Contemporary Use of Anomalous Diffraction in Biomolecular Structure Analysis

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

Liu Q.; Hendrickson, W.

2017-01-01

The normal elastic X-ray scattering that depends only on electron density can be modulated by an ?anomalous? component due to resonance between X-rays and electronic orbitals. Anomalous scattering thereby precisely identifies atomic species, since orbitals distinguish atomic elements, which enables the multi- and single-wavelength anomalous diffraction (MAD and SAD) methods. SAD now predominates in de novo structure determination of biological macromolecules, and we focus here on the prevailing SAD method. We describe the anomalous phasing theory and the periodic table of phasing elements that are available for SAD experiments, differentiating between those readily accessible for at-resonance experiments and those thatmore » can be effective away from an edge. We describe procedures for present-day SAD phasing experiments and we discuss optimization of anomalous signals for challenging applications. We also describe methods for using anomalous signals as molecular markers for tracing and element identification. Emerging developments and perspectives are discussed in brief.« less

Proceedings of the Scientific Conference on Obscuration and Aerosol Research Held in Aberdeen Proving Ground, Maryland on June 22-25, 1992

DTIC Science & Technology

1993-06-01

Qad and the other, which can be considered due to edges effects, Qcd . 2.2.1 Extended Anomalous Diffraction The anomalous diffraction formula is derived...particle with an array of N point dipoles on a cubic lattice . The polarization of each dipole is found by solving a self- consistent set of linear

Recent advances in the CRANK software suite for experimental phasing

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

Pannu, Navraj S., E-mail: raj@chem.leidenuniv.nl; Waterreus, Willem-Jan; Skubák, Pavol

2011-04-01

Recent developments in the CRANK software suite for experimental phasing have led to many more structures being built automatically. For its first release in 2004, CRANK was shown to effectively detect and phase anomalous scatterers from single-wavelength anomalous diffraction data. Since then, CRANK has been significantly improved and many more structures can be built automatically with single- or multiple-wavelength anomalous diffraction or single isomorphous replacement with anomalous scattering data. Here, the new algorithms that have been developed that have led to these substantial improvements are discussed and CRANK’s performance on over 100 real data sets is shown. The latest versionmore » of CRANK is freely available for download at http://www.bfsc.leidenuniv.nl/software/crank/ and from CCP4 (http://www.ccp4.ac.uk/)« less

Structure of the cyanobactin oxidase ThcOx from Cyanothece sp. PCC 7425, the first structure to be solved at Diamond Light Source beamline I23 by means of S-SAD.

PubMed

Bent, Andrew F; Mann, Greg; Houssen, Wael E; Mykhaylyk, Vitaliy; Duman, Ramona; Thomas, Louise; Jaspars, Marcel; Wagner, Armin; Naismith, James H

2016-11-01

Determination of protein crystal structures requires that the phases are derived independently of the observed measurement of diffraction intensities. Many techniques have been developed to obtain phases, including heavy-atom substitution, molecular replacement and substitution during protein expression of the amino acid methionine with selenomethionine. Although the use of selenium-containing methionine has transformed the experimental determination of phases it is not always possible, either because the variant protein cannot be produced or does not crystallize. Phasing of structures by measuring the anomalous diffraction from S atoms could in theory be almost universal since almost all proteins contain methionine or cysteine. Indeed, many structures have been solved by the so-called native sulfur single-wavelength anomalous diffraction (S-SAD) phasing method. However, the anomalous effect is weak at the wavelengths where data are normally recorded (between 1 and 2 Å) and this limits the potential of this method to well diffracting crystals. Longer wavelengths increase the strength of the anomalous signal but at the cost of increasing air absorption and scatter, which degrade the precision of the anomalous measurement, consequently hindering phase determination. A new instrument, the long-wavelength beamline I23 at Diamond Light Source, was designed to work at significantly longer wavelengths compared with standard synchrotron beamlines in order to open up the native S-SAD method to projects of increasing complexity. Here, the first novel structure, that of the oxidase domain involved in the production of the natural product patellamide, solved on this beamline is reported using data collected to a resolution of 3.15 Å at a wavelength of 3.1 Å. The oxidase is an example of a protein that does not crystallize as the selenium variant and for which no suitable homology model for molecular replacement was available. Initial attempts collecting anomalous diffraction data for native sulfur phasing on a standard macromolecular crystallography beamline using a wavelength of 1.77 Å did not yield a structure. The new beamline thus has the potential to facilitate structure determination by native S-SAD phasing for what would previously have been regarded as very challenging cases with modestly diffracting crystals and low sulfur content.

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

Hegde, Raghurama P.; Fedorov, Alexander A.; Sauder, J. Michael

Single-wavelength anomalous dispersion (SAD) utilizing anomalous signal from native S atoms, or other atoms withZ≤ 20, generally requires highly redundant data collected using relatively long-wavelength X-rays. Here, the results from two proteins are presented where the anomalous signal from serendipitously acquired surface-bound Ca atoms with an anomalous data multiplicity of around 10 was utilized to drivede novostructure determination. In both cases, the Ca atoms were acquired from the crystallization solution, and the data-collection strategy was not optimized to exploit the anomalous signal from these scatterers. The X-ray data were collected at 0.98 Å wavelength in one case and at 1.74more » Å in the other (the wavelength was optimized for sulfur, but the anomalous signal from calcium was exploited for structure solution). Similarly, using a test case, it is shown that data collected at ~1.0 Å wavelength, where thef'' value for sulfur is 0.28 e, are sufficient for structure determination using intrinsic S atoms from a strongly diffracting crystal. Interestingly, it was also observed thatSHELXDwas capable of generating a substructure solution from high-exposure data with a completeness of 70% for low-resolution reflections extending to 3.5 Å resolution with relatively low anomalous multiplicity. Considering the fact that many crystallization conditions contain anomalous scatterers such as Cl, Ca, Mnetc., checking for the presence of fortuitous anomalous signal in data from well diffracting crystals could prove useful in either determining the structurede novoor in accurately assigning surface-bound atoms.« less

Anomalous x-ray diffraction on InAs/GaAs quantum dot systems

NASA Astrophysics Data System (ADS)

Schulli, T. U.; Sztucki, M.; Chamard, V.; Metzger, T. H.; Schuh, D.

2002-07-01

Free-standing InAs quantum dots on a GaAs (001) substrate have been investigated using grazing incidence x-ray diffraction. To suppress the strong scattering contribution from the GaAs substrate, we performed anomalous diffraction experiments at the superstructure (200) reflection, showing that the relative intensities from the dots and the substrate undergo a significant change with the x-ray energy below and above the As K edge. Since the signal from the substrate material can essentially be suppressed, this method is ideally suited for the investigation of strain, shape, and interdiffusion of buried quantum dots and quantum dots embedded in heteroepitaxial multilayers. In addition, we show that it can be used as a tool for studying wetting layers.

Against the odds? De novo structure determination of a pilin with two cysteine residues by sulfur SAD.

PubMed

Gorgel, Manuela; Bøggild, Andreas; Ulstrup, Jakob Jensen; Weiss, Manfred S; Müller, Uwe; Nissen, Poul; Boesen, Thomas

2015-05-01

Exploiting the anomalous signal of the intrinsic S atoms to phase a protein structure is advantageous, as ideally only a single well diffracting native crystal is required. However, sulfur is a weak anomalous scatterer at the typical wavelengths used for X-ray diffraction experiments, and therefore sulfur SAD data sets need to be recorded with a high multiplicity. In this study, the structure of a small pilin protein was determined by sulfur SAD despite several obstacles such as a low anomalous signal (a theoretical Bijvoet ratio of 0.9% at a wavelength of 1.8 Å), radiation damage-induced reduction of the cysteines and a multiplicity of only 5.5. The anomalous signal was improved by merging three data sets from different volumes of a single crystal, yielding a multiplicity of 17.5, and a sodium ion was added to the substructure of anomalous scatterers. In general, all data sets were balanced around the threshold values for a successful phasing strategy. In addition, a collection of statistics on structures from the PDB that were solved by sulfur SAD are presented and compared with the data. Looking at the quality indicator R(anom)/R(p.i.m.), an inconsistency in the documentation of the anomalous R factor is noted and reported.

Parameterization of Photon Tunneling with Application to Ice Cloud Optical Properties at Terrestrial Wavelengths

NASA Astrophysics Data System (ADS)

Mitchell, D. L.

2006-12-01

Sometimes deep physical insights can be gained through the comparison of two theories of light scattering. Comparing van de Hulst's anomalous diffraction approximation (ADA) with Mie theory yielded insights on the behavior of the photon tunneling process that resulted in the modified anomalous diffraction approximation (MADA). (Tunneling is the process by which radiation just beyond a particle's physical cross-section may undergo large angle diffraction or absorption, contributing up to 40% of the absorption when wavelength and particle size are comparable.) Although this provided a means of parameterizing the tunneling process in terms of the real index of refraction and size parameter, it did not predict the efficiency of the tunneling process, where an efficiency of 100% is predicted for spheres by Mie theory. This tunneling efficiency, Tf, depends on particle shape and ranges from 0 to 1.0, with 1.0 corresponding to spheres. Similarly, by comparing absorption efficiencies predicted by the Finite Difference Time Domain Method (FDTD) with efficiencies predicted by MADA, Tf was determined for nine different ice particle shapes, including aggregates. This comparison confirmed that Tf is a strong function of ice crystal shape, including the aspect ratio when applicable. Tf was lowest (< 0.36) for aggregates and plates, and largest (> 0.9) for quasi- spherical shapes. A parameterization of Tf was developed in terms of (1) ice particle shape and (2) mean particle size regarding the large mode (D > 70 mm) of the ice particle size distribution. For the small mode, Tf is only a function of ice particle shape. When this Tf parameterization is used in MADA, absorption and extinction efficiency differences between MADA and FDTD are within 14% over the terrestrial wavelength range 3-100 mm for all size distributions and most crystal shapes likely to be found in cirrus clouds. Using hyperspectral radiances, it is demonstrated that Tf can be retrieved from ice clouds. Since Tf is a function of ice particle shape, this may provide a means of retrieving qualitative information on ice particle shape.

Multi-crystal native SAD analysis at 6 keV.

PubMed

Liu, Qun; Guo, Youzhong; Chang, Yanqi; Cai, Zheng; Assur, Zahra; Mancia, Filippo; Greene, Mark I; Hendrickson, Wayne A

2014-10-01

Anomalous diffraction signals from typical native macromolecules are very weak, frustrating their use in de novo structure determination. Here, native SAD procedures are described to enhance signal to noise in anomalous diffraction by using multiple crystals in combination with synchrotron X-rays at 6 keV. Increased anomalous signals were obtained at 6 keV compared with 7 keV X-ray energy, which was used for previous native SAD analyses. A feasibility test of multi-crystal-based native SAD phasing was performed at 3.2 Å resolution for a known tyrosine protein kinase domain, and real-life applications were made to two novel membrane proteins at about 3.0 Å resolution. The three applications collectively serve to validate the robust feasibility of native SAD phasing at lower energy.

