement of the inclusive cross section for the deep-inelastic scattering of positrons off protons at HERA is presented at momentum transfers 8.5 <= Q2 <= 35 GeV2 and large inelasticity = 0.7, i.e. for the Bjorken-x range 0.00013 <= x <= 0.00055. Using a next-to-leading order QCD fit to the structure function F2 at lower y values, the contribution of F2 to the measured cross section at high y is calculated and, by subtraction, the longitudinal structure function FL is determined for the first time with an average value of FL = 0.52+/-0.03 (stat)+0.25-0.22 (syst) at Q2 = 15.4 GeV2 and x = 0.000243.

Characterisation of large scale structures in starch granules via small-angle neutron and X-ray scattering.

PubMed

Doutch, James; Gilbert, Elliot P

2013-01-02

Small angle scattering (SAS) techniques have a distinguished track record in illuminating the semi-crystalline lamellar structure of the starch granule. To date, there have been few attempts to use SAS techniques to characterise larger-scale structures reported from imaging techniques such as growth rings, blocklets or pores, nor how these structures would modulate the well-known scattering arising from the semi-crystalline lamellar structure. In this study, SAS data collected over an extended q range were gathered from dry and hydrated starch powders from varied botanical sources. The use of neutrons and X-rays, as well as comparing dry and hydrated granules, allowed different levels of contrast in scattering length density to be probed and therefore selected structural regions to be highlighted. The lowest q range, 0.002-0.04 Å(-1), was found to be dominated by scattering from the starch granules themselves, especially in the dry powders; however an inflection point from a low contrast structure was observed at 0.035 Å(-1). The associated scattering was interpreted within a unified scattering framework with the inflexion point correlating with a structure with radius of gyration ~90 Å - a size comparable to small blocklets or superhelices. In hydrated starches, it is observed that there is an inflection point between lamellar and q(-4) power-law scattering regions at approximately 0.004 Å(-1) which may correlate with growth rings and large blocklets. The implications of these findings on existing models of starch lamellar scattering are discussed. Crown Copyright © 2012. Published by Elsevier Ltd. All rights reserved.

Light scattering of a Bessel beam by a nucleated biological cell: An eccentric sphere model

NASA Astrophysics Data System (ADS)

Wang, Jia Jie; Han, Yi Ping; Chang, Jiao Yong; Chen, Zhu Yang

2018-02-01

Within the framework of generalized Lorenz-Mie theory (GLMT), an eccentrically stratified dielectric sphere model illuminated by an arbitrarily incident Bessel beam is applied to investigate the scattering characteristics of a single nucleated biological cell. The Bessel beam propagating in an arbitrary direction is expanded in terms of vector spherical wave functions (VSWFs), where the beam shape coefficients (BSCs) are calculated rigorously in a closed analytical form. The effects of the half-cone angle of Bessel beam, the location of the particle in the beam, the size ratio of nucleus to cell, and the location of the nucleus inside the cell on the scattering properties of a nucleated cell are analyzed. The results provide useful references for optical diagnostic and imaging of particle having nucleated structure.

Hadron production in diffractive deep-inelastic scattering

NASA Astrophysics Data System (ADS)

H1 Collaboration; Adloff, C.; Aid, S.; Anderson, M.; Andreev, V.; Andrieu, B.; Arkadov, V.; Arndt, C.; Ayyaz, I.; Babaev, A.; Bähr, J.; Bán, J.; Baranov, P.; Barrelet, E.; Barschke, R.; Bartel, W.; Bassler, U.; Bate, P.; Beck, M.; Beglarian, A.; Behrend, H.-J.; Beier, C.; Belousov, A.; Berger, Ch.; Bernardi, G.; Bertrand-Coremans, G.; Beyer, R.; Biddulph, P.; Bizot, J. C.; Borras, K.; Boudry, V.; Braemer, A.; Braunschweig, W.; Brisson, V.; Brown, D. P.; Brückner, W.; Bruel, P.; Bruncko, D.; Brune, C.; Bürger, J.; Büsser, F. W.; Buniatian, A.; Burke, S.; Buschhorn, G.; Calvet, D.; Campbell, A. J.; Carli, T.; Chabert, E.; Charlet, M.; Clarke, D.; Clerbaux, B.; Cocks, S.; Contreras, J. G.; Cormack, C.; Coughlan, J. A.; Cousinou, M.-C.; Cox, B. E.; Cozzika, G.; Cvach, J.; Dainton, J. B.; Dau, W. D.; Daum, K.; David, M.; de Roeck, A.; de Wolf, E. A.; Delcourt, B.; Diaconu, C.; Dirkmann, M.; Dixon, P.; Dlugosz, W.; Donovan, K. T.; Dowell, J. D.; Droutskoi, A.; Ebert, J.; Eckerlin, G.; Eckstein, D.; Efremenko, V.; Egli, S.; Eichler, R.; Eisele, F.; Eisenhandler, E.; Elsen, E.; Enzenberger, M.; Erdmann, M.; Fahr, A. B.; Favart, L.; Fedotov, A.; Felst, R.; Feltesse, J.; Ferencei, J.; Ferrarotto, F.; Flamm, K.; Fleischer, M.; Flügge, G.; Fomenko, A.; Formánek, J.; Foster, J. M.; Franke, G.; Gabathuler, E.; Gabathuler, K.; Gaede, F.; Garvey, J.; Gayler, J.; Gebauer, M.; Gerhards, R.; Glazov, A.; Goerlich, L.; Gogitidze, N.; Goldberg, M.; Gorelov, I.; Grab, C.; Grässler, H.; Greenshaw, T.; Griffiths, R. K.; Grindhammer, G.; Gruber, C.; Hadig, T.; Haidt, D.; Hajduk, L.; Haller, T.; Hampel, M.; Haustein, V.; Haynes, W. J.; Heinemann, B.; Heinzelmann, G.; Henderson, R. C. W.; Hengstmann, S.; Henschel, H.; Heremans, R.; Herynek, I.; Hewitt, K.; Hiller, K. H.; Hilton, C. D.; Hladký, J.; Höppner, M.; Hoffmann, D.; Holtom, T.; Horisberger, R.; Hudgson, V. L.; Hütte, M.; Ibbotson, M.; Isolarş Sever, Ç.; Itterbeck, H.; Jacquet, M.; Jaffre, M.; Janoth, J.; Jansen, D. M.; Jönsson, L.; Johnson, D. P.; Jung, H.; Kander, M.; Kant, D.; Kathage, U.; Katzy, J.; Kaufmann, H. H.; Kaufmann, O.; Kausch, M.; Kazarian, S.; Kenyon, I. R.; Kermiche, S.; Keuker, C.; Kiesling, C.; Klein, M.; Kleinwort, C.; Knies, G.; Köhne, J. H.; Kolanoski, H.; Kolya, S. D.; Korbel, V.; Kostka, P.; Kotelnikov, S. K.; Krämerkämper, T.; Krasny, M. W.; Krehbiel, H.; Krücker, D.; Küpper, A.; Küster, H.; Kuhlen, M.; Kurča, T.; Laforge, B.; Lahmann, R.; Landon, M. P. J.; Lange, W.; Langenegger, U.; Lebedev, A.; Lehmann, M.; Lehner, F.; Lemaitre, V.; Levonian, S.; Lindstroem, M.; Lipinski, J.; List, B.; Lobo, G.; Lubimov, V.; Lüke, D.; Lytkin, L.; Magnussen, N.; Mahlke-Krüger, H.; Malinovski, E.; Maraček, R.; Marage, P.; Marks, J.; Marshall, R.; Martin, G.; Martin, R.; Martyn, H.-U.; Martyniak, J.; Maxfield, S. J.; McMahon, S. J.; McMahon, T. R.; Mehta, A.; Meier, K.; Merkel, P.; Metlica, F.; Meyer, A.; Meyer, A.; Meyer, H.; Meyer, J.; Meyer, P.-O.; Migliori, A.; Mikocki, S.; Milstead, D.; Moeck, J.; Mohr, R.; Mohrdieck, S.; Moreau, F.; Morris, J. V.; Mroczko, E.; Müller, D.; Müller, K.; Murín, P.; Nagovizin, V.; Nahnhauer, R.; Naroska, B.; Naumann, Th.; Négri, I.; Newman, P. R.; Newton, D.; Nguyen, H. K.; Nicholls, T. C.; Niebergall, F.; Niebuhr, C.; Niedzballa, Ch.; Niggli, H.; Nix, O.; Nowak, G.; Nunnemann, T.; Oberlack, H.; Olsson, J. E.; Ozerov, D.; Palmen, P.; Panaro, E.; Panitch, A.; Pascaud, C.; Passaggio, S.; Patel, G. D.; Pawletta, H.; Peppel, E.; Perez, E.; Phillips, J. P.; Pieuchot, A.; Pitzl, D.; Pöschl, R.; Pope, G.; Povh, B.; Rabbertz, K.; Reimer, P.; Reisert, B.; Rick, H.; Riess, S.; Rizvi, E.; Robmann, P.; Roosen, R.; Rosenbauer, K.; Rostovtsev, A.; Rouse, F.; Royon, C.; Rusakov, S.; Rybicki, K.; Sankey, D. P. C.; Schacht, P.; Scheins, J.; Schiek, S.; Schleif, S.; Schleper, P.; von Schlippe, W.; Schmidt, D.; Schmidt, G.; Schoeffel, L.; Schöning, A.; Schröder, V.; Schultz-Coulon, H.-C.; Schwab, B.; Sefkow, F.; Semenov, A.; Shekelyan, V.; Sheviakov, I.; Shtarkov, L. N.; Siegmon, G.; Siewert, U.; Sirois, Y.; Skillicorn, I. O.; Sloan, T.; Smirnov, P.; Smith, M.; Solochenko, V.; Soloviev, Y.; Specka, A.; Spiekermann, J.; Spitzer, H.; Squinabol, F.; Steffen, P.; Steinberg, R.; Steinhart, J.; Stella, B.; Stellberger, A.; Stiewe, J.; Stolze, K.; Straumann, U.; Struczinski, W.; Sutton, J. P.; Swart, M.; Tapprogge, S.; Taševský, M.; Tchernyshov, V.; Tchetchelnitski, S.; Theissen, J.; Thompson, G.; Thompson, P. D.; Tobien, N.; Todenhagen, R.; Truöl, P.; Tsipolitis, G.; Turnau, J.; Tzamariudaki, E.; Udluft, S.; Usik, A.; Valkár, S.; Valkárová, A.; Vallée, C.; van Esch, P.; van Mechelen, P.; Vazdik, Y.; Villet, G.; Wacker, K.; Wallny, R.; Walter, T.; Waugh, B.; Weber, G.; Weber, M.; Wegener, D.; Wegner, A.; Wengler, T.; Werner, M.; West, L. R.; Wiesand, S.; Wilksen, T.; Willard, S.; Winde, M.; Winter, G.-G.; Wittek, C.; Wittmann, E.; Wobisch, M.; Wollatz, H.; Wünsch, E.; Žáček, J.; Zálešák, J.; Zhang, Z.; Zhokin, A.; Zini, P.; Zomer, F.; Zsembery, J.; Zurnedden, M.

1998-05-01

Characteristics of hadron production in diffractive deep-inelastic positron-proton scattering are studied using data collected in 1994 by the H1 experiment at HERA. The following distributions are measured in the centre-of-mass frame of the photon dissociation system: the hadronic energy flow, the Feynman-x (xF) variable for charged particles, the squared transverse momentum of charged particles (pT*2), and the mean pT*2 as a function of xF. These distributions are compared with results in the γ*p centre-of-mass frame from inclusive deep-inelastic scattering in the fixed-target experiment EMC, and also with the predictions of several Monte Carlo calculations. The data are consistent with a picture in which the partonic structure of the diffractive exchange is dominated at low Q2 by hard gluons.

Field-induced self-assembly of iron oxide nanoparticles investigated using small-angle neutron scattering.