Elastic scattering losses from colliding Bose-Einstein condensates

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

Zin Pawel; Chwedenczuk, Jan; Trippenbach, Marek

2006-03-15

Bragg diffraction divides a Bose-Einstein condensate into two overlapping components, moving with respect to each other with high momentum. Elastic collisions between atoms from distinct wave packets can significantly deplete the condensate. Recently, Zin et al. [Phys. Rev. Lett. 94, 200401 (2005)] introduced a model of two counterpropagating atomic Gaussian wave packets incorporating the dynamics of the incoherent scattering processes. Here we study the properties of this model in detail, including the nature of the transition from spontaneous to stimulated scattering. Within the first-order approximation, we derive analytical expressions for the density matrix and anomalous density that provide excellent insightmore » into correlation properties of scattered atoms.« less

Dissociation behavior of methane--ethane mixed gas hydrate coexisting structures I and II.

PubMed

Kida, Masato; Jin, Yusuke; Takahashi, Nobuo; Nagao, Jiro; Narita, Hideo

2010-09-09

Dissociation behavior of methane-ethane mixed gas hydrate coexisting structures I and II at constant temperatures less than 223 K was studied with use of powder X-ray diffraction and solid-state (13)C NMR techniques. The diffraction patterns at temperatures less than 203 K showed both structures I and II simultaneously convert to Ih during the dissociation, but the diffraction pattern at temperatures greater than 208 K showed different dissociation behavior between structures I and II. Although the diffraction peaks from structure II decreased during measurement at constant temperatures greater than 208 K, those from structure I increased at the initial step of dissociation and then disappeared. This anomalous behavior of the methane-ethane mixed gas hydrate coexisting structures I and II was examined by using the (13)C NMR technique. The (13)C NMR spectra revealed that the anomalous behavior results from the formation of ethane-rich structure I. The structure I hydrate formation was associated with the dissociation rate of the initial methane-ethane mixed gas hydrate.

Purification, crystallization and X-ray diffraction analysis of a novel ring-cleaving enzyme (BoxC{sub C}) from Burkholderia xenovorans LB400

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

Bains, Jasleen; Boulanger, Martin J., E-mail: mboulang@uvic.ca

2008-05-01

Preliminary X-ray diffraction studies of a novel ring-cleaving enzyme from B. xenovorans LB400 encoded by the benzoate-oxidation (box) pathway. The assimilation of aromatic compounds by microbial species requires specialized enzymes to cleave the thermodynamically stable ring. In the recently discovered benzoate-oxidation (box) pathway in Burkholderia xenovorans LB400, this is accomplished by a novel dihydrodiol lyase (BoxC{sub C}). Sequence analysis suggests that BoxC{sub C} is part of the crotonase superfamily but includes an additional uncharacterized region of approximately 115 residues that is predicted to mediate ring cleavage. Processing of X-ray diffraction data to 1.5 Å resolution revealed that BoxC{sub C} crystallizedmore » with two molecules in the asymmetric unit of the P2{sub 1}2{sub 1}2{sub 1} space group, with a solvent content of 47% and a Matthews coefficient of 2.32 Å{sup 3} Da{sup −1}. Selenomethionine BoxC{sub C} has been purified and crystals are currently being refined for anomalous dispersion studies.« less

Anomalous refraction of light through slanted-nanoaperture arrays on metal surface

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

Kim, Myungji; Jung, Yun Suk; Xi, Yonggang

2015-09-07

We report a nanoapertured metal surface that demonstrates anomalous refraction of light for a wide range of incident angles. A nanoslit aperture is designed to serve as a tilted vertical-dipole whose radiation pattern orients to a glancing angle direction to substrate. An array of such slanted nanoslits formed in a metal film redirects an incident beam into the direction of negative refraction angle: the aperture-transmitted wave makes a far-field propagation to the tilt-oriented direction of radiation pattern. The thus-designed nanoaperture array demonstrates the −1st order diffraction (i.e., to the negative refraction-angle direction) with well-suppressed background transmission (the zero-order direct transmissionmore » and other higher-order diffractions). Engineering the radiation pattern of nanoaperture offers an approach to overcoming the limits of conventional diffractive/refractive optics and complementing metasurface-based nano-optics.« less

A multi-dataset data-collection strategy produces better diffraction data

PubMed Central

Liu, Zhi-Jie; Chen, Lirong; Wu, Dong; Ding, Wei; Zhang, Hua; Zhou, Weihong; Fu, Zheng-Qing; Wang, Bi-Cheng

2011-01-01

A multi-dataset (MDS) data-collection strategy is proposed and analyzed for macromolecular crystal diffraction data acquisition. The theoretical analysis indicated that the MDS strategy can reduce the standard deviation (background noise) of diffraction data compared with the commonly used single-dataset strategy for a fixed X-ray dose. In order to validate the hypothesis experimentally, a data-quality evaluation process, termed a readiness test of the X-ray data-collection system, was developed. The anomalous signals of sulfur atoms in zinc-free insulin crystals were used as the probe to differentiate the quality of data collected using different data-collection strategies. The data-collection results using home-laboratory-based rotating-anode X-ray and synchrotron X-ray systems indicate that the diffraction data collected with the MDS strategy contain more accurate anomalous signals from sulfur atoms than the data collected with a regular data-collection strategy. In addition, the MDS strategy offered more advantages with respect to radiation-damage-sensitive crystals and better usage of rotating-anode as well as synchrotron X-rays. PMID:22011470

Anomalous fast diffusion in Cu-NiFe nanolaminates.

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

Jankowski, Alan F.

2017-09-01

For this work, the decomposition of the one-dimensional composition wave in Cu-NiFe nanolaminate structures is examined using x-ray diffraction to assess the kinetics of phase decomposition. The anomalously high diffusivity value found for long-term aging at room temperature is attributed to the inherent nanostructure that features paths for short-circuit diffusion in nanolaminates as attributed to interlayer grain boundaries.

Anomalous change of Airy disk with changing size of spherical particles

NASA Astrophysics Data System (ADS)

Pan, Linchao; Zhang, Fugen; Meng, Rui; Xu, Jie; Zuo, Chenze; Ge, Baozhen

2016-02-01

Use of laser diffraction is considered as a method of reliable principle and mature technique in measurements of particle size distributions. It is generally accepted that for a certain relative refractive index, the size of the scattering pattern (also called Airy disk) of spherical particles monotonically decreases with increasing particle size. This fine structure forms the foundation of the laser diffraction method. Here we show that the Airy disk size of non-absorbing spherical particles becomes larger with increasing particle size in certain size ranges. To learn more about this anomalous change of Airy disk (ACAD), we present images of Airy disk and curves of Airy disk size versus particle size for spherical particles of different relative refractive indices by using Mie theory. These figures reveal that ACAD occurs periodically for non-absorbing particles and will disappear when the absorbing efficiency is higher than certain value. Then by using geometrical optics (GO) approximation, we derive the analytical formulae for the bounds of the size ranges where ACAD occurs. From the formulae, we obtain laws of ACAD as follows: (1) for non-absorbing particles, ACAD occurs periodically, and when the particle size tends to infinity, the period tends to a certain value. As the relative refractive index increases, (2) the particle size ranges where ACAD occurs shift to smaller values, (3) the period of ACAD becomes smaller, and (4) the width of the size ranges where ACAD occurs becomes narrower. In addition, we can predict from the formulae that ACAD also exists for particles whose relative refractive index is smaller than 1.

Crystals for astronomical X-ray spectroscopy

NASA Technical Reports Server (NTRS)

Burek, A.

1976-01-01

Crystal spectrometric properties and the factors that affect their measurement are discussed. Theoretical and experimental results on KAP are summarized and theoretical results based on the dynamical theory of X-ray diffraction are given for the acid phthalates as well as for the commonly used planes of ADP, PET and EDDT. Anomalous dispersion is found to be important for understanding the details of crystal Bragg reflection properties at long X-ray wavelengths and some important effects are pointed out. The theory of anomalous dispersion is applied to explain the anomalous reflectivity exhibited by KAP at 23.3 A.

Selenium single-wavelength anomalous diffraction de novo phasing using an X-ray-free electron laser

DOE PAGES

Hunter, Mark S.; Yoon, Chun Hong; DeMirci, Hasan; ...

2016-11-04

Structural information about biological macromolecules near the atomic scale provides important insight into the functions of these molecules. To date, X-ray crystallography has been the predominant method used for macromolecular structure determination. However, challenges exist when solving structures with X-rays, including the phase problem and radiation damage. X-ray-free electron lasers (X-ray FELs) have enabled collection of diffraction information before the onset of radiation damage, yet the majority of structures solved at X-ray FELs have been phased using external information via molecular replacement. De novo phasing at X-ray FELs has proven challenging due in part to per-pulse variations in intensity andmore » wavelength. Here we report the solution of a selenobiotinyl-streptavidin structure using phases obtained by the anomalous diffraction of selenium measured at a single wavelength (Se-SAD) at the Linac Coherent Light Source. Finally, our results demonstrate Se-SAD, routinely employed at synchrotrons for novel structure determination, is now possible at X-ray FELs.« less

Vertically integrated visible and near-infrared metasurfaces enabling an ultra-broadband and highly angle-resolved anomalous reflection.

PubMed

Gao, Song; Lee, Sang-Shin; Kim, Eun-Soo; Choi, Duk-Yong

2018-06-21

An optical device with minimized dimensions, which is capable of efficiently resolving an ultra-broad spectrum into a wide splitting angle but incurring no spectrum overlap, is of importance in advancing the development of spectroscopy. Unfortunately, this challenging task cannot be easily addressed through conventional geometrical or diffractive optical elements. Herein, we propose and demonstrate vertically integrated visible and near-infrared metasurfaces which render an ultra-broadband and highly angle-resolved anomalous reflection. The proposed metasurface capitalizes on a supercell that comprises two vertically concatenated trapezoid-shaped aluminum antennae, which are paired with a metallic ground plane via a dielectric layer. Under normal incidence, reflected light within a spectral bandwidth of 1000 nm ranging from λ = 456 nm to 1456 nm is efficiently angle-resolved to a single diffraction order with no spectrum overlap via the anomalous reflection, exhibiting an average reflection efficiency over 70% and a substantial angular splitting of 58°. In light of a supercell pitch of 1500 nm, to the best of our knowledge, the micron-scale bandwidth is the largest ever reported. It is noted that the substantially wide bandwidth has been accomplished by taking advantage of spectral selective vertical coupling effects between antennae and ground plane. In the visible regime, the upper antenna primarily renders an anomalous reflection by cooperating with the lower antenna, which in turn cooperates with the ground plane and produces phase variations leading to an anomalous reflection in the near-infrared regime. Misalignments between the two antennae have been particularly inspected to not adversely affect the anomalous reflection, thus guaranteeing enhanced structural tolerance of the proposed metasurface.

SAD phasing with in-house cu Ka radiation using barium as anomalous scatterer.

PubMed

Dhanasekaran, V; Velmurugan, D

2011-12-01

Phasing of lysozyme crystals using co-crystallized barium ions was performed using single-wavelength anomalous diffraction (SAD) method using Cu Ka radiation with in-house source of data collection. As the ion binding sites vary with respect to the pH of the buffer during crystallization, the highly isomorphic forms of lysozyme crystals grown at acidic and alkaline pH were used for the study. Intrinsic sulphur anomalous signal was also utilized with anomalous signal from lower occupancy ions for phasing. The study showed that to solve the structure by SAD technique, 2.8-fold data redundancy was sufficient when barium was used as an anomalous marker in the in-house copper X-ray radiation source for data collection. Therefore, co-crystallization of proteins with barium containing salt can be a powerful tool for structure determination using lab source.