PubMed

Fu, Zhendong; Xiao, Yinguo; Feoktystov, Artem; Pipich, Vitaliy; Appavou, Marie-Sousai; Su, Yixi; Feng, Erxi; Jin, Wentao; Brückel, Thomas

2016-11-03

The magnetic-field-induced assembly of magnetic nanoparticles (NPs) provides a unique and flexible strategy in the design and fabrication of functional nanostructures and devices. We have investigated the field-induced self-assembly of core-shell iron oxide NPs dispersed in toluene by means of small-angle neutron scattering (SANS). The form factor of the core-shell NPs was characterized and analyzed using SANS with polarized neutrons. Large-scale aggregates of iron oxide NPs formed above 0.02 T as indicated by very-small-angle neutron scattering measurements. A three-dimensional long-range ordered superlattice of iron oxide NPs was revealed under the application of a moderate magnetic field. The crystal structure of the superlattice has been identified to be face-centred cubic.

Resolving plate structure across the seismogenic zone in Cascadia from onshore-offshore receiver function imaging

NASA Astrophysics Data System (ADS)

Audet, P.; Schaeffer, A. J.

2017-12-01

Studies of the forearc structure in the Cascadia subduction zone using teleseismic P-wave receiver function have resolved structures associated with deep fluid cycling, such as the basalt-to-eclogite reaction and fluid overpressure within the subducting oceanic crust, as well as the serpentinization of the forearc mantle wedge. Unfortunately, the updip extent of the over-pressured zone, and therefore the possible control on the transition from episodic slow slip to seismic slip, occurs offshore and is not resolved in those studies. The Cascadia Initiative (CI) has provided an opportunity to extend this work to the locked zone using teleseismic receiver functions from the deployment of a dense line of ocean-bottom seismograph stations offshore of Washington State, from the trench to the coastline. Here we calculate P-wave receiver functions using data from offshore (CI) and onshore (CAFE) broadband seismic stations. These data clearly show the various scattered phases associated with a dipping low-velocity layer that was identified in previous studies as the downgoing oceanic crust. These signals are difficult to untangle offshore because they arrive at similar times. We process receiver functions using a modified common-conversion point (CCP) stacking technique that uses a coherency filter to optimally stack images obtained from the three main scattered phases. The resulting image shows along-dip variations in the character of the seismic discontinuities associated with the top and bottom of the low-velocity layer. Combined with focal depth information of regular and low-frequency earthquakes, these variations may reflect changes in the material properties of the megathrust across the seismogenic zone in Cascadia.

Current Issues and Challenges in Global Analysis of Parton Distributions

NASA Astrophysics Data System (ADS)

Tung, Wu-Ki

2007-01-01

A new implementation of precise perturbative QCD calculation of deep inelastic scattering structure functions and cross sections, incorporating heavy quark mass effects, is applied to the global analysis of the full HERA I data sets on NC and CC cross sections, in conjunction with other experiments. Improved agreement between the NLO QCD theory and the global data sets are obtained. Comparison of the new results to that of previous analysis based on conventional zero-mass parton formalism is made. Exploratory work on implications of new fixed-target neutrino scattering and Drell-Yan data on global analysis is also discussed.

Dental optical coherence domain reflectometry explorer

DOEpatents

Everett, Matthew J.; Colston, Jr., Billy W.; Sathyam, Ujwal S.; Da Silva, Luiz B.

2001-01-01

A hand-held, fiber optic based dental device with optical coherence domain reflectometry (OCDR) sensing capabilities provides a profile of optical scattering as a function of depth in the tissue at the point where the tip of the dental explorer touches the tissue. This system provides information on the internal structure of the dental tissue, which is then used to detect caries and periodontal disease. A series of profiles of optical scattering or tissue microstructure are generated by moving the explorer across the tooth or other tissue. The profiles are combined to form a cross-sectional, or optical coherence tomography (OCT), image.

Subcellular metabolic contrast in living tissue using dynamic full field OCT (D-FFOCT) (Conference Presentation)

NASA Astrophysics Data System (ADS)

Apelian, Clement; Harms, Fabrice; Thouvenin, Olivier; Boccara, Claude A.

2016-03-01

Cells shape or density is an important marker of tissues pathology. However, individual cells are difficult to observe in thick tissues frequently presenting highly scattering structures such as collagen fibers. Endogenous techniques struggle to image cells in these conditions. Moreover, exogenous contrast agents like dyes, fluorophores or nanoparticles cannot always be used, especially if non-invasive imaging is required. Scatterers motion happening down to the millisecond scale, much faster than the fix and highly scattering structures (global motion of the tissue), allowed us to develop a new approach based on the time dependence of the FF-OCT signals. This method reveals hidden cells after a spatiotemporal analysis based on singular value decomposition and wavelet analysis concepts. It does also give us access to local dynamics of imaged scatterers. This dynamic information is linked with the local metabolic activity that drives these scatterers. Our technique can explore subcellular scales with micrometric resolution and dynamics ranging from the millisecond to seconds. By this mean we studied a wide range of tissues, animal and human in both normal and pathological conditions (cancer, ischemia, osmotic shock…) in different organs such as liver, kidney, and brain among others. Different cells, undetectable with FF-OCT, were identified (erythrocytes, hepatocytes…). Different scatterer clusters express different characteristic times and thus can be related to different mechanisms that we identify with metabolic functions. We are confident that the D-FFOCT, by accessing to a new spatiotemporal metabolic contrast, will be a leading technique on tissue imaging and could lead to better medical diagnosis.

Diazonium functionalized graphene: microstructure, electric, and magnetic properties.

PubMed

Huang, Ping; Jing, Long; Zhu, Huarui; Gao, Xueyun

2013-01-15

The unique honeycomb lattice structure of graphene gives rise to its outstanding electronic properties such as ultrahigh carrier mobility, ballistic transport, and more. However, a crucial obstacle to its use in the electronics industry is its lack of an energy bandgap. A covalent chemistry strategy could overcome this problem, and would have the benefits of being highly controllable and stable in the ambient environment. One possible approach is aryl diazonium functionalization. In this Account, we investigate the micromolecular/lattice structure, electronic structure, and electron-transport properties of nitrophenyl-diazonium-functionalized graphene. We find that nitrophenyl groups mainly adopt random and inhomogeneous configurations on the graphene basal plane, and that their bonding with graphene carbon atoms leads to slight elongation of the graphene lattice spacing. By contrast, hydrogenated graphene has a compressed lattice. Low levels of functionalization suppressed the electric conductivity of the resulting functionalized graphene, while highly functionalized graphene showed the opposite effect. This difference arises from the competition between the charge transfer effect and the scattering enhancement effect introduced by nitrophenyl groups bonding with graphene carbon atoms. Detailed electron transport measurements revealed that the nitrophenyl diazonium functionalization locally breaks the symmetry of graphene lattice, which leads to an increase in the density of state near the Fermi level, thus increasing the carrier density. On the other hand, the bonded nitrophenyl groups act as scattering centers, lowering the mean free path of the charge carriers and suppressing the carrier mobility. In rare cases, we observed ordered configurations of nitrophenyl groups in local domains on graphene flakes due to fluctuations in the reaction processes. We describe one example of such a superlattice, with a lattice constant nearly twice of that of pristine graphene. We performed comprehensive theoretical calculations to investigate the lattice and the electronic structure of the superlattice structure. Our results reveal that it is a thermodynamically stable, spin-polarized semiconductor with a bandgap of ∼0.5 eV. Our results demonstrate the possibility of controlling graphene's electronic properties using aryl diazonium functionalization. Asymmetric addition of aryl groups to different sublattices of graphene is a promising approach for producing ferromagnetic, semiconductive graphene, which will have broad applications in the electronic industry.

Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

NASA Astrophysics Data System (ADS)

Banchio, Adolfo J.; Heinen, Marco; Holmqvist, Peter; Nägele, Gerhard

2018-04-01

We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in concentrated suspensions of charge-stabilized colloidal spheres. In theory and simulation, the spheres are assumed to interact directly by a hard-core plus screened Coulomb effective pair potential. The intermediate scattering function, fc(q, t), is calculated by elaborate accelerated Stokesian dynamics (ASD) simulations for Brownian systems where many-particle hydrodynamic interactions (HIs) are fully accounted for, using a novel extrapolation scheme to a macroscopically large system size valid for all correlation times. The study spans the correlation time range from the colloidal short-time to the long-time regime. Additionally, Brownian Dynamics (BD) simulation and mode-coupling theory (MCT) results of fc(q, t) are generated where HIs are neglected. Using these results, the influence of HIs on collective and self-diffusion and the accuracy of the MCT method are quantified. It is shown that HIs enhance collective and self-diffusion at intermediate and long times. At short times self-diffusion, and for wavenumbers outside the structure factor peak region also collective diffusion, are slowed down by HIs. MCT significantly overestimates the slowing influence of dynamic particle caging. The dynamic scattering functions obtained in the ASD simulations are in overall good agreement with our dynamic light scattering (DLS) results for a concentration series of charged silica spheres in an organic solvent mixture, in the experimental time window and wavenumber range. From the simulation data for the time derivative of the width function associated with fc(q, t), there is indication of long-time exponential decay of fc(q, t), for wavenumbers around the location of the static structure factor principal peak. The experimental scattering functions in the probed time range are consistent with a time-wavenumber factorization scaling behavior of fc(q, t) that was first reported by Segrè and Pusey [Phys. Rev. Lett. 77, 771 (1996)] for suspensions of hard spheres. Our BD simulation and MCT results predict a significant violation of exact factorization scaling which, however, is approximately restored according to the ASD results when HIs are accounted for, consistent with the experimental findings for fc(q, t). Our study of collective diffusion is amended by simulation and theoretical results for the self-intermediate scattering function, fs(q, t), and its non-Gaussian parameter α2(t) and for the particle mean squared displacement W(t) and its time derivative. Since self-diffusion properties are not assessed in standard DLS measurements, a method to deduce W(t) approximately from fc(q, t) is theoretically validated.

Neutron and x-ray scattering study of phonon dispersion and diffuse scattering in (Na ,Bi ) Ti O3-x BaTi O3 single crystals near the morphotropic phase boundary

NASA Astrophysics Data System (ADS)

Luo, Chengtao; Bansal, Dipanshu; Li, Jiefang; Viehland, Dwight; Winn, Barry; Ren, Yang; Li, Xiaobing; Luo, Haosu; Delaire, Olivier

2017-11-01

Neutron and x-ray scattering measurements were performed on (N a1 /2B i1 /2 ) Ti O3-x at %BaTi O3 (NBT-x BT ) single crystals (x =4 , 5, 6.5, and 7.5) across the morphotropic phase boundary (MPB), as a function of both composition and temperature, and probing both structural and dynamical aspects. In addition to the known diffuse scattering pattern near the Γ points, our measurements revealed new, faint superlattice peaks, as well as an extensive diffuse scattering network, revealing a short-range ordering of polar nanoregions (PNR) with a static stacking morphology. In samples with compositions closest to the MPB, our inelastic neutron scattering investigations of the phonon dynamics showed two unusual features in the acoustic phonon branches, between the superlattice points, and between the superlattice points and Γ points, respectively. These critical elements are not present in the other compositions away from the MPB, which suggests that these features may be related to the tilt modes coupling behavior near the MPB.

An extended UTD analysis for the scattering and diffraction from cubic polynomial strips

NASA Technical Reports Server (NTRS)

Constantinides, E. D.; Marhefka, R. J.

1993-01-01

Spline and polynomial type surfaces are commonly used in high frequency modeling of complex structures such as aircraft, ships, reflectors, etc. It is therefore of interest to develop an efficient and accurate solution to describe the scattered fields from such surfaces. An extended Uniform Geometrical Theory of Diffraction (UTD) solution for the scattering and diffraction from perfectly conducting cubic polynomial strips is derived and involves the incomplete Airy integrals as canonical functions. This new solution is universal in nature and can be used to effectively describe the scattered fields from flat, strictly concave or convex, and concave convex boundaries containing edges. The classic UTD solution fails to describe the more complicated field behavior associated with higher order phase catastrophes and therefore a new set of uniform reflection and first-order edge diffraction coefficients is derived. Also, an additional diffraction coefficient associated with a zero-curvature (inflection) point is presented. Higher order effects such as double edge diffraction, creeping waves, and whispering gallery modes are not examined. The extended UTD solution is independent of the scatterer size and also provides useful physical insight into the various scattering and diffraction processes. Its accuracy is confirmed via comparison with some reference moment method results.

Scattering from fractals

NASA Astrophysics Data System (ADS)

Hurd, Alan J.

The realization that structures in Nature often can be described by Mandelbrot's fractals has led to a revolution in many areas of physics. The interaction of waves with fractal systems has, understandably, become intensely studied since scattering is the method of choice to probe delicate fractal structures such as chainlike particle aggregates. Not all of these waves are electromagnetic. Neutron scattering, for example, is an important complementary tool to structural studies by X-ray and light scattering. Since the phenomenology of small-angle neutron scattering (SANS), as it is applied to fractal systems, is identical to that of small-angle X-ray scattering (SAXS), it falls within the scope of this paper.

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mantha, Sriteja; Yethiraj, Arun

2016-02-24

The properties of water under confinement are of practical and fundamental interest. Here in this work we study the properties of water in the self-assembled lyotropic phases of gemini surfactants with a focus on testing the standard analysis of quasi-elastic neutron scattering (QENS) experiments. In QENS experiments the dynamic structure factor is measured and fit to models to extract the translational diffusion constant, D T , and rotational relaxation time, τ R. We test this procedure by using simulation results for the dynamic structure factor, extracting the dynamic parameters from the fit as is typically done in experiments, and comparingmore » the values to those directly measured in the simulations. We find that the decoupling approximation, where the intermediate scattering function is assumed to be a product of translational and rotational contributions, is quite accurate. The jump-diffusion and isotropic rotation models, however, are not accurate when the degree of confinement is high. In particular, the exponential approximations for the intermediate scattering function fail for highly confined water and the values of D T and τ R can differ from the measured value by as much as a factor of two. Other models have more fit parameters, however, and with the range of energies and wave-vectors accessible to QENS, the typical analysis appears to be the best choice. In the most confined lamellar phase, the dynamics are sufficiently slow that QENS does not access a large enough time scale and neutron spin echo measurements would be a valuable technique in addition to QENS.« less

Clusters of Point Defects Near Dislocations as a Tool to Control CdZnTe Electrical Parameters by Ultrasound

NASA Astrophysics Data System (ADS)

Olikh, Ya. M.; Tymochko, M. D.; Olikh, O. Ya.; Shenderovsky, V. A.

2018-05-01

We studied the temperature dependence (77-300 K) of the electron concentration and mobility using the Hall method under ultrasound (the acoustic Hall method) to determine the mechanisms by which ultrasound influences the electrical activity of near-dislocation clusters in n-type low-ohmic Cd1-x Zn x Te single crystals (N Cl ≈ 1024 m-3; x = 0; 0.04) with different dislocation density (0.4-5.1) × 1010 m-2. Changes in electrophysical parameters were found to occur as a function of temperature and ultrasound intensity. To evaluate the relative contribution of different charge carrier scattering mechanisms (lattice scattering, ionized impurity scattering, neutral impurity scattering, and dislocation scattering) and their change under ultrasound, a differential evolution method was used. This method made it possible to analyze experimental mobility μ H(T) by its nonlinear approximation with characteristic temperature dependence for each mechanism. An increase in neutral impurity scattering and a decrease in ionized impurity and dislocation scattering components were observed under ultrasound. The character and the amount of these acoustically induced changes correlate with particular sample dislocation characteristics. It was concluded that the observed effects are related to the acoustically induced transformation of the point-defect structure, mainly in the near dislocation crystal regions.

Local structural behavior of PbZr0.5Ti0.5O3 during electric field application via in situ pair distribution function study

NASA Astrophysics Data System (ADS)

Zhao, Changhao; Hou, Dong; Chung, Ching-Chang; Yu, Yingying; Liu, Wenfeng; Li, Shengtao; Jones, Jacob L.

2017-11-01

The local structural behavior of PbZr0.5Ti0.5O3 (PZT 50/50) ceramics during application of an electric field was investigated using pair distribution function (PDF) analysis. In situ synchrotron total scattering was conducted, and the PDFs were calculated from the Fourier transform of the total scattering data. The PDF refinement of the zero-field data suggests a local-structure model with [001] Ti-displacement and negligible Zr-displacement. The directional PDFs at different field amplitudes indicate the bond-length distribution of the nearest Pb-B (B = Zr/Ti) pair changes significantly with the field. The radial distribution functions (RDFs) of a model for polarization rotation were calculated. The calculated and the experimental RDFs are consistent. This result suggests the changes in Pb-B bond-length distribution could be dominantly caused by polarization rotation. Peak fitting of the experimental RDFs was also conducted. The peak position trends with increasing field are mostly in agreement with the calculation result of the polarization rotation model. The area ratio of the peaks in the experimental RDFs also changed with field amplitude, indicating that Zr atoms have a detectable displacement driven by the electric field. Our study provides an experimental observation of the behaviors of PZT 50/50 under field at a local scale which supports the polarization rotation mechanism.

Piezoelectric substrate effect on electron-acoustic phonon scattering in bilayer graphene

NASA Astrophysics Data System (ADS)

Ansari, Mohd Meenhaz; Ashraf, SSZ

2018-05-01

We have studied the effect of piezoelectric scattering as a function of electron temperature and distance between the sample and the substrate on electron-acoustic phonon scattering rate in Bilayer Graphene sitting on a piezoelectric substrate. We obtain approximate analytical result by neglecting the chiral nature of carriers and then proceed to obtain unapproximated numerical results for the scattering rate incorporating chirality of charge carriers. We find that on the incorporation of full numerical computation the magnitude as well as the power exponent both is affected with the power exponent changed from T3 to T3.31 in the low temperature range and to T6.98 dependence in the temperature range (>5K). We also find that the distance between the sample and substrate begins to strongly affect the scattering rate at temperatures above 10K. These calculation not only suggest the influencing effect of piezoelectric substrate on the transport properties of Dirac Fermions at very low temperatures but also open a channel to study low dimension structures by probing piezoelectric acoustical phonons.

Spectral structure of laser light scattering revisited: bandwidths of nonresonant scattering lidars.

PubMed

She, C Y

2001-09-20

It is well known that scattering lidars, i.e., Mie, aerosol-wind, Rayleigh, high-spectral-resolution, molecular-wind, rotational Raman, and vibrational Raman lidars, are workhorses for probing atmospheric properties, including the backscatter ratio, aerosol extinction coefficient, temperature, pressure, density, and winds. The spectral structure of molecular scattering (strength and bandwidth) and its constituent spectra associated with Rayleigh and vibrational Raman scattering are reviewed. Revisiting the correct name by distinguishing Cabannes scattering from Rayleigh scattering, and sharpening the definition of each scattering component in the Rayleigh scattering spectrum, the review allows a systematic, logical, and useful comparison in strength and bandwidth between each scattering component and in receiver bandwidths (for both nighttime and daytime operation) between the various scattering lidars for atmospheric sensing.

Gravitational scattering of electromagnetic radiation

NASA Technical Reports Server (NTRS)

Brooker, J. T.; Janis, A. I.

1980-01-01

The scattering of electromagnetic radiation by linearized gravitational fields is studied to second order in a perturbation expansion. The incoming electromagnetic radiation can be of arbitrary multipole structure, and the gravitational fields are also taken to be advanced fields of arbitrary multipole structure. All electromagnetic multipole radiation is found to be scattered by gravitational monopole and time-varying dipole fields. No case has been found, however, in which any electromagnetic multipole radiation is scattered by gravitational fields of quadrupole or higher-order multipole structure. This lack of scattering is established for infinite classes of special cases, and is conjectured to hold in general. The results of the scattering analysis are applied to the case of electromagnetic radiation scattered by a moving mass. It is shown how the mass and velocity may be determined by a knowledge of the incident and scattered radiation.

GAPS IN PROTOPLANETARY DISKS AS SIGNATURES OF PLANETS. III. POLARIZATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jang-Condell, Hannah

2017-01-20

Polarimetric observations of T Tauri and Herbig Ae/Be stars are a powerful way to image protoplanetary disks. However, interpretation of these images is difficult because the degree of polarization is highly sensitive to the angle of scattering of stellar light off the disk surface. We examine how disks with and without gaps created by planets appear in scattered polarized light as a function of inclination angle. Isophotes of inclined disks without gaps are distorted in polarized light, giving the appearance that the disks are more eccentric or more highly inclined than they truly are. Apparent gap locations are unaffected bymore » polarization, but the gap contrast changes. In face-on disks with gaps, we find that the brightened far edge of the gap scatters less polarized light than the rest of the disk, resulting in slightly decreased contrast between the gap trough and the brightened far edge. In inclined disks, gaps can take on the appearance of being localized “holes” in brightness rather than full axisymmetric structures. Photocenter offsets along the minor axis of the disk in both total intensity and polarized intensity images can be readily explained by the finite thickness of the disk. Alone, polarized scattered light images of disks do not necessarily reveal intrinsic disk structure. However, when combined with total intensity images, the orientation of the disk can be deduced and much can be learned about disk structure and dust properties.« less

Baseline-Subtraction-Free (BSF) Damage-Scattered Wave Extraction for Stiffened Isotropic Plates

NASA Technical Reports Server (NTRS)

He, Jiaze; Leser, Patrick E.; Leser, William P.

2017-01-01

Lamb waves enable long distance inspection of structures for health monitoring purposes. However, this capability is diminished when applied to complex structures where damage-scattered waves are often buried by scattering from various structural components or boundaries in the time-space domain. Here, a baseline-subtraction-free (BSF) inspection concept based on the Radon transform (RT) is proposed to identify and separate these scattered waves from those scattered by damage. The received time-space domain signals can be converted into the Radon domain, in which the scattered signals from structural components are suppressed into relatively small regions such that damage-scattered signals can be identified and extracted. In this study, a piezoelectric wafer and a linear scan via laser Doppler vibrometer (LDV) were used to excite and acquire the Lamb-wave signals in an aluminum plate with multiple stiffeners. Linear and inverse linear Radon transform algorithms were applied to the direct measurements. The results demonstrate the effectiveness of the Radon transform as a reliable extraction tool for damage-scattered waves in a stiffened aluminum plate and also suggest the possibility of generalizing this technique for application to a wide variety of complex, large-area structures.

How Noniridescent Colors Are Generated by Quasi-ordered Structures of Bird Feathers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noh, Heeso; Liew, Seng Fatt; Saranathan, Vinodkumar

2012-03-26

We investigate the mechanism of structural coloration by quasi-ordered nanostructures in bird feather barbs. Small-angle X-ray scattering (SAXS) data reveal the structures are isotropic and have short-range order on length scales comparable to optical wavelengths. We perform angle-resolved reflection and scattering spectrometry to fully characterize the colors under directional and omni-directional illumination of white light. Under directional lighting, the colors change with the angle between the directions of illumination and observation. The angular dispersion of the primary peaks in the scattering/reflection spectra can be well explained by constructive interference of light that is scattered only once in the quasi-ordered structures.more » Using the Fourier power spectra of structure from the SAXS data we calculate optical scattering spectra and explain why the light scattering peak is the highest in the backscattering direction. Under omni-directional lighting, colors from the quasi-ordered structures are invariant with the viewing angle. The non-iridescent coloration results from the isotropic nature of structures instead of strong backscattering.« less

Polarized bow shocks reveal features of the winds and environments of massive stars

NASA Astrophysics Data System (ADS)

Shrestha, Manisha

2018-01-01

Massive stars strongly affect their surroundings through their energetic stellar winds and deaths as supernovae. The bow shock structures created by fast-moving massive stars contain important information about the winds and ultimate fates of these stars as well as their local interstellar medium (ISM). Since bow shocks are aspherical, the light scattered in the dense shock material becomes polarized. Analyzing this polarization reveals details of the bow shock geometry as well as the composition, velocity, density, and albedo of the scattering material. With these quantities, we can constrain the properties of the stellar wind and thus the evolutionary state of the star, as well as the dust composition of the local ISM.In my dissertation research, I use a Monte Carlo radiative transfer code that I optimized to simulate the polarization signatures produced by both resolved and unresolved stellar wind bow shocks (SWBS) illuminated by a central star and by shock emission. I derive bow shock shapes and densities from published analytical calculations and smooth particle hydrodynamic (SPH) models. In the case of the analytical SWBS and electron scattering, I find that higher optical depths produce higher polarization and position angle rotations at specific viewing angles compared to theoretical predictions for low optical depths. This is due to the geometrical properties of the bow shock combined with multiple scattering effects. For dust scattering, the polarization signature is strongly affected by wavelength, dust grain properties, and viewing angle. The behavior of the polarization as a function of wavelength in these cases can distinguish among different dust models for the local ISM. In the case of SPH density structures, I investigate how the polarization changes as a function of the evolutionary phase of the SWBS. My dissertation compares these simulations with polarization data from Betelgeuse and other massive stars with bow shocks. I discuss the implications of these model for the stellar winds and interstellar environments of these influential objects.