Collection of X-ray diffraction data from macromolecular crystals

PubMed Central

Dauter, Zbigniew

2017-01-01

Diffraction data acquisition is the final experimental stage of the crystal structure analysis. All subsequent steps involve mainly computer calculations. Optimally measured and accurate data make the structure solution and refinement easier and lead to more faithful interpretation of the final models. Here, the important factors in data collection from macromolecular crystals are discussed and strategies appropriate for various applications, such as molecular replacement, anomalous phasing, atomic-resolution refinement etc., are presented. Criteria useful for judging the diffraction data quality are also discussed. PMID:28573573

Anomalous Diffusion Approximation of Risk Processes in Operational Risk of Non-Financial Corporations

NASA Astrophysics Data System (ADS)

Magdziarz, M.; Mista, P.; Weron, A.

2007-05-01

We introduce an approximation of the risk processes by anomalous diffusion. In the paper we consider the case, where the waiting times between successive occurrences of the claims belong to the domain of attraction of alpha -stable distribution. The relationship between the obtained approximation and the celebrated fractional diffusion equation is emphasised. We also establish upper bounds for the ruin probability in the considered model and give some numerical examples.

X-ray and neutron diffraction anomalies preceding martensitic phase transformation in AuCuZn2 alloys

NASA Astrophysics Data System (ADS)

Nagasawa, A.; Makita, T.; Nakanishi, N.; Iizumi, M.; Morii, Y.

1988-04-01

The present paper gives the results obtained by the X-ray and neutron diffraction studies on the single crystals of the beta-1 AuCuZn2 alloys. As precursor phenomena, the dispersion relation of the [110] TA1 phonon exhibits significant dip near 2/3 [110] q max position and anomalous peaks appear around 1/3 and 2/3 [110] q max positions. Characteristics of the interplanar force constants, obtained by the analysis of the dispersion relation, and the positions of the anomalous peaks predict the martensite structures to be formed in the beta phase alloys. In the present case, both the 6R and 18R martensites will be formed by cooling and/or under the stress field.

Anomalous current in diffusive ferromagnetic Josephson junctions

NASA Astrophysics Data System (ADS)

Silaev, M. A.; Tokatly, I. V.; Bergeret, F. S.

2017-05-01

We demonstrate that in diffusive superconductor/ferromagnet/superconductor (S/F/S) junctions a finite, anomalous Josephson current can flow even at zero phase difference between the S electrodes. The conditions for the observation of this effect are noncoplanar magnetization distribution and a broken magnetization inversion symmetry of the superconducting current. The latter symmetry is intrinsic for the widely used quasiclassical approximation and prevented previous works based on this approximation from obtaining the Josephson anomalous current. We show that this symmetry can be removed by introducing spin-dependent boundary conditions for the quasiclassical equations at the superconducting/ferromagnet interfaces in diffusive systems. Using this recipe, we consider generic multilayer magnetic systems and determine the ideal experimental conditions in order to maximize the anomalous current.

Streaking images that appear only in the plane of diffraction in undoped GaAs single crystals: Diffraction imaging (topography) by monochromatic synchrotron radiation

NASA Technical Reports Server (NTRS)

Kuriyama, Masao; Steiner, Bruce; Dobbyn, Ronald C.; Laor, Uri; Larson, David; Brown, Margaret

1988-01-01

Streaking images restricted to the direction of the diffraction (scattering) vector have been observed on transmission through undoped GaAs. These disruption images (caused by the reduction of diffraction in the direction of observation) appear both in the forward and in Bragg diffracted directions in monochromatic synchrontron radiation diffraction imaging. This previously unobserved phenomenon can be explained in terms of planar defects (interfaces) or platelets which affects the absorption coefficient in anomalous transmission. Such regions of the crystal look perfect despite the presence of imperfections when the scattering vector is not perpendicular to the normal of the platelets. The observed crystallographic orientation of these interfaces strongly indicates that they are antiphase boundaries.

Plasmon resonances, anomalous transparency, and reflectionless absorption in overdense plasmas

NASA Astrophysics Data System (ADS)

Smolyakov, A.; Sternberg, N.

2018-03-01

The structure of the surface and standing wave resonances and their coupling in the configuration of the overdense plasma slab with a single diffraction grating are studied, using impedance matching techniques. Analytical criteria and exact expressions are obtained for plasma and diffraction grating parameters which define resonance conditions for absolute transparency in the ideal plasma and reflectionless absorption in a plasma with dissipation.

Native sulfur/chlorine SAD phasing for serial femtosecond crystallography.

PubMed

Nakane, Takanori; Song, Changyong; Suzuki, Mamoru; Nango, Eriko; Kobayashi, Jun; Masuda, Tetsuya; Inoue, Shigeyuki; Mizohata, Eiichi; Nakatsu, Toru; Tanaka, Tomoyuki; Tanaka, Rie; Shimamura, Tatsuro; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Yabashi, Makina; Nureki, Osamu; Iwata, So; Sugahara, Michihiro

2015-12-01

Serial femtosecond crystallography (SFX) allows structures to be determined with minimal radiation damage. However, phasing native crystals in SFX is not very common. Here, the structure determination of native lysozyme from single-wavelength anomalous diffraction (SAD) by utilizing the anomalous signal of sulfur and chlorine at a wavelength of 1.77 Å is successfully demonstrated. This sulfur SAD method can be applied to a wide range of proteins, which will improve the determination of native crystal structures.

Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data

DOE PAGES

Nass, Karol; Meinhart, Anton; Barends, Thomas R. M.; ...

2016-03-09

Serial femtosecond crystallography (SFX) at X-ray free-electron lasers (XFELs) offers unprecedented possibilities for macromolecular structure determination of systems that are prone to radiation damage. However, phasing XFEL data de novo is complicated by the inherent inaccuracy of SFX data, and only a few successful examples, mostly based on exceedingly strong anomalous or isomorphous difference signals, have been reported. Here, it is shown that SFX data from thaumatin microcrystals can be successfully phased using only the weak anomalous scattering from the endogenous S atoms. Furthermore, a step-by-step investigation is presented of the particular problems of SAD phasing of SFX data, analysingmore » data from a derivative with a strong anomalous signal as well as the weak signal from endogenous S atoms.« less

Experimental evidence for the lattice instability of Bi-based superconducting systems

NASA Astrophysics Data System (ADS)

Yusheng, He; Jiong, Xiang; Hsin, Wang; Aisheng, He; Jincang, Zhang; Fanggao, Chang

1989-11-01

Ultrasonic measurements, specific heat and thermal analysis experiments, X-ray diffraction study and infrared investigation revealed that there are anomalous structural changes or lattice instabilities near 200 K in single 2212 or 2223 phase samples of Bi(Pb)-Sr-Ca-Cu-O system. Detailed study showed that anomalous changes or lattice instabilities are isothermal-like processes and have the characteristics of a structural phase transition, accompanying with increases in lattice constants. Possible mechanism for this lattice instability is discussed.

Light scattering by marine algae: two-layer spherical and nonspherical models

NASA Astrophysics Data System (ADS)

Quirantes, Arturo; Bernard, Stewart

2004-11-01

Light scattering properties of algae-like particles are modeled using the T-matrix for coated scatterers. Two basic geometries have been considered: off-centered coated spheres and centered spheroids. Extinction, scattering and absorption efficiencies, plus scattering in the backward plane, are compared to simpler models like homogeneous (Mie) and coated (Aden-Kerker) models. The anomalous diffraction approximation (ADA), of widespread use in the oceanographic light-scattering community, has also been used as a first approximation, for both homogeneous and coated spheres. T-matrix calculations show that some light scattering values, such as extinction and scattering efficiencies, have little dependence on particle shape, thus reinforcing the view that simpler (Mie, Aden-Kerker) models can be applied to infer refractive index (RI) data from absorption curves. The backscattering efficiency, on the other hand, is quite sensitive to shape. This calls into question the use of light scattering techniques where the phase function plays a pivotal role, and can help explain the observed discrepancy between theoretical and experimental values of the backscattering coefficient in observed in oceanic studies.

Direct-method SAD phasing with partial-structure iteration: towards automation.

PubMed

Wang, J W; Chen, J R; Gu, Y X; Zheng, C D; Fan, H F

2004-11-01

The probability formula of direct-method SAD (single-wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280-284) contains partial-structure information in the form of a Sim-weighting term. Previously, only the substructure of anomalous scatterers has been included in this term. In the case that the subsequent density modification and model building yields only structure fragments, which do not straightforwardly lead to the complete solution, the partial structure can be fed back into the Sim-weighting term of the probability formula in order to strengthen its phasing power and to benefit the subsequent automatic model building. The procedure has been tested with experimental SAD data from two known proteins with copper and sulfur as the anomalous scatterers.

Anomalous partitioning of water in coexisting liquid phases of lipid multilayers near 100% relative humidity

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

Ma, Yicong; Ghosh, Sajal K.; Bera, Sambhunath

2015-11-30

X-ray diffraction is used to determine the hydration dependence of a ternary mixture lipid multilayer structure which has phase separated into liquid-ordered (Lo) and liquid-disordered (Ld) phases. An anomaly is observed in the swelling behavior of the Ld phase at a relative humidity (RH) close to 100%, which is different from the anomalous swelling happens close to the main lipid gel-fluid transition. The lamellar repeat distance of the Ld phase swells by an extra 4 Å, well beyond the equilibrium spacing predicted by the inter-bilayer forces. This anomalous swelling is caused by the hydrophobic mismatch energy at the domain boundaries,more » which produces surprisingly long range effect.« less

Nonlinear responses of chiral fluids from kinetic theory

NASA Astrophysics Data System (ADS)

Hidaka, Yoshimasa; Pu, Shi; Yang, Di-Lun

2018-01-01

The second-order nonlinear responses of inviscid chiral fluids near local equilibrium are investigated by applying the chiral kinetic theory (CKT) incorporating side-jump effects. It is shown that the local equilibrium distribution function can be nontrivially introduced in a comoving frame with respect to the fluid velocity when the quantum corrections in collisions are involved. For the study of anomalous transport, contributions from both quantum corrections in anomalous hydrodynamic equations of motion and those from the CKT and Wigner functions are considered under the relaxation-time (RT) approximation, which result in anomalous charge Hall currents propagating along the cross product of the background electric field and the temperature (or chemical-potential) gradient and of the temperature and chemical-potential gradients. On the other hand, the nonlinear quantum correction on the charge density vanishes in the classical RT approximation, which in fact satisfies the matching condition given by the anomalous equation obtained from the CKT.

Insights from soft X-rays: the chlorine and sulfur sub-structures of a CK2alpha/DRB complex.