A Combined EOF/Variational Approach for Mapping Radar-Derived Sea Surface Currents

DTIC Science & Technology

2011-01-13

characterized by specific structure of the artificial gaps introduced into the simulated data set assess the benefits of the gap-filling technique. These...15 minutes and 1-2 km respectively. However, the back-scattered HFR signals suffer from to numerous distortions of artificial and natural origin. As a...data because information on the spatial structure of the velocity field within the gap is implicitly drawn from the idealized covariance function

Highlights from High Energy Neutrino Experiments at CERN

NASA Astrophysics Data System (ADS)

Schlatter, W.-D.

2015-07-01

Experiments with high energy neutrino beams at CERN provided early quantitative tests of the Standard Model. This article describes results from studies of the nucleon quark structure and of the weak current, together with the precise measurement of the weak mixing angle. These results have established a new quality for tests of the electroweak model. In addition, the measurements of the nucleon structure functions in deep inelastic neutrino scattering allowed first quantitative tests of QCD.

Plane wave scattering by bow-tie posts

NASA Astrophysics Data System (ADS)

Lech, Rafal; Mazur, Jerzy

2004-04-01

The theory of scattering in free space by a novel structure of a two-dimensional dielectric-metallic post is developed with the use of a combination of a modified iterative scattering procedure and an orthogonal expansion method. The far scattered field patterns for open structures are derived. The rotation of the post affects its scattered field characteristic, which permits to make adjustments in characteristic of the posts arrays.

Nuclear medium effects in structure functions of nucleon at moderate Q2

NASA Astrophysics Data System (ADS)

Haider, H.; Zaidi, F.; Sajjad Athar, M.; Singh, S. K.; Ruiz Simo, I.

2015-11-01

Recent experiments performed on inclusive electron scattering from nuclear targets have measured the nucleon electromagnetic structure functions F1 (x ,Q2), F2 (x ,Q2) and FL (x ,Q2) in 12C, 27Al, 56Fe and 64Cu nuclei. The measurements have been done in the energy region of 1 GeV2

Determination of the conformational ensemble of the TAR RNA by X-ray scattering interferometry

PubMed Central

Walker, Peter

2017-01-01

Abstract The conformational ensembles of structured RNA's are crucial for biological function, but they remain difficult to elucidate experimentally. We demonstrate with HIV-1 TAR RNA that X-ray scattering interferometry (XSI) can be used to determine RNA conformational ensembles. X-ray scattering interferometry (XSI) is based on site-specifically labeling RNA with pairs of heavy atom probes, and precisely measuring the distribution of inter-probe distances that arise from a heterogeneous mixture of RNA solution structures. We show that the XSI-based model of the TAR RNA ensemble closely resembles an independent model derived from NMR-RDC data. Further, we show how the TAR RNA ensemble changes shape at different salt concentrations. Finally, we demonstrate that a single hybrid model of the TAR RNA ensemble simultaneously fits both the XSI and NMR-RDC data set and show that XSI can be combined with NMR-RDC to further improve the quality of the determined ensemble. The results suggest that XSI-RNA will be a powerful approach for characterizing the solution conformational ensembles of RNAs and RNA-protein complexes under diverse solution conditions. PMID:28108663

Mobility power flow analysis of an L-shaped plate structure subjected to distributed loading

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.; Cimmerman, B.

1990-01-01

An analytical investigation based in the Mobility Power Flow (MPF) method is presented for the determination of the vibrational response and power flow for two coupled flat plate structures in an L-shaped configuration, subjected to distributed excitation. The principle of the MPF method consists of dividing the global structure into a series of subsystems coupled together using mobility functions. Each separate subsystem is analyzed independently to determine the structural mobility functions for the junction and excitation locations. The mobility functions, together with the characteristics of the junction between the subsystems, are then used to determine the response of the global structure and the MPF. In the considered coupled plate structure, MPF expressions are derived for distributed mechanical excitation which is independent of the structure response. However using a similar approach with some modifications excitation by an acoustic plane wave can be considered. Some modifications are required to deal with the latter case are necessary because the forces (acoustic pressure) acting on the structure are dependent on the response of the structure due to the presence of the scattered pressure.

Theory of electron-phonon-dislon interacting system—toward a quantized theory of dislocations

NASA Astrophysics Data System (ADS)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

2018-02-01

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a ‘dislon’. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron-dislocation and phonon-dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron-phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation’s long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials’ functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.

Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

DOE PAGES

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; ...

2018-02-05

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories aremore » derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less

Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories aremore » derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less

Ab initio study of several static and dynamic properties of bulk liquid Ni near melting

NASA Astrophysics Data System (ADS)

del Rio, B. G.; González, L. E.; González, D. J.

2017-01-01

Several static and dynamic properties of bulk liquid Ni at a thermodynamic state near its triple point have been evaluated by ab initio molecular dynamics simulations. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak in the static structure factor, which underlines a marked local icosahedral short-range order in the liquid. The dynamical structure reveals propagating density fluctuations, and the calculated dynamic structure factors, S (q ,ω ) , show a good agreement with the inelastic x-ray scattering measurements. The obtained dispersion relation closely follows that obtained from the inelastic x-ray scattering measurements; moreover we analyze the possible reasons behind its discrepancy with respect to the dispersion relation derived from the inelastic neutron scattering data. The dynamical processes behind the S (q ,ω ) have been analyzed by using a model with two decay channels (a fast and a slow) associated with the relaxations of the collective excitations. We have found that the transverse current spectral functions exhibit some features which, so far, had previously been shown by high pressure liquid metals only. Furthermore, the calculated S (q ,ω ) show, within some q-range, the appearance of transverse-like excitation modes, similar to those recently found in other liquid metals. Finally, results are also reported for several transport coefficients.

Collisional spin-oriented Sherman function in electron-hole semiconductor plasmas: Landau damping effect

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2018-04-01

The influence of Landau damping on the spin-oriented collisional asymmetry is investigated in electron-hole semiconductor plasmas. The analytical expressions of the spin-singlet and the spin-triplet scattering amplitudes as well as the spin-oriented asymmetry Sherman function are obtained as functions of the scattering angle, the Landau parameter, the effective Debye length, and the collision energy. It is found that the Landau damping effect enhances the spin-singlet and spin-triplet scattering amplitudes in the forward and back scattering domains, respectively. It is also found that the Sherman function increases with an increase in the Landau parameter. In addition, the spin-singlet scattering process is found to be dominant rather than the spin-triplet scattering process in the high collision energy domain.

Structure-Function Perturbation and Dissociation of Tetrameric Urate Oxidase by High Hydrostatic Pressure

PubMed Central

Girard, Eric; Marchal, Stéphane; Perez, Javier; Finet, Stéphanie; Kahn, Richard; Fourme, Roger; Marassio, Guillaume; Dhaussy, Anne-Claire; Prangé, Thierry; Giffard, Marion; Dulin, Fabienne; Bonneté, Françoise; Lange, Reinhard; Abraini, Jacques H.; Mezouar, Mohamed; Colloc'h, Nathalie

2010-01-01

Abstract Structure-function relationships in the tetrameric enzyme urate oxidase were investigated using pressure perturbation. As the active sites are located at the interfaces between monomers, enzyme activity is directly related to the integrity of the tetramer. The effect of hydrostatic pressure on the enzyme was investigated by x-ray crystallography, small-angle x-ray scattering, and fluorescence spectroscopy. Enzymatic activity was also measured under pressure and after decompression. A global model, consistent with all measurements, discloses structural and functional details of the pressure-induced dissociation of the tetramer. Before dissociating, the pressurized protein adopts a conformational substate characterized by an expansion of its substrate binding pocket at the expense of a large neighboring hydrophobic cavity. This substate should be adopted by the enzyme during its catalytic mechanism, where the active site has to accommodate larger intermediates and product. The approach, combining several high-pressure techniques, offers a new (to our knowledge) means of exploring structural and functional properties of transient states relevant to protein mechanisms. PMID:20483346

Proportional Counter Calibration and Analysis for 12C + p Resonance Scattering

NASA Astrophysics Data System (ADS)

Nelson, Austin; Rogachev, Grigory; Uberseder, Ethan; Hooker, Josh; Koshchiy, Yevgen

2014-09-01

Light exotic nuclei provide a unique opportunity to test the predictions of modern ab initio theoretical calculations near the drip line. In ab initio approaches, nuclear structure is described starting from bare nucleon-nucleon and three-nucleon interactions. Calculations are very heavy and can only be performed for the lightest nuclei (A < 16). Experimental information on the structure of light exotic nuclei is crucial to determine the validity of these calculations and to fix the parameters for the three-nucleon forces. Resonance scattering with rare isotope beams is a very effective tool to study spectroscopy of nuclei near the drip line. A new setup was developed at the Cyclotron Institute for effective resonance scattering measurements. The setup includes ionization chamber, silicon array, and an array of proportional counters. The proportional counter array, consisting of 8 anode wires arranged in a parallel cellular grid, is used for particle identification and to track the positioning of light recoils. The main objective of this project was to test the performance and perform position calibration of this proportional counter array. The test was done using 12C beam. The excitation function for 12C + p elastic scattering was measured and calibration of the proportional counter was performed using known resonances in 13N. The method of calibration, including solid angle calculations, normalization corrections, and position calibration will be presented. Light exotic nuclei provide a unique opportunity to test the predictions of modern ab initio theoretical calculations near the drip line. In ab initio approaches, nuclear structure is described starting from bare nucleon-nucleon and three-nucleon interactions. Calculations are very heavy and can only be performed for the lightest nuclei (A < 16). Experimental information on the structure of light exotic nuclei is crucial to determine the validity of these calculations and to fix the parameters for the three-nucleon forces. Resonance scattering with rare isotope beams is a very effective tool to study spectroscopy of nuclei near the drip line. A new setup was developed at the Cyclotron Institute for effective resonance scattering measurements. The setup includes ionization chamber, silicon array, and an array of proportional counters. The proportional counter array, consisting of 8 anode wires arranged in a parallel cellular grid, is used for particle identification and to track the positioning of light recoils. The main objective of this project was to test the performance and perform position calibration of this proportional counter array. The test was done using 12C beam. The excitation function for 12C + p elastic scattering was measured and calibration of the proportional counter was performed using known resonances in 13N. The method of calibration, including solid angle calculations, normalization corrections, and position calibration will be presented. Funded by DOE and NSF-REU Program; Grant No. PHY-1263281.

Diabolical points in multi-scatterer optomechanical systems

PubMed Central

Chesi, Stefano; Wang, Ying-Dan; Twamley, Jason

2015-01-01

Diabolical points, which originate from parameter-dependent accidental degeneracies of a system's energy levels, have played a fundamental role in the discovery of the Berry phase as well as in photonics (conical refraction), in chemical dynamics, and more recently in novel materials such as graphene, whose electronic band structure possess Dirac points. Here we discuss diabolical points in an optomechanical system formed by multiple scatterers in an optical cavity with periodic boundary conditions. Such configuration is close to experimental setups using micro-toroidal rings with indentations or near-field scatterers. We find that the optomechanical coupling is no longer an analytic function near the diabolical point and demonstrate the topological phase arising through the mechanical motion. Similar to a Fabry-Perot resonator, the optomechanical coupling can grow with the number of scatterers. We also introduce a minimal quantum model of a diabolical point, which establishes a connection to the motion of an arbitrary-spin particle in a 2D parabolic quantum dot with spin-orbit coupling. PMID:25588627

Impact of wavefront distortion and scattering on 2-photon microscopy in mammalian brain tissue

PubMed Central

Chaigneau, Emmanuelle; Wright, Amanda J.; Poland, Simon P.; Girkin, John M.; Silver, R. Angus

2011-01-01

Two-photon (2P) microscopy is widely used in neuroscience, but the optical properties of brain tissue are poorly understood. We have investigated the effect of brain tissue on the 2P point spread function (PSF2P) by imaging fluorescent beads through living cortical slices. By combining this with measurements of the mean free path of the excitation light, adaptive optics and vector-based modeling that includes phase modulation and scattering, we show that tissue-induced wavefront distortions are the main determinant of enlargement and distortion of the PSF2P at intermediate imaging depths. Furthermore, they generate surrounding lobes that contain more than half of the 2P excitation. These effects reduce the resolution of fine structures and contrast and they, together with scattering, limit 2P excitation. Our results disentangle the contributions of scattering and wavefront distortion in shaping the cortical PSF2P, thereby providing a basis for improved 2P microscopy. PMID:22109156

Digital design of multimaterial photonic particles

PubMed Central

Tao, Guangming; Kaufman, Joshua J.; Shabahang, Soroush; Rezvani Naraghi, Roxana; Sukhov, Sergey V.; Joannopoulos, John D.; Fink, Yoel; Dogariu, Aristide; Abouraddy, Ayman F.

2016-01-01

Scattering of light from dielectric particles whose size is on the order of an optical wavelength underlies a plethora of visual phenomena in nature and is a foundation for optical coatings and paints. Tailoring the internal nanoscale geometry of such “photonic particles” allows tuning their optical scattering characteristics beyond those afforded by their constitutive materials—however, flexible yet scalable processing approaches to produce such particles are lacking. Here, we show that a thermally induced in-fiber fluid instability permits the “digital design” of multimaterial photonic particles: the precise allocation of high refractive-index contrast materials at independently addressable radial and azimuthal coordinates within its 3D architecture. Exploiting this unique capability in all-dielectric systems, we tune the scattering cross-section of equisized particles via radial structuring and induce polarization-sensitive scattering from spherical particles with broken internal rotational symmetry. The scalability of this fabrication strategy promises a generation of optical coatings in which sophisticated functionality is realized at the level of the individual particles. PMID:27274070

Modeling of projection electron lithography

NASA Astrophysics Data System (ADS)

Mack, Chris A.

2000-07-01

Projection Electron Lithography (PEL) has recently become a leading candidate for the next generation of lithography systems after the successful demonstration of SCAPEL by Lucent Technologies and PREVAIL by IBM. These systems use a scattering membrane mask followed by a lens with limited angular acceptance range to form an image of the mask when illuminated by high energy electrons. This paper presents an initial modeling system for such types of projection electron lithography systems. Monte Carlo modeling of electron scattering within the mask structure creates an effective mask 'diffraction' pattern, to borrow the standard optical terminology. A cutoff of this scattered pattern by the imaging 'lens' provides an electron energy distribution striking the wafer. This distribution is then convolved with a 'point spread function,' the results of a Monte Carlo scattering calculation of a point beam of electrons striking the resist coated substrate and including the effects of beam blur. Resist exposure and development models from standard electron beam lithography simulation are used to simulate the final three-dimensional resist profile.

Focal switching of photochromic fluorescent proteins enables multiphoton microscopy with superior image contrast.

PubMed

Kao, Ya-Ting; Zhu, Xinxin; Xu, Fang; Min, Wei

2012-08-01

Probing biological structures and functions deep inside live organisms with light is highly desirable. Among the current optical imaging modalities, multiphoton fluorescence microscopy exhibits the best contrast for imaging scattering samples by employing a spatially confined nonlinear excitation. However, as the incident laser power drops exponentially with imaging depth into the sample due to the scattering loss, the out-of-focus background eventually overwhelms the in-focus signal, which defines a fundamental imaging-depth limit. Herein we significantly improve the image contrast for deep scattering samples by harnessing reversibly switchable fluorescent proteins (RSFPs) which can be cycled between bright and dark states upon light illumination. Two distinct techniques, multiphoton deactivation and imaging (MPDI) and multiphoton activation and imaging (MPAI), are demonstrated on tissue phantoms labeled with Dronpa protein. Such a focal switch approach can generate pseudo background-free images. Conceptually different from wave-based approaches that try to reduce light scattering in turbid samples, our work represents a molecule-based strategy that focused on imaging probes.

Focal switching of photochromic fluorescent proteins enables multiphoton microscopy with superior image contrast

PubMed Central

Kao, Ya-Ting; Zhu, Xinxin; Xu, Fang; Min, Wei

2012-01-01

Probing biological structures and functions deep inside live organisms with light is highly desirable. Among the current optical imaging modalities, multiphoton fluorescence microscopy exhibits the best contrast for imaging scattering samples by employing a spatially confined nonlinear excitation. However, as the incident laser power drops exponentially with imaging depth into the sample due to the scattering loss, the out-of-focus background eventually overwhelms the in-focus signal, which defines a fundamental imaging-depth limit. Herein we significantly improve the image contrast for deep scattering samples by harnessing reversibly switchable fluorescent proteins (RSFPs) which can be cycled between bright and dark states upon light illumination. Two distinct techniques, multiphoton deactivation and imaging (MPDI) and multiphoton activation and imaging (MPAI), are demonstrated on tissue phantoms labeled with Dronpa protein. Such a focal switch approach can generate pseudo background-free images. Conceptually different from wave-based approaches that try to reduce light scattering in turbid samples, our work represents a molecule-based strategy that focused on imaging probes. PMID:22876358

Historically Black Colleges and Universities: Their Place in American Higher Education.

ERIC Educational Resources Information Center

Roebuck, Julian B.; Murty, Komanduri S.

Issues related to historically black colleges and universities (HBCUs) are addressed from a broad analytical perspective, including the history and development of HBCUs, and their current descriptions, structure, and functions. The first five chapters systematize the widely scattered literature on the subject of HBCUs by describing the scope of…

A discrete scattering series representation for lattice embedded models of chain cyclization

NASA Astrophysics Data System (ADS)

Fraser, Simon J.; Winnik, Mitchell A.

1980-01-01

In this paper we develop a lattice based model of chain cyclization in the presence of a set of occupied sites V in the lattice. We show that within the approximation of a Markovian chain propagator the effect of V on the partition function for the system can be written as a time-ordered exponential series in which V behaves like a scattering potential and chainlength is the timelike parameter. The discrete and finite nature of this model allows us to obtain rigorous upper and lower bounds to the series limit. We adapt these formulas to calculation of the partition functions and cyclization probabilities of terminally and globally cyclizing chains. Two classes of cyclization are considered: in the first model the target set H may be visited repeatedly (the Markovian model); in the second case vertices in H may be visited at most once(the non-Markovian or taboo model). This formulation depends on two fundamental combinatorial structures, namely the inclusion-exclusion principle and the set of subsets of a set. We have tried to interpret these abstract structures with physical analogies throughout the paper.

Empirical transfer functions: Application to determination of outermost core velocity structure using SmKS phases

NASA Astrophysics Data System (ADS)

Alexandrakis, Catherine; Eaton, David W.

2007-11-01

SmKS waves provide good resolution of outer-core velocity structure, but are affected by heterogeneity in the D'' region. We have developed an Empirical Transfer Function (ETF) technique that transforms a reference pulse (here, SmKS) into a target waveform (SKKS) by: (1) time-windowing the respective pulses, (2) applying Wiener deconvolution, and (3) convolving the output with a Gaussian waveform. Common source and path effects are implicitly removed by this process. We combine ETFs from 446 broadband seismograms to produce a global stack, from which S3KS-SKKS differential time can be measured accurately. As a result of stacking, the scatter in our measurements (0.43 s) is much less than the 1.29 s scatter in previous compilations. Although our data do not uniquely constrain outermost core velocities, we show that the fit of most standard models can be improved by perturbing the outermost core velocity. Our best-fitting model is formed using IASP91 with PREM-like velocity at the top of the core.

Probabilistic evaluation of fuselage-type composite structures

NASA Technical Reports Server (NTRS)

Shiao, Michael C.; Chamis, Christos C.

1992-01-01

A methodology is developed to computationally simulate the uncertain behavior of composite structures. The uncertain behavior includes buckling loads, natural frequencies, displacements, stress/strain etc., which are the consequences of the random variation (scatter) of the primitive (independent random) variables in the constituent, ply, laminate and structural levels. This methodology is implemented in the IPACS (Integrated Probabilistic Assessment of Composite Structures) computer code. A fuselage-type composite structure is analyzed to demonstrate the code's capability. The probability distribution functions of the buckling loads, natural frequency, displacement, strain and stress are computed. The sensitivity of each primitive (independent random) variable to a given structural response is also identified from the analyses.

Forward and inverse models of electromagnetic scattering from layered media with rough interfaces

NASA Astrophysics Data System (ADS)

Tabatabaeenejad, Seyed Alireza

This work addresses the problem of electromagnetic scattering from layered dielectric structures with rough boundaries and the associated inverse problem of retrieving the subsurface parameters of the structure using the scattered field. To this end, a forward scattering model based on the Small Perturbation Method (SPM) is developed to calculate the first-order spectral-domain bistatic scattering coefficients of a two-layer rough surface structure. SPM requires the boundaries to be slightly rough compared to the wavelength, but to understand the range of applicability of this method in scattering from two-layer rough surfaces, its region of validity is investigated by comparing its output with that of a first principle solver that does not impose roughness restrictions. The Method of Moments (MoM) is used for this purpose. Finally, for retrieval of the model parameters of the layered structure using scattered field, an inversion scheme based on the Simulated Annealing method is investigated and a strategy is proposed to address convergence to local minimum.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, W. R.; Nilsen, J.

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity andmore » also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.« less

Design of the algorithm of photons migration in the multilayer skin structure

NASA Astrophysics Data System (ADS)

Bulykina, Anastasiia B.; Ryzhova, Victoria A.; Korotaev, Valery V.; Samokhin, Nikita Y.

2017-06-01

Design of approaches and methods of the oncological diseases diagnostics has special significance. It allows determining any kind of tumors at early stages. The development of optical and laser technologies provided increase of a number of methods allowing making diagnostic studies of oncological diseases. A promising area of biomedical diagnostics is the development of automated nondestructive testing systems for the study of the skin polarizing properties based on backscattered radiation detection. Specification of the examined tissue polarizing properties allows studying of structural properties change influenced by various pathologies. Consequently, measurement and analysis of the polarizing properties of the scattered optical radiation for the development of methods for diagnosis and imaging of skin in vivo appear relevant. The purpose of this research is to design the algorithm of photons migration in the multilayer skin structure. In this research, the algorithm of photons migration in the multilayer skin structure was designed. It is based on the use of the Monte Carlo method. Implemented Monte Carlo method appears as a tracking the paths of photons experiencing random discrete direction changes before they are released from the analyzed area or decrease their intensity to negligible levels. Modeling algorithm consists of the medium and the source characteristics generation, a photon generating considering spatial coordinates of the polar and azimuthal angles, the photon weight reduction calculating due to specular and diffuse reflection, the photon mean free path definition, the photon motion direction angle definition as a result of random scattering with a Henyey-Greenstein phase function, the medium's absorption calculation. Biological tissue is modeled as a homogeneous scattering sheet characterized by absorption, a scattering and anisotropy coefficients.