PubMed

Raaf, Jennifer; Issinger, Olaf-Georg; Niefind, Karsten

2008-09-01

The diffraction pattern of a protein crystal is normally a product of the interference of electromagnetic waves scattered by electrons of the crystalline sample. The diffraction pattern undergoes systematic changes in case additionally X-ray absorption occurs, meaning if the wavelength of the primary X-ray beam is relatively close to the absorption edge of selected elements of the sample. The resulting effects are summarized as "anomalous dispersion" and can be always observed with "soft" X-rays (wavelength around 2 A) since they match the absorption edges of sulfur and chlorine. A particularly useful application of this phenomenon is the experimental detection of the sub-structures of the anomalous scatterers in protein crystals. We demonstrate this here with a crystal of a C-terminally truncated variant of human CK2alpha to which two molecules of the inhibitor 5,6-dichloro-1-beta-D-ribo-furanosyl-benzimidazole (DRB) are bound. The structure of this co-crystal has been solved recently. For this study we measured an additional diffraction data set at a wavelength of 2 A which showed strong anomalous dispersion effects. On the basis of these effects we detected all sulfur atoms of the protein, the two liganded DRB molecules and a total of 16 additional chloride ions some of them emerging at positions filled with water molecules in previous structure determinations. A number of chloride ions are bound to structural and functional important locations fitting to the constitutive activity and the acidophilic substrate specificity of the enzyme.

DetOx: a program for determining anomalous scattering factors of mixed-oxidation-state species.

PubMed

Sutton, Karim J; Barnett, Sarah A; Christensen, Kirsten E; Nowell, Harriott; Thompson, Amber L; Allan, David R; Cooper, Richard I

2013-01-01

Overlapping absorption edges will occur when an element is present in multiple oxidation states within a material. DetOx is a program for partitioning overlapping X-ray absorption spectra into contributions from individual atomic species and computing the dependence of the anomalous scattering factors on X-ray energy. It is demonstrated how these results can be used in combination with X-ray diffraction data to determine the oxidation state of ions at specific sites in a mixed-valance material, GaCl(2).

Anomalous X-Ray yields under surface wave resonance during reflection high energy electron diffraction and adatom site determination

PubMed

Yamanaka; Ino

2000-05-08

In L x-ray emissions from a Si(111)-sqrt[3]xsqrt[3]-In surface induced by electron beam irradiation were measured as functions of the incident glancing angle. Under surface wave resonance conditions, anomalous x-ray intensities were clearly observed. Using dynamical calculations, these intensities are well explained as changes in density of the electron wave field at adatom positions. From these intensities, the adatom site was analyzed, and it was found that the T4 model is better than the H3 model.

The “anomalous cedar trees” of Lake Ashi, Hakone Volcano, Japan

USGS Publications Warehouse

Oki, Y.

1984-01-01

On the bottom of Lake Ashi at Hakone, Japan, there stand great trees that, since ancient times, have been widely known as the "Anomalous Cedar Trees" of Ashi. It is not known why these trees grow on the bottom of the lake, and it remains one of the mysteries of Hakone. It was formerly thought that, at the time Lake Ashi was born, a great forest of cedar trees which was growing in the caldera of the volcano sank into the water. From radioactive carbon dating techniques, it is known that a steam explosion in the Kami Mountains created the caldera approximately 3,000 years ago. The age of the "Anomalous Cedars" is placed at approximately. 

A diffraction based study of the deformation mechanisms in anomalously ductile B2 intermetallics

NASA Astrophysics Data System (ADS)

Mulay, Rupalee Prashant

For many decades, the brittle nature of most intermetallic compounds (e.g. NiAl) has been the limiting factor in their practical application. Many B2 (CsCl prototypical structure) intermetallics are known to exhibit slip on the <001>{110} slip mode, which provides only 3 independent slip systems and, hence, is unable to satisfy the von Mises (a.k.a. Taylor) criterion for polycrystalline ductility. As a result, inherent polycrystalline ductility is unexpected. Recent discovery of a number of ductile B2 intermetallics has raised questions about possible violation of the von Mises criterion by these alloys. These ductile intermetallic compounds are MR (metal (M) combined with a rare earth metal or group IV refractory metal (R)) alloys and are stoichiometric, ordered compounds. Single crystal slip trace analyses have only identified the presence of <100>{011} or <100>{010} slip systems. More than 100 other B2 MR compounds are known to exist and many of them have already been shown to be ductile (e.g., CuY, AgY, CuDy, CoZr, CoTi, etc.). Furthermore, these alloys exhibit a large Bauschinger effect. The present work uses several diffraction based techniques including electron back scattered diffraction (EBSD), X-ray diffraction (XRD) and in-situ neutron diffraction; in conjunction with scanning electron microscopy (SEM), transmission electron microscopy (TEM), mechanical testing, and crystal plasticity modeling, to elucidate the reason for ductility in select B2 alloys, explore the spread of this ductility over the B2 family, and understand the Bauschinger effect in these alloys. Several possible explanations (e.g., slip of <111> dislocations, strong texture, phase transformations and twinning) for the anomalous ductility were explored. An X-ray diffraction based analysis ruled out texture, phase purity and departure from order as explanations for the anomalous ductility in MR alloys. In-situ neutron diffraction and post deformation SEM, EBSD, and TEM were unable to detect any evidence for phase transformations in CoTi and CoZr. Also, post deformation characterization did not reveal any evidence of twinning. However, TEM based g·b analysis and EBSD based in-grain misorientation axis (IGMA) analysis showed that beyond a transition in the strain hardening behavior in CoTi, slip modes involving dislocations with <110> and <111> Burgers vectors are activated. The slip of such dislocations can reduce stress concentrations that could otherwise lead to premature fracture, thus providing a satisfying explanation for the anomalous ductility of CoTi and related compounds, like CoZr. Dislocation self-energy calculations accounting for elastic anisotropy suggest that the choice of slip direction in these alloys is mobility-, rather than source-, limited. The reach of this "ductilizing effect" over B2 alloys was explored by producing, characterizing, and testing a number of simple metal-rare earth metal compounds, namely MgY, MgNd and MgCe. MgR intermetallics with the B2 structure were found to be brittle and exhibit a cleavage type fracture indicating that the ductilizing effect is not as widespread as was initially thought. MgY and MgNd were found to primarily cleave along the {100} planes, while MgCe was found to cleave on the {111} planes. A large Bauschinger effect was observed in several of the anomalously ductile B2 compounds, such that the material actually begins to yield in the reverse direction on unloading. When only the primary slip mode <100>{011} is active in CoZr (prior to a transition in strain hardening), the buildup of intergranular stresses is large and is chiefly responsible for the observed Bauschinger effect. However, past the aforementioned transition in strain hardening, the effect of intergranular stresses diminishes. The results demonstrate that the activation of hard, secondary slip modes causes the internal strains to develop more uniformly among the grains, thus reducing the intergranular stresses which cause the Bauschinger effect. Crystal plasticity modeling, which accounts for the initial paucity of independent slip modes and allows for the activation of complementary hard slip modes, reproduces these trends in the Bauschinger effect and provides additional evidence that the experimental observations have correctly identified the cause of the anomalous ductility.

Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent

PubMed Central

Nakane, Takanori; Hanashima, Shinya; Suzuki, Mamoru; Saiki, Haruka; Hayashi, Taichi; Kakinouchi, Keisuke; Sugiyama, Shigeru; Kawatake, Satoshi; Matsuoka, Shigeru; Matsumori, Nobuaki; Nango, Eriko; Kobayashi, Jun; Shimamura, Tatsuro; Kimura, Kanako; Mori, Chihiro; Kunishima, Naoki; Sugahara, Michihiro; Takakyu, Yoko; Inoue, Shigeyuki; Masuda, Tetsuya; Hosaka, Toshiaki; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Inoue, Tsuyoshi; Nureki, Osamu; Iwata, So; Murata, Michio; Mizohata, Eiichi

2016-01-01

The 3D structure determination of biological macromolecules by X-ray crystallography suffers from a phase problem: to perform Fourier transformation to calculate real space density maps, both intensities and phases of structure factors are necessary; however, measured diffraction patterns give only intensities. Although serial femtosecond crystallography (SFX) using X-ray free electron lasers (XFELs) has been steadily developed since 2009, experimental phasing still remains challenging. Here, using 7.0-keV (1.771 Å) X-ray pulses from the SPring-8 Angstrom Compact Free Electron Laser (SACLA), iodine single-wavelength anomalous diffraction (SAD), single isomorphous replacement (SIR), and single isomorphous replacement with anomalous scattering (SIRAS) phasing were performed in an SFX regime for a model membrane protein bacteriorhodopsin (bR). The crystals grown in bicelles were derivatized with an iodine-labeled detergent heavy-atom additive 13a (HAD13a), which contains the magic triangle, I3C head group with three iodine atoms. The alkyl tail was essential for binding of the detergent to the surface of bR. Strong anomalous and isomorphous difference signals from HAD13a enabled successful phasing using reflections up to 2.1-Å resolution from only 3,000 and 4,000 indexed images from native and derivative crystals, respectively. When more images were merged, structure solution was possible with data truncated at 3.3-Å resolution, which is the lowest resolution among the reported cases of SFX phasing. Moreover, preliminary SFX experiment showed that HAD13a successfully derivatized the G protein-coupled A2a adenosine receptor crystallized in lipidic cubic phases. These results pave the way for de novo structure determination of membrane proteins, which often diffract poorly, even with the brightest XFEL beams. PMID:27799539

Membrane protein structure determination by SAD, SIR, or SIRAS phasing in serial femtosecond crystallography using an iododetergent.

PubMed

Nakane, Takanori; Hanashima, Shinya; Suzuki, Mamoru; Saiki, Haruka; Hayashi, Taichi; Kakinouchi, Keisuke; Sugiyama, Shigeru; Kawatake, Satoshi; Matsuoka, Shigeru; Matsumori, Nobuaki; Nango, Eriko; Kobayashi, Jun; Shimamura, Tatsuro; Kimura, Kanako; Mori, Chihiro; Kunishima, Naoki; Sugahara, Michihiro; Takakyu, Yoko; Inoue, Shigeyuki; Masuda, Tetsuya; Hosaka, Toshiaki; Tono, Kensuke; Joti, Yasumasa; Kameshima, Takashi; Hatsui, Takaki; Yabashi, Makina; Inoue, Tsuyoshi; Nureki, Osamu; Iwata, So; Murata, Michio; Mizohata, Eiichi

2016-11-15

The 3D structure determination of biological macromolecules by X-ray crystallography suffers from a phase problem: to perform Fourier transformation to calculate real space density maps, both intensities and phases of structure factors are necessary; however, measured diffraction patterns give only intensities. Although serial femtosecond crystallography (SFX) using X-ray free electron lasers (XFELs) has been steadily developed since 2009, experimental phasing still remains challenging. Here, using 7.0-keV (1.771 Å) X-ray pulses from the SPring-8 Angstrom Compact Free Electron Laser (SACLA), iodine single-wavelength anomalous diffraction (SAD), single isomorphous replacement (SIR), and single isomorphous replacement with anomalous scattering (SIRAS) phasing were performed in an SFX regime for a model membrane protein bacteriorhodopsin (bR). The crystals grown in bicelles were derivatized with an iodine-labeled detergent heavy-atom additive 13a (HAD13a), which contains the magic triangle, I3C head group with three iodine atoms. The alkyl tail was essential for binding of the detergent to the surface of bR. Strong anomalous and isomorphous difference signals from HAD13a enabled successful phasing using reflections up to 2.1-Å resolution from only 3,000 and 4,000 indexed images from native and derivative crystals, respectively. When more images were merged, structure solution was possible with data truncated at 3.3-Å resolution, which is the lowest resolution among the reported cases of SFX phasing. Moreover, preliminary SFX experiment showed that HAD13a successfully derivatized the G protein-coupled A2a adenosine receptor crystallized in lipidic cubic phases. These results pave the way for de novo structure determination of membrane proteins, which often diffract poorly, even with the brightest XFEL beams.