Constraints on the large-x d/u ratio from electron--nucleus scattering at x>1

DOE Office of Scientific and Technical Information (OSTI.GOV)

O. Hen, A. Accardi, W. Melnitchouk and E. Piasetzky

2011-12-01

Recently the ratio of neutron to proton structure functions F{sub 2}{sup n}/F{sub 2}{sup p} was extracted from a phenomenological correlation between the strength of the nuclear EMC effect and inclusive electron-nucleus cross section ratios at x > 1. Within conventional models of nuclear smearing, this 'in-medium correction' (IMC) extraction constrains the size of nuclear effects in the deuteron structure functions, from which the neutron structure function F{sub 2}{sup n} is usually extracted. The IMC data determine the resulting proton d/u quark distribution ratio, extrapolated to x = 1, to be 0.23 {+-} 0.09 with a 90% confidence level. This ismore » well below the SU(6) symmetry limit of 1/2 and significantly above the scalar diquark dominance limit of 0.« less

Molecular Packing of Amphiphilic Nanosheets Resolved by X-ray Scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harutyunyan, Boris; Dannenhoffer, Adam; Kewalramani, Sumit

2016-12-29

Molecular packing in light harvesting 2D assemblies of photocatalytic materials is a critical factor for solar-to-fuel conversion efficiency. However, structure–function correlations have yet to be fully established. This is partly due to the difficulties in extracting the molecular arrangements from the complex 3D powder averaged diffraction patterns of 2D lattices, obtained via in situ wide-angle X-ray scattering. Here, we develop a scattering theory formalism and couple it with a simple geometrical model for the molecular shape of chromophore 9-methoxy-N-(sodium hexanoate)perylene-3,4-dicarboximide (MeO-PMI) used in our study. This generally applicable method fully reproduces the measured diffraction pattern including the asymmetric line shapesmore » for the Bragg reflections and yields the molecular packing arrangement within a 2D crystal structure with a remarkable degree of detail. We find an approximate edge-centered herringbone structure for the PMI fused aromatic rings and ordering of the carboxypentyl chains above and below the nanosheets. Such a packing arrangement differs from the more symmetric face-to-face orientation of the unsubstituted PMI rings. This structural difference is correlated to our measurement of the reduced catalytic performance of MeO-PMI nanosheets as compared to the mesoscopically similar unsubstituted PMI assemblies.« less

Key functional role of the optical properties of coral skeletons in coral ecology and evolution.

PubMed

Enríquez, Susana; Méndez, Eugenio R; Hoegh-Guldberg, Ove; Iglesias-Prieto, Roberto

2017-04-26

Multiple scattering of light on coral skeleton enhances light absorption efficiency of coral symbionts and plays a key role in the regulation of their internal diffuse light field. To understand the dependence of this enhancement on skeleton meso- and macrostructure, we analysed the scattering abilities of naked coral skeletons for 74 Indo-Pacific species. Sensitive morphotypes to thermal and light stress, flat-extraplanate and branching corals, showed the most efficient structures, while massive-robust species were less efficient. The lowest light-enhancing scattering abilities were found for the most primitive colonial growth form: phaceloid. Accordingly, the development of highly efficient light-collecting structures versus the selection of less efficient but more robust holobionts to cope with light stress may constitute a trade-off in the evolution of modern symbiotic scleractinian corals, characterizing two successful adaptive solutions. The coincidence of the most important structural modifications with epitheca decline supports the importance of the enhancement of light transmission across coral skeleton in modern scleractinian diversification, and the central role of these symbioses in the design and optimization of coral skeleton. Furthermore, the same ability that lies at the heart of the success of symbiotic corals as coral-reef-builders can also explain the 'Achilles's heel' of these symbioses in a warming ocean. © 2017 The Author(s).

Effect of tree structure on X-band microwave signature of conifers

NASA Technical Reports Server (NTRS)

Mougin, Eric; Lopes, Armand; Karam, Mostafa A.; Fung, Adrian K.

1993-01-01

Experimental studies are performed on some coniferous trees (Austrian pine, Nordmann spruce, and Norway spruce) to investigate the relation between the tree architecture and radar signal at X-band. For a single tree, the RCS is measured as a function of the scatterer location at 90 deg incidence. It is found that the main scatterers are the leafy branches and the difference between sigma(vv) and sigma(hh) is significant at the upper portion of the tree. At the lower portion of the tree, sigma(vv) and sigma(hh) have almost the same level. For a group of trees the angular trends of sigma(vv) and sigma(hh) are measured. It is found that the levels of sigma(vv) and sigma(hh) are of the same order, but their angular trends vary from one tree species to the other depending on the tree species structure. The interpretation of these experimental results is carried out with the help of a theoretical model which accounts for the structure of the tree. According to this theoretical study, the major scattering trend is due to the leaves, while the perturbation to the angular trend and the level difference between sigma(vv) and sigma(hh) are due to the branch orientation distributions (i.e., the tree architecture).

The Structure of the Proton

DOE R&D Accomplishments Database

Chambers, E. E.; Hofstadter, R.

1956-04-01

The structure and size of the proton have been studied by means of the methods of high-energy electron scattering. The elastic scattering of electrons from protons in polyethylene has been investigated at the following energies in the laboratory system: 200, 300, 400, 500, 550 Mev. The range of laboratory angles examined has been 30 degrees to 135 degrees. At the largest angles and the highest energy, the cross section for scattering shows a deviation below that expected from a point proton by a factor of about nine. The magnitude and variation with angle of the deviations determine a structure factor for the proton, and thereby determine the size and shape of the charge and magnetic-moment distributions within the proton. An interpretation, consistent at all energies and angles and agreeing with earlier results from this laboratory, fixes the rms radius at 0.77 {plus or minus} 0.10 x 10{sup -13} cm for each of the charge and moment distributions. The shape of the density function is not far from a Gaussian with rms radius 0.70 x 10{sup -13} cm or an exponential with rms radius 0.80 x 10 {sup -13} cm. An equivalent interpretation of the experiments would ascribe the apparent size to a breakdown of the Coulomb law and the conventional theory of electromagnetism.

Bayes-Turchin analysis of x-ray absorption data above the Fe L{sub 2,3}-edges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rossner, H. H.; Schmitz, D.; Imperia, P.

2006-10-01

Extended x-ray absorption fine structure (EXAFS) data and magnetic EXAFS (MEXAFS) data were measured at two temperatures (180 and 296 K) in the energy region of the overlapping L-edges of bcc Fe grown on a V(110) crystal surface. In combination with a Bayes-Turchin data analysis procedure these measurements enable the exploration of local crystallographic and magnetic structures. The analysis determined the atomic-like background together with the EXAFS parameters which consisted of ten shell radii, the Debye-Waller parameters, separated into structural and vibrational components, and the third cumulant of the first scattering path. The vibrational components for 97 different scattering pathsmore » were determined by a two parameter force-field model using a priori values adjusted to Born-von Karman parameters of inelastic neutron scattering data. The investigations of the system Fe/V(110) demonstrate that the simultaneous fitting of atomic background parameters and EXAFS parameters can be performed reliably. Using the L{sub 2}- and L{sub 3}-components extracted from the EXAFS analysis and the rigid-band model, the MEXAFS oscillations can only be described when the sign of the exchange energy is changed compared to the predictions of the Hedin Lundquist exchange and correlation functional.« less

DIS off glueballs from string theory: the role of the chiral anomaly and the Chern-Simons term

NASA Astrophysics Data System (ADS)

Kovensky, Nicolas; Michalski, Gustavo; Schvellinger, Martin

2018-04-01

We calculate the structure function F 3( x, q 2) of the hadronic tensor of deep inelastic scattering (DIS) of charged leptons from glueballs of N=4 SYM theory at strong coupling and at small values of the Bjorken parameter in the gauge/string theory duality framework. This is done in terms of type IIB superstring theory scattering amplitudes. From the AdS5 perspective, the relevant part of the scattering amplitude comes from the five-dimensional non-Abelian Chern-Simons terms in the SU(4) gauged supergravity obtained from dimensional reduction on S 5. From type IIB superstring theory we derive an effective Lagrangian describing the four-point interaction in the local approximation. The exponentially small regime of the Bjorken parameter is investigated using Pomeron techniques.

Invisibility and Cloaking: Origins, Present, and Future Perspectives

NASA Astrophysics Data System (ADS)

Fleury, Romain; Monticone, Francesco; Alù, Andrea

2015-09-01

The development of metamaterials, i.e., artificially structured materials that interact with waves in unconventional ways, has revolutionized our ability to manipulate the propagation of electromagnetic waves and their interaction with matter. One of the most exciting applications of metamaterial science is related to the possibility of totally suppressing the scattering of an object using an invisibility cloak. Here, we review the available methods to make an object undetectable to electromagnetic waves, and we highlight the outstanding challenges that need to be addressed in order to obtain a fully functional coating capable of suppressing the total scattering of an object. Our outlook discusses how, while passive linear cloaks are fundamentally limited in terms of bandwidth of operation and overall scattering suppression, active and/or nonlinear cloaks hold the promise to overcome, at least partially, some of these limitations.

Application of Raman spectroscopy, surface-enhanced Raman scattering (SERS), and density functional theory for the identification of phenethylamines.

PubMed

Taplin, Francis; O'Donnell, Deanna; Kubic, Thomas; Leona, Marco; Lombardi, John

2013-10-01

We evaluated the normal Raman (NR) and the surface-enhanced Raman scattering (SERS) of three sympathomimetic amines: phenethylamine, ephedrine, and 3,4-methylenedioxymethamphetamine (MDMA). In addition, quantum mechanical calculations-geometry optimization and calculations of the harmonic vibrational frequencies-were performed using the density functional theory (DFT) approach. Vibrational assignments were made by comparing the experimental and calculated spectra. The study found that both NR and SERS provided excellent spectra for the drugs tested. Certain conditions, such as response to various laser wavelengths and background fluorescence of the analyte, could be easily managed using SERS techniques. The DFT-calculated spectra could be correlated with the experimental spectra without the aid of a scaling factor. We also present a set of discriminant bands, useful for distinguishing the three compounds, despite their structural similarities.

Cyclic Peptide-Polymer Nanotubes as Efficient and Highly Potent Drug Delivery Systems for Organometallic Anticancer Complexes.

PubMed

Larnaudie, Sophie C; Brendel, Johannes C; Romero-Canelón, Isolda; Sanchez-Cano, Carlos; Catrouillet, Sylvain; Sanchis, Joaquin; Coverdale, James P C; Song, Ji-Inn; Habtemariam, Abraha; Sadler, Peter J; Jolliffe, Katrina A; Perrier, Sébastien

2018-01-08

Functional drug carrier systems have potential for increasing solubility and potency of drugs while reducing side effects. Complex polymeric materials, particularly anisotropic structures, are especially attractive due to their long circulation times. Here, we have conjugated cyclic peptides to the biocompatible polymer poly(2-hydroxypropyl methacrylamide) (pHPMA). The resulting conjugates were functionalized with organoiridium anticancer complexes. Small angle neutron scattering and static light scattering confirmed their self-assembly and elongated cylindrical shape. Drug-loaded nanotubes exhibited more potent antiproliferative activity toward human cancer cells than either free drug or the drug-loaded polymers, while the nanotubes themselves were nontoxic. Cellular accumulation studies revealed that the increased potency of the conjugate appears to be related to a more efficient mode of action rather than a higher cellular accumulation of iridium.

Sivers asymmetries for inclusive pion and kaon production in deep-inelastic scattering

NASA Astrophysics Data System (ADS)

Ellis, John; Hwang, Dae Sung; Kotzinian, Aram

2009-10-01

We calculate the Sivers distribution functions induced by the final-state interaction due to one-gluon exchange in diquark models of a nucleon structure, treating the cases of scalar and axial-vector diquarks with both dipole and Gaussian form factors. We use these distribution functions to calculate the Sivers single-spin asymmetries for inclusive pion and kaon production in deep-inelastic scattering. We compare our calculations with the results of HERMES and COMPASS, finding good agreement for π+ production at HERMES, and qualitative agreement for π0 and K+ production. Our predictions for pion and kaon production at COMPASS could be probed with increased statistics. The successful comparison of our calculations with the HERMES data constitutes prima facie evidence that the quarks in the nucleon have some orbital angular momentum in the infinite-momentum frame.

In situ Low-temperature Pair Distribution Function (PDF) Analysis of CH4 and CO2 Hydrates

NASA Astrophysics Data System (ADS)

Cladek, B.; Everett, M.; McDonnell, M.; Tucker, M.; Keffer, D.; Rawn, C.