Revisiting point FRAP to quantitatively characterize anomalous diffusion in live cells.

PubMed

Daddysman, Matthew K; Fecko, Christopher J

2013-02-07

Fluorescence recovery after photobleaching (FRAP) is widely used to interrogate diffusion and binding of proteins in live cells. Herein, we apply two-photon excited FRAP with a diffraction limited bleaching and observation volume to study anomalous diffusion of unconjugated green fluorescence protein (GFP) in vitro and in cells. Experiments performed on dilute solutions of GFP reveal that reversible fluorophore bleaching can be mistakenly interpreted as anomalous diffusion. We derive a reaction-diffusion FRAP model that includes reversible photobleaching, and demonstrate that it properly accounts for these photophysics. We then apply this model to investigate the diffusion of GFP in HeLa cells and polytene cells of Drosophila larval salivary glands. GFP exhibits anomalous diffusion in the cytoplasm of both cell types and in HeLa nuclei. Polytene nuclei contain optically resolvable chromosomes, permitting FRAP experiments that focus separately on chromosomal or interchrosomal regions. We find that GFP exhibits anomalous diffusion in chromosomal regions but diffuses normally in regions devoid of chromatin. This observation indicates that obstructed transport through chromatin and not crowding by macromolecules is a source of anomalous diffusion in polytene nuclei. This behavior is likely true in other cells, so it will be important to account for this type of transport physics and for reversible photobleaching to properly interpret future FRAP experiments on DNA-binding proteins.

Anomalous thermodynamics at the microscale.

PubMed

Celani, Antonio; Bo, Stefano; Eichhorn, Ralf; Aurell, Erik

2012-12-28

Particle motion at the microscale is an incessant tug-of-war between thermal fluctuations and applied forces on one side and the strong resistance exerted by fluid viscosity on the other. Friction is so strong that completely neglecting inertia--the overdamped approximation--gives an excellent effective description of the actual particle mechanics. In sharp contrast to this result, here we show that the overdamped approximation dramatically fails when thermodynamic quantities such as the entropy production in the environment are considered, in the presence of temperature gradients. In the limit of vanishingly small, yet finite, inertia, we find that the entropy production is dominated by a contribution that is anomalous, i.e., has no counterpart in the overdamped approximation. This phenomenon, which we call an entropic anomaly, is due to a symmetry breaking that occurs when moving to the small, finite inertia limit. Anomalous entropy production is traced back to futile phase-space cyclic trajectories displaying a fast downgradient sweep followed by a slow upgradient return to the original position.

Accurate Modeling of X-ray Extinction by Interstellar Grains

NASA Astrophysics Data System (ADS)

Hoffman, John; Draine, B. T.

2016-02-01

Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that scattering is insignificant and can be ignored. We show instead that scattering contributes significantly to the attenuation of X-rays for realistic dust grain size distributions and substantially modifies the spectrum near absorption edges of elements present in grains. The dust attenuation modules used in major X-ray spectral fitting programs do not take this into account. We show that the consequences of neglecting scattering on the determination of interstellar elemental abundances are modest; however, scattering (along with uncertainties in the grain size distribution) must be taken into account when near-edge extinction fine structure is used to infer dust mineralogy. We advertise the benefits and accuracy of anomalous diffraction theory for both X-ray halo analysis and near edge absorption studies. We present an open source Fortran suite, General Geometry Anomalous Diffraction Theory (GGADT), that calculates X-ray absorption, scattering, and differential scattering cross sections for grains of arbitrary geometry and composition.

Native sulfur/chlorine SAD phasing for serial femtosecond crystallography

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

Nakane, Takanori; Song, Changyong; POSTECH, Pohang 790-784

Sulfur SAD phasing facilitates the structure determination of diverse native proteins using femtosecond X-rays from free-electron lasers via serial femtosecond crystallography. Serial femtosecond crystallography (SFX) allows structures to be determined with minimal radiation damage. However, phasing native crystals in SFX is not very common. Here, the structure determination of native lysozyme from single-wavelength anomalous diffraction (SAD) by utilizing the anomalous signal of sulfur and chlorine at a wavelength of 1.77 Å is successfully demonstrated. This sulfur SAD method can be applied to a wide range of proteins, which will improve the determination of native crystal structures.

Long-Wavelength X-Ray Diffraction and Its Applications in Macromolecular Crystallography.

PubMed

Weiss, Manfred S

2017-01-01

For many years, diffraction experiments in macromolecular crystallography at X-ray wavelengths longer than that of Cu-K α (1.54 Å) have been largely underappreciated. Effects caused by increased X-ray absorption result in the fact that these experiments are more difficult than the standard diffraction experiments at short wavelengths. However, due to the also increased anomalous scattering of many biologically relevant atoms, important additional structural information can be obtained. This information, in turn, can be used for phase determination, for substructure identification, in molecular replacement approaches, as well as in structure refinement. This chapter reviews the possibilities and the difficulties associated with such experiments, and it provides a short description of two macromolecular crystallography synchrotron beam lines dedicated to long-wavelength X-ray diffraction experiments.

Research Associate | Center for Cancer Research

Cancer.gov

PROGRAM DESCRIPTION The Basic Science Program (BSP) pursues independent, multidisciplinary research in basic and applied molecular biology, immunology, retrovirology, cancer biology, and human genetics. Research efforts and support are an integral part of the Center for Cancer Research (CCR) at the Frederick National Laboratory for Cancer Research (FNLCR). KEY ROLES/RESPONSIBILITIES - Research Associate III Dr. Zbigniew Dauter is the head investigator of the Synchrotron Radiation Research Section (SRRS) of CCR’s Macromolecular Crystallography Laboratory. The Synchrotron Radiation Research Section is located at Argonne National Laboratory, Argonne, Illinois; this is the site of the largest U.S. synchrotron facility. The SRRS uses X-ray diffraction technique to solve crystal structures of various proteins and nucleic acids of biological and medical relevance. The section is also specializing in analyzing crystal structures at extremely high resolution and accuracy and in developing methods of effective diffraction data collection and in using weak anomalous dispersion effects to solve structures of macromolecules. The areas of expertise are: Structural and molecular biology Macromolecular crystallography Diffraction data collection Dr. Dauter requires research support in these areas, and the individual will engage in the purification and preparation of samples, crystallize proteins using various techniques, and derivatize them with heavy atoms/anomalous scatterers, and establish conditions for cryogenic freezing. Individual will also participate in diffraction data collection at the Advanced Photon Source. In addition, the candidate will perform spectroscopic and chromatographic analyses of protein and nucleic acid samples in the context of their purity, oligomeric state and photophysical properties.

Theoretical analyses of resonant frequency shift in anomalous dispersion enhanced resonant optical gyroscopes.

PubMed

Lin, Jian; Liu, Jiaming; Zhang, Hao; Li, Wenxiu; Zhao, Lu; Jin, Junjie; Huang, Anping; Zhang, Xiaofu; Xiao, Zhisong

2016-12-12

Rigorous expressions of resonant frequency shift (RFS) in anomalous dispersion enhanced resonant optical gyroscopes (ADEROGs) are deduced without making approximation, which provides a precise theoretical guidance to achieve ultra-sensitive ADEROGs. A refractive index related modification factor is introduced when considering special theory of relativity (STR). We demonstrate that the RFS will not be "infinitely large" by using critical anomalous dispersion (CAD) and negative modification does not exist, which make the mechanism of anomalous dispersion enhancement clear and coherent. Although step change of RFS will happen when the anomalous dispersion condition varies, the amplification of RFS is limited by attainable variation of refractive index in practice. Moreover, it is shown that the properties of anomalous dispersion will influence not only the amplification of RFS, but also the detection range of ADEROGs.

Spectral Softening in the X-Ray Afterglow of GRB 130925A as Predicted by the Dust Scattering Model

NASA Astrophysics Data System (ADS)

Zhao, Yi-Nan; Shao, Lang

2014-07-01

Gamma-ray bursts (GRBs) usually occur in a dense star-forming region with a massive circumburst medium. The small-angle scattering of intense prompt X-ray emission off the surrounding dust grains will have observable consequences and sometimes can dominate the X-ray afterglow. In most of the previous studies, only the Rayleigh-Gans (RG) approximation is employed for describing the scattering process, which works accurately for the typical size of grains (with radius of a <= 0.1 μm) in the diffuse interstellar medium. When the size of the grains may significantly increase, as in a more dense region where GRBs would occur, the RG approximation may not be valid enough for modeling detailed observational data. In order to study the temporal and spectral properties of the scattered X-ray emission more accurately with potentially larger dust grains, we provide a practical approach using the series expansions of anomalous diffraction (AD) approximation based on the complicated Mie theory. We apply our calculations to understand the puzzling X-ray afterglow of recently observed GRB 130925A that showed a significant spectral softening. We find that the X-ray scattering scenarios with either AD or RG approximation adopted could well reproduce both the temporal and spectral profile simultaneously. Given the plateau present in the early X-ray light curve, a typical distribution of smaller grains as in the interstellar medium would be suggested for GRB 130925A.

The approximation of anomalous magnetic field by array of magnetized rods

NASA Astrophysics Data System (ADS)

Denis, Byzov; Lev, Muravyev; Natalia, Fedorova

2017-07-01

The method for calculation the vertical component of an anomalous magnetic field from its absolute value is presented. Conversion is based on the approximation of magnetic induction module anomalies by the set of singular sources and the subsequent calculation for the vertical component of the field with the chosen distribution. The rods that are uniformly magnetized along their axis were used as a set of singular sources. Applicability analysis of different methods of nonlinear optimization for solving the given task was carried out. The algorithm is implemented using the parallel computing technology on the NVidia GPU. The approximation and calculation of vertical component is demonstrated for regional magnetic field of North Eurasia territories.

Study of the solid-state amorphization of (GaSb){sub 1-x}Ge{sub x} semiconductors by real-time neutron diffraction and electron microscopy

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

Fedotov, V. K., E-mail: fedotov@issp.ac.ru; Ponyatovsky, E. G.

2011-12-15

The spontaneous amorphization of high-pressure quenched phases of the GaSb-Ge system has been studied by neutron diffraction while slowly heating the phases at atmospheric pressure. The sequence of changes in the structural parameters of the initial crystalline phase and the final amorphous phase is established. The behavior of the phases and the correlation in the structural features of the phase transitions and anomalous thermal effects exhibit signs of the inhomogeneous model of solid-state amorphization.

Crystallization of the carboxy-terminal region of the bacteriophage T4 proximal long tail fibre protein gp34

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

Granell, Meritxell; Namura, Mikiyoshi; Alvira, Sara

2014-06-19

The crystallization of three C-terminal fragments of the bacteriophage T4 protein gp34 is reported. Diffraction data have been obtained for three native crystal forms and two selenomethionine derivatives, one of which contained high-quality anomalous signal.