2017-12-01

Gas hydrates occur in ocean floor and sub-surface permafrost deposits and are stable at moderate to high pressures and low temperatures. They are a clathrate structure composed of hydrogen bonded water cages that accommodate a wide variety of guest molecules. CO2 and CH4 hydrates both crystallize as the cubic sI hydrate and can form a solid solution. Natural gas hydrates are interesting as a potential methane source and for CO2 sequestration. Long-range diffraction studies on gas hydrates give valuable structural information but do not provide a detailed understanding of the disordered gas molecule interactions with the host lattice. In-situ low temperature total scattering experiments combined with pair distribution function (PDF) analysis are used to investigate the gas molecule motions and guest-cage interactions. CO2 and methane hydrates exhibit different decomposition behavior, and CO2 hydrate has a smaller lattice parameter despite it being a relatively larger molecule. Total scattering studies characterizing both the short- and long-range order simultaneously help to elucidate the structural source of these phenomena. Low temperature neutron total scattering data were collected using the Nanoscale Ordered MAterials Diffractometer (NOMAD) beamline at the Spallation Neutron Source (SNS) on CO2 and CH4 hydrates synthesized with D2O. Guest molecule motion within cages and interactions between gases and cages are investigated through the hydrate stability and decomposition regions. Data were collected from 2-80 K at a pressure of 55 mbar on CO2 and CH4 hydrates, and from 80-270 K at 25 bar on CH4 hydrate. The hydrate systems were modeled with classical molecular dynamic (MD) simulations to provide an analysis of the total energy into guest-guest, guest-host and host-host contributions. Combined Reitveld and Reverse Monte Carlo (RMC) structure refinement were used to fit models of the data. This combined modeling and simulation characterizes the effects of CO2 and CH4 as guest molecules on the structure and decomposition of gas hydrates. Structure and thermodynamic studies will provide a more comprehensive understanding of CO2-CH4 solid solutions, exchange kinetics, and implications on hydrate structure.

New Insight into the Local Structure of Hydrous Ferric Arsenate Using Full-Potential Multiple Scattering Analysis, Density Functional Theory Calculations, and Vibrational Spectroscopy.

PubMed

Wang, Shaofeng; Ma, Xu; Zhang, Guoqing; Jia, Yongfeng; Hatada, Keisuke

2016-11-15

Hydrous ferric arsenate (HFA) is an important arsenic-bearing precipitate in the mining-impacted environment and hydrometallurgical tailings. However, there is no agreement on its local atomic structure. The local structure of HFA was reprobed by employing a full-potential multiple scattering (FPMS) analysis, density functional theory (DFT) calculations, and vibrational spectroscopy. The FPMS simulations indicated that the coordination number of the As-Fe, Fe-As, or both in HFA was approximately two. The DFT calculations constructed a structure of HFA with the formula of Fe(HAsO 4 ) x (H 2 AsO 4 ) 1-x (OH) y ·zH 2 O. The presence of protonated arsenate in HFA was also evidenced by vibrational spectroscopy. The As and Fe K-edge X-ray absorption near-edge structure spectra of HFA were accurately reproduced by FPMS simulations using the chain structure, which was also a reasonable model for extended X-Ray absorption fine structure fitting. The FPMS refinements indicated that the interatomic Fe-Fe distance was approximately 5.2 Å, consistent with that obtained by Mikutta et al. (Environ. Sci. Technol. 2013, 47 (7), 3122-3131) using wavelet analysis. All of the results suggested that HFA was more likely to occur as a chain with AsO 4 tetrahedra and FeO 6 octahedra connecting alternately in an isolated bidentate-type fashion. This finding is of significance for understanding the fate of arsenic and the formation of ferric arsenate minerals in an acidic environment.

Blind source separation based on time-frequency morphological characteristics for rigid acoustic scattering by underwater objects

NASA Astrophysics Data System (ADS)

Yang, Yang; Li, Xiukun

2016-06-01

Separation of the components of rigid acoustic scattering by underwater objects is essential in obtaining the structural characteristics of such objects. To overcome the problem of rigid structures appearing to have the same spectral structure in the time domain, time-frequency Blind Source Separation (BSS) can be used in combination with image morphology to separate the rigid scattering components of different objects. Based on a highlight model, the separation of the rigid scattering structure of objects with time-frequency distribution is deduced. Using a morphological filter, different characteristics in a Wigner-Ville Distribution (WVD) observed for single auto term and cross terms can be simplified to remove any cross-term interference. By selecting time and frequency points of the auto terms signal, the accuracy of BSS can be improved. An experimental simulation has been used, with changes in the pulse width of the transmitted signal, the relative amplitude and the time delay parameter, in order to analyzing the feasibility of this new method. Simulation results show that the new method is not only able to separate rigid scattering components, but can also separate the components when elastic scattering and rigid scattering exist at the same time. Experimental results confirm that the new method can be used in separating the rigid scattering structure of underwater objects.

Photovoltaic structures having a light scattering interface layer and methods of making the same

DOEpatents

Liu, Xiangxin; Compaan, Alvin D.; Paudel, Naba Raj

2015-10-13

Photovoltaic (PV) cell structures having an integral light scattering interface layer configured to diffuse or scatter light prior to entering a semiconductor material and methods of making the same are described.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: from protein structure to nanodisk assemblies.

PubMed

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B; Peterlik, Herwig; Jungbauer, Alois; Tscheliessnig, Rupert

2010-11-07

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on the basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: From protein structure to nanodisk assemblies

NASA Astrophysics Data System (ADS)

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B.; Peterlik, Herwig; Jungbauer, Alois; Tscheliessnig, Rupert

2010-11-01

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on the basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: From protein structure to nanodisk assemblies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B.

2010-11-07

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on themore » basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.« less

Double scattering of light from Biophotonic Nanostructures with short-range order

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noh, Heeso; Liew, Seng Fatt; Saranathan, Vinodkumar

2010-07-28

We investigate the physical mechanism for color production by isotropic nanostructures with short-range order in bird feather barbs. While the primary peak in optical scattering spectra results from constructive interference of singly-scattered light, many species exhibit secondary peaks with distinct characteristic. Our experimental and numerical studies show that these secondary peaks result from double scattering of light by the correlated structures. Without an analog in periodic or random structures, such a phenomenon is unique for short-range ordered structures, and has been widely used by nature for non-iridescent structural coloration.

Multiplexed aberration measurement for deep tissue imaging in vivo

PubMed Central

Wang, Chen; Liu, Rui; Milkie, Daniel E.; Sun, Wenzhi; Tan, Zhongchao; Kerlin, Aaron; Chen, Tsai-Wen; Kim, Douglas S.; Ji, Na

2014-01-01

We describe a multiplexed aberration measurement method that modulates the intensity or phase of light rays at multiple pupil segments in parallel to determine their phase gradients. Applicable to fluorescent-protein-labeled structures of arbitrary complexity, it allows us to obtain diffraction-limited resolution in various samples in vivo. For the strongly scattering mouse brain, a single aberration correction improves structural and functional imaging of fine neuronal processes over a large imaging volume. PMID:25128976

Microgravity

NASA Image and Video Library

2001-06-06

X-rays diffracted from a well-ordered protein crystal create sharp patterns of scattered light on film. A computer can use these patterns to generate a model of a protein molecule. To analyze the selected crystal, an X-ray crystallographer shines X-rays through the crystal. Unlike a single dental X-ray, which produces a shadow image of a tooth, these X-rays have to be taken many times from different angles to produce a pattern from the scattered light, a map of the intensity of the X-rays after they diffract through the crystal. The X-rays bounce off the electron clouds that form the outer structure of each atom. A flawed crystal will yield a blurry pattern; a well-ordered protein crystal yields a series of sharp diffraction patterns. From these patterns, researchers build an electron density map. With powerful computers and a lot of calculations, scientists can use the electron density patterns to determine the structure of the protein and make a computer-generated model of the structure. The models let researchers improve their understanding of how the protein functions. They also allow scientists to look for receptor sites and active areas that control a protein's function and role in the progress of diseases. From there, pharmaceutical researchers can design molecules that fit the active site, much like a key and lock, so that the protein is locked without affecting the rest of the body. This is called structure-based drug design.

Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO 2 Nanocrystals and Its Implication on Photocatalytic Activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jue; Olds, Daniel; Peng, Rui

The atomistic structure and morphology (shape and size) of nanomaterials have strong influences on their physical and chemical properties. However, many characterization techniques focus exclusively on one length-scale regime or another when developing quantitative morphology/structural models. In this article, we demonstrate that powder X-ray diffraction and neutron pair distribution function (PDF) can be used to obtain accurate average morphology and atomistic structure of {001} and {101} faceted anatase TiO 2 nanocrystals based on differential evolution refinements using Debye scattering equation calculations. It is also demonstrated that the morphology polydispersity of TiO 2 nanocrystals can be effectively obtained from the diffractionmore » data via a numerical refinement routine. The morphology refinement results are in good agreement with those from transmission electron microscopy and the modeling of small angle neutron scattering data. This method is successfully used to quantify the facet-specified photocatalytic hydrogen evolution activity of anatase TiO 2 nanocrystals with different {001} to {101} ratios. It is found that the sample with an intermediate amount of both {001} and {101} facets shows the best photocatalytic hydrogen evolution reaction (HER) activity. It is expected that the simultaneous structure and morphology refinement technique can be generally used to study the relationship between morphology and functionality of nanomaterials.« less

Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO 2 Nanocrystals and Its Implication on Photocatalytic Activity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jue; Olds, Daniel; Peng, Rui

The atomistic structure and morphology (shape and size) of nanomaterials have strong influences on their physical and chemical properties. However, many characterization techniques focus exclusively on one length-scale regime or another when developing quantitative morphology/structural models. In this article, we demonstrate that powder X-ray diffraction and neutron pair distribution function (PDF) can be used to obtain accurate average morphology and atomistic structure of {001} and {101} faceted anatase TiO 2 nanocrystals based on differential evolution refinements using Debye scattering equation calculations. It is also demonstrated that the morphology polydispersity of TiO 2 nanocrystals can be effectively obtained from the diffractionmore » data via a numerical refinement routine. The morphology refinement results are in good agreement with those from transmission electron microscopy and the modeling of small angle neutron scattering data. This method is successfully used to quantify the facet-specified photocatalytic hydrogen evolution activity of anatase TiO 2 nanocrystals with different {001} to {101} ratios. It is found that the sample with an intermediate amount of both {001} and {101} facets shows the best photocatalytic hydrogen evolution reaction (HER) activity. As a result, it is expected that the simultaneous structure and morphology refinement technique can be generally used to study the relationship between morphology and functionality of nanomaterials.« less

Quantitative Analysis of the Morphology of {101} and {001} Faceted Anatase TiO 2 Nanocrystals and Its Implication on Photocatalytic Activity

DOE PAGES

Liu, Jue; Olds, Daniel; Peng, Rui; ...

2017-06-14

The atomistic structure and morphology (shape and size) of nanomaterials have strong influences on their physical and chemical properties. However, many characterization techniques focus exclusively on one length-scale regime or another when developing quantitative morphology/structural models. In this article, we demonstrate that powder X-ray diffraction and neutron pair distribution function (PDF) can be used to obtain accurate average morphology and atomistic structure of {001} and {101} faceted anatase TiO 2 nanocrystals based on differential evolution refinements using Debye scattering equation calculations. It is also demonstrated that the morphology polydispersity of TiO 2 nanocrystals can be effectively obtained from the diffractionmore » data via a numerical refinement routine. The morphology refinement results are in good agreement with those from transmission electron microscopy and the modeling of small angle neutron scattering data. This method is successfully used to quantify the facet-specified photocatalytic hydrogen evolution activity of anatase TiO 2 nanocrystals with different {001} to {101} ratios. It is found that the sample with an intermediate amount of both {001} and {101} facets shows the best photocatalytic hydrogen evolution reaction (HER) activity. As a result, it is expected that the simultaneous structure and morphology refinement technique can be generally used to study the relationship between morphology and functionality of nanomaterials.« less

Functional and structural characterization of a novel putative cysteine protease cell wall-modifying multi-domain enzyme selected from a microbial metagenome.

PubMed

Faheem, Muhammad; Martins-de-Sa, Diogo; Vidal, Julia F D; Álvares, Alice C M; Brandão-Neto, José; Bird, Louise E; Tully, Mark D; von Delft, Frank; Souto, Betulia M; Quirino, Betania F; Freitas, Sonia M; Barbosa, João Alexandre R G

2016-12-09

A current metagenomics focus is to interpret and transform collected genomic data into biological information. By combining structural, functional and genomic data we have assessed a novel bacterial protein selected from a carbohydrate-related activity screen in a microbial metagenomic library from Capra hircus (domestic goat) gut. This uncharacterized protein was predicted as a bacterial cell wall-modifying enzyme (CWME) and shown to contain four domains: an N-terminal, a cysteine protease, a peptidoglycan-binding and an SH3 bacterial domain. We successfully cloned, expressed and purified this putative cysteine protease (PCP), which presented autoproteolytic activity and inhibition by protease inhibitors. We observed cell wall hydrolytic activity and ampicillin binding capacity, a characteristic of most bacterial CWME. Fluorimetric binding analysis yielded a K b of 1.8 × 10 5  M -1 for ampicillin. Small-angle X-ray scattering (SAXS) showed a maximum particle dimension of 95 Å with a real-space R g of 28.35 Å. The elongated molecular envelope corroborates the dynamic light scattering (DLS) estimated size. Furthermore, homology modeling and SAXS allowed the construction of a model that explains the stability and secondary structural changes observed by circular dichroism (CD). In short, we report a novel cell wall-modifying autoproteolytic PCP with insight into its biochemical, biophysical and structural features.

In Situ Fabrication of 3D Ag@ZnO Nanostructures for Microfluidic Surface-Enhanced Raman Scattering Systems

PubMed Central

2015-01-01

In this work, we develop an in situ method to grow highly controllable, sensitive, three-dimensional (3D) surface-enhanced Raman scattering (SERS) substrates via an optothermal effect within microfluidic devices. Implementing this approach, we fabricate SERS substrates composed of Ag@ZnO structures at prescribed locations inside microfluidic channels, sites within which current fabrication of SERS structures has been arduous. Conveniently, properties of the 3D Ag@ZnO nanostructures such as length, packing density, and coverage can also be adjusted by tuning laser irradiation parameters. After exploring the fabrication of the 3D nanostructures, we demonstrate a SERS enhancement factor of up to ∼2 × 106 and investigate the optical properties of the 3D Ag@ZnO structures through finite-difference time-domain simulations. To illustrate the potential value of our technique, low concentrations of biomolecules in the liquid state are detected. Moreover, an integrated cell-trapping function of the 3D Ag@ZnO structures records the surface chemical fingerprint of a living cell. Overall, our optothermal-effect-based fabrication technique offers an effective combination of microfluidics with SERS, resolving problems associated with the fabrication of SERS substrates in microfluidic channels. With its advantages in functionality, simplicity, and sensitivity, the microfluidic-SERS platform presented should be valuable in many biological, biochemical, and biomedical applications. PMID:25402207

Experimental evidences for molecular origin of low-Q peak in neutron/x-ray scattering of 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ionic liquids

NASA Astrophysics Data System (ADS)

Fujii, Kenta; Kanzaki, Ryo; Takamuku, Toshiyuki; Kameda, Yasuo; Kohara, Shinji; Kanakubo, Mitsuhiro; Shibayama, Mitsuhiro; Ishiguro, Shin-ichi; Umebayashi, Yasuhiro

2011-12-01

Short- and long-range liquid structures of [CnmIm+][TFSA-] with n = 2, 4, 6, 8, 10, and 12 have been studied by high-energy x-ray diffraction (HEXRD) and small-angle neutron scattering (SANS) experiments with the aid of MD simulations. Observed x-ray structure factor, S(Q), for the ionic liquids with the alkyl-chain length n > 6 exhibited a characteristic peak in the low-Q range of 0.2-0.4 Å -1, indicating the heterogeneity of their ionic liquids. SANS profiles IH(Q) and ID(Q) for the normal and the alkyl group deuterated ionic liquids, respectively, showed significant peaks for n = 10 and 12 without no form factor component for large spherical or spheroidal aggregates like micelles in solution. The peaks for n = 10 and 12 evidently disappeared in the difference SANS profiles ΔI(Q) [=ID(Q) - IH(Q)], although that for n = 12 slightly remained. This suggests that the long-range correlations originated from the alkyl groups hardly contribute to the low-Q peak intensity in SANS. To reveal molecular origin of the low-Q peak, we introduce here a new function; x-ray structure factor intensity at a given Q as a function of r, SQpeak(r). The SQpeak(r) function suggests that the observed low-Q peak intensity depending on n is originated from liquid structures at two r-region of 5-8 and 8-15 Å for all ionic liquids examined except for n = 12. Atomistic MD simulations are consistent with the HEXRD and SANS experiments, and then we discussed the relationship between both variations of low-Q peak and real-space structure with lengthening the alkyl group of the CnmIm.

Scattering from thin dielectric straps surrounding a perfectly conducting structure

NASA Technical Reports Server (NTRS)

Al-Hekail, Zeyad; Gupta, Inder J.

1989-01-01

A method to calculate the electromagnetic scattered fields from a dielectric strap wrapped around convex, conducting structure is presented. A moment method technique is used to find the current excited within the strap by the incident plane wave. Then, Uniform Geometrical Theory of Diffraction (UTD) is used to compute the fields scattered by the strap. Reasonable agreement was obtained between the computed and the measured results. The results found in this study are useful in evaluating straps as a target support structure for scattering measurements.

COLLIMATION AND SCATTERING OF THE ACTIVE GALACTIC NUCLEUS EMISSION IN THE SOMBRERO GALAXY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Menezes, R. B.; Steiner, J. E.; Ricci, T. V., E-mail: robertobm@astro.iag.usp.br

2013-03-10

We present an analysis of a data cube of the central region of M104, the Sombrero galaxy, obtained with the GMOS-IFU of the Gemini-South telescope, and report the discovery of collimation and scattering of the active galactic nucleus (AGN) emission in the circumnuclear region of this galaxy. Analysis with PCA Tomography and spectral synthesis revealed the existence of collimation and scattering of the AGN featureless continuum and also of a broad component of the H{alpha} emission line. The collimation and scattering of this broad H{alpha} component was also revealed by fitting the [N II] {lambda}{lambda}6548, 6583 and H{alpha} emission linesmore » as a sum of Gaussian functions. The spectral synthesis, together with a V-I image obtained with the Hubble Space Telescope, showed the existence of circumnuclear dust, which may cause the light scattering. We also identify a dusty feature that may be interpreted as a torus/disk structure. The existence of two opposite regions with featureless continuum (P.A. = -18 Degree-Sign {+-} 13 Degree-Sign and P.A. = 162 Degree-Sign {+-} 13 Degree-Sign ) along a direction perpendicular to the torus/disk (P.A. = 72 Degree-Sign {+-} 14 Degree-Sign ) suggests that this structure is approximately edge-on and collimates the AGN emission. The edge-on torus/disk also hides the broad-line region. The proposed scenario is compatible with the unified model and explains why only a weak broad component of the H{alpha} emission line is visible and also why many previous studies detected no broad H{alpha}. The technique used here proved to be an efficient method not only for detecting scattered light, but also for testing the unified model in low-luminosity AGNs.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsytovich, Vadim, E-mail: tsytov@lpi.ru; Max Planck Institute for Extraterrestrial Physics, Garching; Gusein-zade, Namik

Dust structuring is a natural and universal process in complex plasmas. The scattering of electromagnetic waves by dust structures is governed by the factor of coherency, i.e., the total number of coherent electrons in a single structure. In the present paper, we consider how the factor of coherency changes due to additional pulse electron heating and show that it obeys a hysteresis. After the end of the pulse heating, the scattering intensity differs substantially from that before heating. There are three necessary conditions for scattering hysteresis: first, the radiation wavelength should be larger than the pattern (structure) size; second, themore » total number of coherent electrons confined by the structure should be large; and third, the heating pulse duration should be shorter than the characteristic time of dust structure formation. We present the results of numerical calculations using existing models of self-consistent dust structures with either positively or negatively charged dust grains. It is shown that, depending on the grain charge and the ionization rate, two types of hysteresis are possible: one with a final increase of the scattering and the other with a final decrease of the scattering. It is suggested that the hysteresis of coherent scattering can be used as a tool in laboratory experiments and that it can be a basic mechanism explaining the observed hysteresis in radar scattering by noctilucent clouds during active experiments on electron heating in mesosphere.« less

In Situ X-Ray Studies of Crystallization Kinetics and Ordering in Functional Organic and Hybrid Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Bin; Keum, Jong K.; Geohegan, David B.

In-Situ and time-resolved X-ray scattering and diffraction is dedicated to yielding the change of structural information as the materials are processed or grown in a controlled environment. In this chapter, we introduce the use of in situ and time-resolved X-ray techniques to understand molecular packing, crystal orientation, and phase transformation during the synthesis and processing of functional organic semiconductors, organic nanowires, and hybrid perovskite materials.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

DOE PAGES

Belo, Ezequiel A.; Pereira, Jose E. M.; Freire, Paulo T. C.; ...

2018-01-01

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Dynamical properties in supercooling liquid of trehalose aqueous solution studied by Brillouin scattering

NASA Astrophysics Data System (ADS)

Shibata, Tomohiko; Tominaga, Ayane; Takayama, Haruki; Kojima, Seiji

2013-02-01

Brillouin scattering spectroscopy has been applied to study the dynamical properties of glass transition of trehalose aqueous solutions in a high-frequency gigahertz range and in the temperature range (-190°C ≤ T ≤ 100°C). The temperature variations of sound velocity and attenuation were accurately determined using the refractive index measured by a prism-coupling method. The temperature dependence of relaxation time of the structural relaxation process was determined by the Debye model. Its temperature dependence shows Arrhenius behavior in a liquid state. The parameters of Arrhenius law were also determined as a function of trehalose concentration.

Coherent anti-Stokes Raman scattering rigid endoscope toward robot-assisted surgery.

PubMed

Hirose, K; Aoki, T; Furukawa, T; Fukushima, S; Niioka, H; Deguchi, S; Hashimoto, M

2018-02-01

Label-free visualization of nerves and nervous plexuses will improve the preservation of neurological functions in nerve-sparing robot-assisted surgery. We have developed a coherent anti-Stokes Raman scattering (CARS) rigid endoscope to distinguish nerves from other tissues during surgery. The developed endoscope, which has a tube with a diameter of 12 mm and a length of 270 mm, achieved 0.91% image distortion and 8.6% non-uniformity of CARS intensity in the whole field of view (650 μm diameter). We demonstrated CARS imaging of a rat sciatic nerve and visualization of the fine structure of nerve fibers.

High-temperature cuprate superconductors studied by x-ray Compton scattering and positron annihilation spectroscopies

NASA Astrophysics Data System (ADS)

Barbiellini, Bernardo

2013-06-01

The bulk Fermi surface in an overdoped (x = 0.3) single crystal of La2-xSrxCuO4 has been observed by using x-ray Compton scattering. This momentum density technique also provides a powerful tool for directly seeing what the dopant Sr atoms are doing to the electronic structure of La2CuO4. Because of wave function effects, positron annihilation spectroscopy does not yield a strong signature of the Fermi surface in extended momentum space, but it can be used to explore the role of oxygen defects in the reservoir layers for promoting high temperature superconductivity.

Thermal defect annealing of swift heavy ion irradiated ThO 2

DOE PAGES

Palomares, Raul I.; Tracy, Cameron L.; Neuefeind, Joerg; ...

2017-05-19

Neutron total scattering and Raman spectroscopy were used to characterize the structural recovery of irradiated polycrystalline ThO 2 (2.2 GeV Au, = 1 x 10 13 ions/cm 2) during isochronal annealing. Here, neutron diffraction patterns showed that the Bragg signal-to-noise ratio increases and the unit cell parameter decreases as a function of isochronal annealing temperature, with the latter reaching its pre-irradiation value by 750 °C. Diffuse neutron scattering and Raman spectroscopy measurements indicate that an isochronal annealing event occurs between 275$-$425 °C. This feature is attributed to the annihilation of oxygen point defects and small oxygen defect clusters.