Anomalous scaling of a passive scalar advected by the Navier-Stokes velocity field: two-loop approximation.

PubMed

Adzhemyan, L Ts; Antonov, N V; Honkonen, J; Kim, T L

2005-01-01

The field theoretic renormalization group and operator-product expansion are applied to the model of a passive scalar quantity advected by a non-Gaussian velocity field with finite correlation time. The velocity is governed by the Navier-Stokes equation, subject to an external random stirring force with the correlation function proportional to delta(t- t')k(4-d-2epsilon). It is shown that the scalar field is intermittent already for small epsilon, its structure functions display anomalous scaling behavior, and the corresponding exponents can be systematically calculated as series in epsilon. The practical calculation is accomplished to order epsilon2 (two-loop approximation), including anisotropic sectors. As for the well-known Kraichnan rapid-change model, the anomalous scaling results from the existence in the model of composite fields (operators) with negative scaling dimensions, identified with the anomalous exponents. Thus the mechanism of the origin of anomalous scaling appears similar for the Gaussian model with zero correlation time and the non-Gaussian model with finite correlation time. It should be emphasized that, in contrast to Gaussian velocity ensembles with finite correlation time, the model and the perturbation theory discussed here are manifestly Galilean covariant. The relevance of these results for real passive advection and comparison with the Gaussian models and experiments are briefly discussed.

H-localized mode in chains of hydrogen-bonded amide groups

NASA Astrophysics Data System (ADS)

Barthes, Mariette; Kellouai, Hassan; Page, Gabriel; Moret, Jacques; Johnson, Susanna W.; Eckert, Juergen

1993-09-01

New infrared measurements of the anomalous amide modes in acetanilide and its derivatives are presented. Preliminary results of structural data obtained by neutron diffraction at low temperature are also described. Besides the well-known anomalous amide-1 mode (1650 cm -1), it is shown that the NH out-of-plane bend (770 cm -1) and the “H-bond strain” (at about 105 cm -1) exhibit an anomalous increase of intensity proportional to the law exp(- T2/ Θ2), suggesting that the amide proton bears a significant electronic distribution as formerly observed for H - localized modes. Structural data, moreover, show that the thermal ellips of the amide proton has an increasing anisotropy at 15 K. Considering these new results, the theoretical model of a self-trapped “polaronic” state seems to be the most consistent with the whole set of observed anomalies in this family of crystals.

Orientation-adjusted anomalous insulator-metal transition in NdNiO3/LaMnO3 bilayers

NASA Astrophysics Data System (ADS)

Pan, S. Y.; Shi, L.; Zhao, J. Y.; Zhou, S. M.; Xu, X. M.

2018-04-01

NdNiO3/LaMnO3 (NNO/LMO) bilayers were epitaxially grown on SrTiO3 (STO) substrates with different orientations by the polymer-assisted deposition technique. A well crystallization quality of the bilayers is confirmed by X-ray diffraction. Two consecutive transitions, an anomalous insulator-metal transition at ˜100 K followed by the typical metal-insulator transition at ˜171 K, are observed in the (001)-oriented NNO/LMO/STO bilayer. The anomalous insulator-metal transition temperature increases to 142 K for the (111)-oriented NNO/LMO/STO bilayer. Meanwhile, the magnetic properties of the NNO/LMO bilayers show an obvious difference with [100] and [111] orientations. Considering the different strain directions and the related oxygen octahedral distortion/rotation, it is suggested that the magnetic changes and the low-temperature anomalous insulator-metal transition in the NNO/LMO bilayers are attributed to the strong interlayer exchange coupling and charge transfer adjusted by the substrate orientation, which can be an effective technique to tune the properties of transition-metal oxide films.

O Some Theoretical Studies and Applications of Light Scattering by Small Particles

NASA Astrophysics Data System (ADS)

Zhan, Jiyu

1992-01-01

A theoretical study of the interference structure of the Mie extinction cross section Q_{ rm ext} is presented. For real refractive indices m < 2.5 the dominant term of Q _{rm ext} has an x dependence of the form sin^2 ((m - 1)x), leading to the periodicity of Deltax = pi/(m - 1). At m > 2.5 the Q _{rm ext} curve does not have a simple periodic structure. Analytical expression for absorption and scattering coefficients of polydispersion of hexagonal plates, that are used to model fluffy snow flakes, are derived by the anomalous diffraction approximation (ADA). The results are within 12% accuracy when compared to the calculations of the superposition of dipoles method. A method for measuring the real part of the refractive indices of phytoplankton, bacteria or other particulate material suspended in seawater is developed based on the ADA. The accuracy in determining the real part of the refractive index is around 0.005.

Diel Variations in Optical Properties of Micromonas pusilla, a Prasinophyte

NASA Technical Reports Server (NTRS)

DuRand, Michele D.; Green, Rebecca E.; Sosik, Heidi M.; Olson, Robert J.

2001-01-01

A laboratory experiment was conducted on cultures of Micromonas pusilla, a marine prasinophyte, to investigate how cell growth and division affect the optical properties over the light:dark cycle. Measurements were made of cell size and concentration, attenuation and absorption coefficients, flow cytometric light scattering (in forward and side directions), chlorophyll and carbon content. Refractive index was calculated using the anomalous diffraction approximation Cells were about 1.5 micrometers in diameter and exhibited phased division, with the major division burst occurring during the night. Typical diel variations were observed, with cells increasing in size and light scattering during the day as they photosynthesize and decreasing at night upon division. The cells were in ultradian growth, with more than one division per day, at a light level of 120 Mu-mol photons m/sq/sec. Since these cells are similar in size to small phytoplankton that are typically abundant in field samples, these results can be used in the interpretation of diel variations in light scattering in natural populations of phytoplankton.

Anomalous expansion of the copper-apical-oxygen distance in superconducting cuprate bilayers

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

Zhou, Hua; Yacoby, Yizhak; Butko, Vladimir Y.

2010-08-27

We have introduced an improved x-ray phase-retrieval method with unprecedented speed of convergence and precision, and used it to determine with sub-Angstrom resolution the complete atomic structure of epitaxial La{sub 2-x}Sr{sub x}CuO{sub 4} ultrathin films. We focus on superconducting heterostructures built from constituent materials that are not superconducting in bulk samples. Single-phase metallic or superconducting films are also studied for comparison. The results show that this phase-retrieval diffraction method enables accurate measurement of structural modifications in near-surface layers, which may be critically important for elucidation of surface-sensitive experiments. Specifically we find that, while the copper-apical-oxygen distance remains approximately constant inmore » single-phase films, it shows a dramatic increase from the metallic-insulating interface of the bilayer towards the surface by as much as 0.45 {angstrom}. The apical-oxygen displacement is known to have a profound effect on the superconducting transition temperature.« less

Composition and work function relationship in Os–Ru–W ternary alloys

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

Swartzentruber, Phillip D.; Detisch, Michael J.; Balk, T. John, E-mail: john.balk@uky.edu

2015-03-15

Os–Ru thin films with varying concentrations of W were sputter deposited in order to investigate their structure–property relationships. The films were analyzed with x-ray diffraction to investigate their crystal structures, and a Kelvin probe to investigate their work functions. An Os–Ru–W film with ∼30 at. % W yielded a work function maximum of approximately 5.38 eV. These results align well with other studies that found work function minima from thermionic emission data on M-type cathodes with varying amounts of W in the coatings. Furthermore, the results are consistent with other work explaining energy-level alignment and charge transfer of molecules on metalmore » oxides. This may shed light on the mechanism behind the “anomalous effect” first reported by Zalm et al., whereby a high work function coating results in a low work function for emitting cathode surfaces. An important implication of this work is the potential for the Kelvin probe to evaluate the effectiveness of dispenser cathode coatings.« less

Analyzing signal attenuation in PFG anomalous diffusion via a non-Gaussian phase distribution approximation approach by fractional derivatives.

PubMed

Lin, Guoxing

2016-11-21

Anomalous diffusion exists widely in polymer and biological systems. Pulsed-field gradient (PFG) techniques have been increasingly used to study anomalous diffusion in nuclear magnetic resonance and magnetic resonance imaging. However, the interpretation of PFG anomalous diffusion is complicated. Moreover, the exact signal attenuation expression including the finite gradient pulse width effect has not been obtained based on fractional derivatives for PFG anomalous diffusion. In this paper, a new method, a Mainardi-Luchko-Pagnini (MLP) phase distribution approximation, is proposed to describe PFG fractional diffusion. MLP phase distribution is a non-Gaussian phase distribution. From the fractional derivative model, both the probability density function (PDF) of a spin in real space and the PDF of the spin's accumulating phase shift in virtual phase space are MLP distributions. The MLP phase distribution leads to a Mittag-Leffler function based PFG signal attenuation, which differs significantly from the exponential attenuation for normal diffusion and from the stretched exponential attenuation for fractional diffusion based on the fractal derivative model. A complete signal attenuation expression E α (-D f b α,β * ) including the finite gradient pulse width effect was obtained and it can handle all three types of PFG fractional diffusions. The result was also extended in a straightforward way to give a signal attenuation expression of fractional diffusion in PFG intramolecular multiple quantum coherence experiments, which has an n β dependence upon the order of coherence which is different from the familiar n 2 dependence in normal diffusion. The results obtained in this study are in agreement with the results from the literature. The results in this paper provide a set of new, convenient approximation formalisms to interpret complex PFG fractional diffusion experiments.

Synthesis, PtS-type structure, and anomalous mechanics of the Cd(CN)2 precursor Cd(NH3)2[Cd(CN)4].

PubMed

Coates, Chloe S; Makepeace, Joshua W; Seel, Andrew G; Baise, Mia; Slater, Ben; Goodwin, Andrew L

2018-05-15

We report the nonaqueous synthesis of Cd(CN)2 by oxidation of cadmium metal with Hg(CN)2 in liquid ammonia. The reaction proceeds via an intermediate of composition Cd(NH3)2[Cd(CN)4], which converts to Cd(CN)2 on prolonged heating. Powder X-ray diffraction measurements allow us to determine the crystal structure of the previously-unreported Cd(NH3)2[Cd(CN)4], which we find to adopt a twofold interpenetrating PtS topology. We discuss the effect of partial oxidation on the Cd/Hg composition of this intermediate, as well as its implications for the reconstructive nature of the deammination process. Variable-temperature X-ray diffraction measurements allow us to characterise the anisotropic negative thermal expansion (NTE) behaviour of Cd(NH3)2[Cd(CN)4] together with the effect of Cd/Hg substitution; ab initio density functional theory (DFT) calculations reveal a similarly anomalous mechanical response in the form of both negative linear compressibility (NLC) and negative Poisson's ratios.

Anomalous Thermal Expansion of HoCo0.5Cr0.5O3 Probed by X-ray Synchrotron Powder Diffraction.

PubMed

Hreb, Vasyl; Vasylechko, Leonid; Mykhalichko, Vitaliya; Prots, Yurii

2017-12-01

Mixed holmium cobaltite-chromite HoCo 0.5 Cr 0.5 O 3 with orthorhombic perovskite structure (structure type GdFeO 3 , space group Pbnm) was obtained by solid state reaction of corresponding oxides in air at 1373 K. Room- and high-temperature structural parameters were derived from high-resolution X-ray synchrotron powder diffraction data collected in situ in the temperature range of 300-1140 K. Analysis of the results obtained revealed anomalous thermal expansion of HoCo 0.5 Cr 0.5 O 3 , which is reflected in a sigmoidal temperature dependence of the unit cell parameters and in abnormal increase of the thermal expansion coefficients with a broad maxima near 900 K. Pronounced anomalies are also observed for interatomic distances and angles within Co/CrO 6 octahedra, tilt angles of octahedra and atomic displacement parameters. The observed anomalies are associated with the changes of spin state of Co 3+ ions and insulator-metal transition occurring in HoCo 0.5 Cr 0.5 O 3 .

ACCURATE MODELING OF X-RAY EXTINCTION BY INTERSTELLAR GRAINS

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

Hoffman, John; Draine, B. T., E-mail: jah5@astro.princeton.edu, E-mail: draine@astro.princeton.edu

Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that scattering is insignificant and can be ignored. We show instead that scattering contributes significantly to the attenuation of X-rays for realistic dust grain size distributions and substantially modifies the spectrum near absorption edges of elements present in grains. The dust attenuation modules used in major X-ray spectral fitting programs do not take this into account. We show that the consequences of neglecting scattering on the determination of interstellar elemental abundances are modest; however, scattering (along with uncertainties in the grain size distribution) must bemore » taken into account when near-edge extinction fine structure is used to infer dust mineralogy. We advertise the benefits and accuracy of anomalous diffraction theory for both X-ray halo analysis and near edge absorption studies. We present an open source Fortran suite, General Geometry Anomalous Diffraction Theory (GGADT), that calculates X-ray absorption, scattering, and differential scattering cross sections for grains of arbitrary geometry and composition.« less

Anomalous Thermal Expansion of HoCo0.5Cr0.5O3 Probed by X-ray Synchrotron Powder Diffraction

NASA Astrophysics Data System (ADS)

Hreb, Vasyl; Vasylechko, Leonid; Mykhalichko, Vitaliya; Prots, Yurii

2017-07-01

Mixed holmium cobaltite-chromite HoCo0.5Cr0.5O3 with orthorhombic perovskite structure (structure type GdFeO3, space group Pbnm) was obtained by solid state reaction of corresponding oxides in air at 1373 K. Room- and high-temperature structural parameters were derived from high-resolution X-ray synchrotron powder diffraction data collected in situ in the temperature range of 300-1140 K. Analysis of the results obtained revealed anomalous thermal expansion of HoCo0.5Cr0.5O3, which is reflected in a sigmoidal temperature dependence of the unit cell parameters and in abnormal increase of the thermal expansion coefficients with a broad maxima near 900 K. Pronounced anomalies are also observed for interatomic distances and angles within Co/CrO6 octahedra, tilt angles of octahedra and atomic displacement parameters. The observed anomalies are associated with the changes of spin state of Co3+ ions and insulator-metal transition occurring in HoCo0.5Cr0.5O3.

Six independent fucose-binding sites in the crystal structure of Aspergillus oryzae lectin

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

Makyio, Hisayoshi; Shimabukuro, Junpei; Suzuki, Tatsuya

The crystal structure of AOL (a fucose-specific lectin of Aspergillus oryzae) has been solved by SAD (single-wavelength anomalous diffraction) and MAD (multi-wavelength anomalous diffraction) phasing of seleno-fucosides. The overall structure is a six-bladed β-propeller similar to that of other fucose-specific lectins. The fucose moieties of the seleno-fucosides are located in six fucose-binding sites. Although the Arg and Glu/Gln residues bound to the fucose moiety are common to all fucose-binding sites, the amino-acid residues involved in fucose binding at each site are not identical. The varying peak heights of the seleniums in the electron density map suggest that each fucose-binding sitemore » has a different carbohydrate binding affinity. - Highlights: • The six-bladed β-propeller structure of AOL was solved by seleno-sugar phasing. • The mode of fucose binding is essentially conserved at all six binding sites. • The seleno-fucosides exhibit slightly different interactions and electron densities. • These findings suggest that the affinity for fucose is not identical at each site.« less

The structure study of thin semiconductor and dielectric films by diffraction of synchrotron radiation

NASA Astrophysics Data System (ADS)

Yurjev, G. S.; Fainer, N. I.; Maximovskiy, E. A.; Kosinova, M. L.; Sheromov, M. A.; Rumyantsev, Yu. M.

1998-02-01

The structure of semiconductor and dielectric thin (100-300 nm) films was studied by diffraction of synchrotron radiation. The diffraction experiments were performed at both the station "Anomalous scattering" of the storage ring synchrotron facility VEPP-3 and DRON-4 diffractometer. The structure of CdS thin films grown on fused silica, single Si(100) and InP(100) substrates was investigated. The structure of Cu 2S thin films grown on fused silica, single Si(100) substrates and CdS/Si(100)-heterostructure was studied. The structure study was performed on Si 3N 4 films grown on GaAs(100) substrates. The structure of thin BN layers grown on single Si(100) substrates was studied. It was established that structural parameters of above-mentioned thin films coincide on the parameters of JCPDS International Centre for Diffraction Data.

The High Resolution Powder Diffraction Beam Line at ESRF.

PubMed

Fitch, A N

2004-01-01

The optical design and performance of the high-resolution powder diffraction beam line BM16 at ESRF are discussed and illustrated. Some recent studies carried out on BM16 are described, including crystal structure solution and refinement, anomalous scattering, in situ measurements, residual strain in engineering components, investigation of microstructure, and grazing-incidence diffraction from surface layers. The beam line is built on a bending magnet, and operates in the energy range from 5 keV to 40 keV. After the move to an undulator source in 2002, it will benefit from an extented energy range up to 60 keV and increased flux and resolution. It is anticipated that enhancements to the data quality will be achieved, leading to the solution of larger crystal structures, and improvements in the accuracy of refined structures. The systematic exploitation of anisotropic thermal expansion will help reduce the effects of peak overlap in the analysis of powder diffraction data.

High resolution powder diffraction at HASYLAB

NASA Astrophysics Data System (ADS)

Wroblewski, Thomas; Ihringer, Jorg; Maichle, Josef

1988-04-01

HASYLAB's beamline F1 was modified for powder diffraction in a triple-axis geometry. The diffractometer consists of two independent circles for θ and 2θ motion on either side of the beam. The θ circle can be translated along its axis. This makes the instrument highly flexible for the installation of different attachments like a cryostat which was used for low temperature measurements on the new high Tc superconductors. Measurements on zeolites demonstrate the excellent resolution and signal-to-noise ratio. Novel measuring strategies concerning the use of multiple analyzers, the examination of phase transitions and anomalous dispersion are presented.

Absorption and scattering of light by nonspherical particles. [in atmosphere

NASA Technical Reports Server (NTRS)

Bohren, C. F.

1986-01-01

Using the example of the polarization of scattered light, it is shown that the scattering matrices for identical, randomly ordered particles and for spherical particles are unequal. The spherical assumptions of Mie theory are therefore inconsistent with the random shapes and sizes of atmospheric particulates. The implications for corrections made to extinction measurements of forward scattering light are discussed. Several analytical methods are examined as potential bases for developing more accurate models, including Rayleigh theory, Fraunhoffer Diffraction theory, anomalous diffraction theory, Rayleigh-Gans theory, the separation of variables technique, the Purcell-Pennypacker method, the T-matrix method, and finite difference calculations.

Anomalous subdiffusion in fluorescence photobleaching recovery: a Monte Carlo study.

PubMed Central

Saxton, M J

2001-01-01

Anomalous subdiffusion is hindered diffusion in which the mean-square displacement of a diffusing particle is proportional to some power of time less than one. Anomalous subdiffusion has been observed for a variety of lipids and proteins in the plasma membranes of a variety of cells. Fluorescence photobleaching recovery experiments with anomalous subdiffusion are simulated to see how to analyze the data. It is useful to fit the recovery curve with both the usual recovery equation and the anomalous one, and to judge the goodness of fit on log-log plots. The simulations show that the simplest approximate treatment of anomalous subdiffusion usually gives good results. Three models of anomalous subdiffusion are considered: obstruction, fractional Brownian motion, and the continuous-time random walk. The models differ significantly in their behavior at short times and in their noise level. For obstructed diffusion the approach to the percolation threshold is marked by a large increase in noise, a broadening of the distribution of diffusion coefficients and anomalous subdiffusion exponents, and the expected abrupt decrease in the mobile fraction. The extreme fluctuations in the recovery curves at and near the percolation threshold result from extreme fluctuations in the geometry of the percolation cluster. PMID:11566793

An effective inversion algorithm for retrieving bimodal aerosol particle size distribution from spectral extinction data

NASA Astrophysics Data System (ADS)

He, Zhenzong; Qi, Hong; Yao, Yuchen; Ruan, Liming

2014-12-01

The Ant Colony Optimization algorithm based on the probability density function (PDF-ACO) is applied to estimate the bimodal aerosol particle size distribution (PSD). The direct problem is solved by the modified Anomalous Diffraction Approximation (ADA, as an approximation for optically large and soft spheres, i.e., χ⪢1 and |m-1|⪡1) and the Beer-Lambert law. First, a popular bimodal aerosol PSD and three other bimodal PSDs are retrieved in the dependent model by the multi-wavelength extinction technique. All the results reveal that the PDF-ACO algorithm can be used as an effective technique to investigate the bimodal PSD. Then, the Johnson's SB (J-SB) function and the modified beta (M-β) function are employed as the general distribution function to retrieve the bimodal PSDs under the independent model. Finally, the J-SB and M-β functions are applied to recover actual measurement aerosol PSDs over Beijing and Shanghai obtained from the aerosol robotic network (AERONET). The numerical simulation and experimental results demonstrate that these two general functions, especially the J-SB function, can be used as a versatile distribution function to retrieve the bimodal aerosol PSD when no priori information about the PSD is available.

Competing magnetic ground states and their coupling to the crystal lattice in CuFe2Ge2

NASA Astrophysics Data System (ADS)

May, Andrew; Calder, Stuart; Parker, David; Sales, Brian; McGuire, Michael

CuFe2Ge2 has been identified as a system with competing magnetic ground states that are strongly coupled to the crystal lattice and easily manipulated by temperature or applied magnetic field. Powder neutron diffraction data reveal the emergence of antiferromagnetic (AFM) order near TN = 175 K, as well as a transition into an incommensurate AFM spin structure below approximately 125 K. Together with refined moments of approximately 1 Bohr magneton per iron, the incommensurate structure supports an itinerant picture of magnetism in CuFe2Ge2, which is consistent with theoretical calculations. Bulk magnetization measurements suggest that the spin structures are easily manipulated with an applied field, which further demonstrates the near-degeneracy of different magnetic configurations. Interestingly, the thermal expansion is found to be very anisotropic, and the c lattice parameter has anomalous temperature dependence near TN. These results show that the ground state of CuFe2Ge2 is easily manipulated by external forces, making it a potential parent compound for a rich phase diagram of emergent phenomena. Research supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division and Scientific User Facilities Division.

Anomalous cosmic ray oxygen gradients throughout the heliosphere

NASA Technical Reports Server (NTRS)

Cummings, A. C.; Mewaldt, R. A.; Blake, J. B.; Cummings, J. R.; Franz, M.; Hovestadt, D.; Klecker, B.; Mason, G. M.; Mazur, J. E.; Stone, E. C.

1995-01-01

We have used data from the Solar, Anomalous, and Magnetospheric Particle Explorer (SAMPEX), Ulysses, Voyager 1, Voyager 2, and Pioneer 10 spacecraft to determine the radial and latitudinal gradients of anomalous cosmic ray oxygen at 10 MeV/nuc during the last half of 1993. These five spacecraft cover radial distances from 1 AU (SAMPEX) to 58 AU (P10) and latitudes to 41 deg S (Ulysses) and 32 deg N (V1). We find that the radial gradient is a decreasing function of radial distance, approximately r(exp -n), with n = 1.7 +/- 0.7. The large-scale radial gradient between the inner and outer heliosphere is much smaller than it was during the last solar minimum period in approximately 1987. The latitudinal gradient is small and positive, 1.3 +/- 0.4 %/deg, as opposed to the large and negative latitudinal gradients found during 1987, but similar to the small positive latitudinal gradient measured during 1976 for anomalous cosmic ray helium. These observations confirm that effects of curvature and gradient drift in the large scale magnetic field of the Sun are important for establishing the three-dimensional intensity distributions of these particles in the heliosphere during periods of solar minimum conditions.

Experiences with making diffraction image data available: what metadata do we need to archive?

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

Kroon-Batenburg, Loes M. J., E-mail: l.m.j.kroon-batenburg@uu.nl; Helliwell, John R.; Utrecht University, Padualaan 8, 3584 CH Utrecht

A local raw ‘diffraction data images’ archive was made available and some data sets were retrieved and reprocessed, which led to analysis of the anomalous difference densities of two partially occupied Cl atoms in cisplatin as well as a re-evaluation of the resolution cutoff in these diffraction data. General questions on storing raw data are discussed. It is also demonstrated that often one needs unambiguous prior knowledge to read the (binary) detector format and the setup of goniometer geometries. Recently, the IUCr (International Union of Crystallography) initiated the formation of a Diffraction Data Deposition Working Group with the aim ofmore » developing standards for the representation of raw diffraction data associated with the publication of structural papers. Archiving of raw data serves several goals: to improve the record of science, to verify the reproducibility and to allow detailed checks of scientific data, safeguarding against fraud and to allow reanalysis with future improved techniques. A means of studying this issue is to submit exemplar publications with associated raw data and metadata. In a recent study of the binding of cisplatin and carboplatin to histidine in lysozyme crystals under several conditions, the possible effects of the equipment and X-ray diffraction data-processing software on the occupancies and B factors of the bound Pt compounds were compared. Initially, 35.3 GB of data were transferred from Manchester to Utrecht to be processed with EVAL. A detailed description and discussion of the availability of metadata was published in a paper that was linked to a local raw data archive at Utrecht University and also mirrored at the TARDIS raw diffraction data archive in Australia. By making these raw diffraction data sets available with the article, it is possible for the diffraction community to make their own evaluation. This led to one of the authors of XDS (K. Diederichs) to re-integrate the data from crystals that supposedly solely contained bound carboplatin, resulting in the analysis of partially occupied chlorine anomalous electron densities near the Pt-binding sites and the use of several criteria to more carefully assess the diffraction resolution limit. General arguments for archiving raw data, the possibilities of doing so and the requirement of resources are discussed. The problems associated with a partially unknown experimental setup, which preferably should be available as metadata, is discussed. Current thoughts on data compression are summarized, which could be a solution especially for pixel-device data sets with fine slicing that may otherwise present an unmanageable amount of data.« less

Complex space monofilar approximation of diffraction currents on a conducting half plane

NASA Technical Reports Server (NTRS)

Lindell, I. V.

1987-01-01

Simple approximation of diffraction surface currents on a conducting half plane, due to an incoming plane wave, is obtained with a line current (monofile) in complex space. When compared to an approximating current at the edge, the diffraction pattern is seen to improve by an order of magnitude for a minimal increase of computation effort. Thus, the inconvient Fresnel integral functions can be avoided for quick calculations of diffracted fields and the accuracy is good in other directions than along the half plane. The method can be applied to general problems involving planar metal edges.

Spectral softening in the X-RAY afterglow of GRB 130925A as predicted by the dust scattering model

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

Zhao, Yi-Nan; Shao, Lang, E-mail: lshao@hebtu.edu.cn

2014-07-01

Gamma-ray bursts (GRBs) usually occur in a dense star-forming region with a massive circumburst medium. The small-angle scattering of intense prompt X-ray emission off the surrounding dust grains will have observable consequences and sometimes can dominate the X-ray afterglow. In most of the previous studies, only the Rayleigh-Gans (RG) approximation is employed for describing the scattering process, which works accurately for the typical size of grains (with radius of a ≤ 0.1 μm) in the diffuse interstellar medium. When the size of the grains may significantly increase, as in a more dense region where GRBs would occur, the RG approximationmore » may not be valid enough for modeling detailed observational data. In order to study the temporal and spectral properties of the scattered X-ray emission more accurately with potentially larger dust grains, we provide a practical approach using the series expansions of anomalous diffraction (AD) approximation based on the complicated Mie theory. We apply our calculations to understand the puzzling X-ray afterglow of recently observed GRB 130925A that showed a significant spectral softening. We find that the X-ray scattering scenarios with either AD or RG approximation adopted could well reproduce both the temporal and spectral profile simultaneously. Given the plateau present in the early X-ray light curve, a typical distribution of smaller grains as in the interstellar medium would be suggested for GRB 130925A.« less

Anomalous refraction of a low divergence monochromatic light beam in a transparent slab.

PubMed

Lequime, Michel; Amra, Claude

2018-04-01

An exact formulation for the propagation of a monochromatic wave packet impinging on a transparent, homogeneous, isotropic, and parallel slab at oblique incidence is given. Approximate formulas are derived for low divergence light beams. These formulas show the presence of anomalous refraction phenomena at any slab thickness, including negative refraction and flat lensing effects, induced by reflection at the rear face.

Real-Time Observation of Order-Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites.

PubMed

Yang, Bin; Ming, Wenmei; Du, Mao-Hua; Keum, Jong K; Puretzky, Alexander A; Rouleau, Christopher M; Huang, Jinsong; Geohegan, David B; Wang, Xiaoping; Xiao, Kai

2018-05-01

A fundamental understanding of the interplay between the microscopic structure and macroscopic optoelectronic properties of organic-inorganic hybrid perovskite materials is essential to design new materials and improve device performance. However, how exactly the organic cations affect the structural phase transition and optoelectronic properties of the materials is not well understood. Here, real-time, in situ temperature-dependent neutron/X-ray diffraction and photoluminescence (PL) measurements reveal a transformation of the organic cation CH 3 NH 3 + from order to disorder with increasing temperature in CH 3 NH 3 PbBr 3 perovskites. The molecular-level order-to-disorder transformation of CH 3 NH 3 + not only leads to an anomalous increase in PL intensity, but also results in a multidomain to single-domain structural transition. This discovery establishes the important role that organic cation ordering has in dictating structural order and anomalous optoelectronic phenomenon in hybrid perovskites. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Anomalous anisotropic compression behavior of superconducting CrAs under high pressure

PubMed Central

Yu, Zhenhai; Wu, Wei; Hu, Qingyang; Zhao, Jinggeng; Li, Chunyu; Yang, Ke; Cheng, Jinguang; Luo, Jianlin; Wang, Lin; Mao, Ho-kwang

2015-01-01

CrAs was observed to possess the bulk superconductivity under high-pressure conditions. To understand the superconducting mechanism and explore the correlation between the structure and superconductivity, the high-pressure structural evolution of CrAs was investigated using the angle-dispersive X-ray diffraction (XRD) method. The structure of CrAs remains stable up to 1.8 GPa, whereas the lattice parameters exhibit anomalous compression behaviors. With increasing pressure, the lattice parameters a and c both demonstrate a nonmonotonic change, and the lattice parameter b undergoes a rapid contraction at ∼0.18−0.35 GPa, which suggests that a pressure-induced isostructural phase transition occurs in CrAs. Above the phase transition pressure, the axial compressibilities of CrAs present remarkable anisotropy. A schematic band model was used to address the anomalous compression behavior of CrAs. The present results shed light on the structural and related electronic responses to high pressure, which play a key role toward understanding the superconductivity of CrAs. PMID:26627230

Data-collection strategy for challenging native SAD phasing.

PubMed

Olieric, Vincent; Weinert, Tobias; Finke, Aaron D; Anders, Carolin; Li, Dianfan; Olieric, Natacha; Borca, Camelia N; Steinmetz, Michel O; Caffrey, Martin; Jinek, Martin; Wang, Meitian

2016-03-01

Recent improvements in data-collection strategies have pushed the limits of native SAD (single-wavelength anomalous diffraction) phasing, a method that uses the weak anomalous signal of light elements naturally present in macromolecules. These involve the merging of multiple data sets from either multiple crystals or from a single crystal collected in multiple orientations at a low X-ray dose. Both approaches yield data of high multiplicity while minimizing radiation damage and systematic error, thus ensuring accurate measurements of the anomalous differences. Here, the combined use of these two strategies is described to solve cases of native SAD phasing that were particular challenges: the integral membrane diacylglycerol kinase (DgkA) with a low Bijvoet ratio of 1% and the large 200 kDa complex of the CRISPR-associated endonuclease (Cas9) bound to guide RNA and target DNA crystallized in the low-symmetry space group C2. The optimal native SAD data-collection strategy based on systematic measurements performed on the 266 kDa multiprotein/multiligand tubulin complex is discussed.

Anomalous Thermodynamics at the Microscale

NASA Astrophysics Data System (ADS)

Celani, Antonio; Bo, Stefano; Eichhorn, Ralf; Aurell, Erik

2012-12-01

Particle motion at the microscale is an incessant tug-of-war between thermal fluctuations and applied forces on one side and the strong resistance exerted by fluid viscosity on the other. Friction is so strong that completely neglecting inertia—the overdamped approximation—gives an excellent effective description of the actual particle mechanics. In sharp contrast to this result, here we show that the overdamped approximation dramatically fails when thermodynamic quantities such as the entropy production in the environment are considered, in the presence of temperature gradients. In the limit of vanishingly small, yet finite, inertia, we find that the entropy production is dominated by a contribution that is anomalous, i.e., has no counterpart in the overdamped approximation. This phenomenon, which we call an entropic anomaly, is due to a symmetry breaking that occurs when moving to the small, finite inertia limit. Anomalous entropy production is traced back to futile phase-space cyclic trajectories displaying a fast downgradient sweep followed by a slow upgradient return to the original position.

Automatic protein structure solution from weak X-ray data

NASA Astrophysics Data System (ADS)

Skubák, Pavol; Pannu, Navraj S.

2013-11-01

Determining new protein structures from X-ray diffraction data at low resolution or with a weak anomalous signal is a difficult and often an impossible task. Here we propose a multivariate algorithm that simultaneously combines the structure determination steps. In tests on over 140 real data sets from the protein data bank, we show that this combined approach can automatically build models where current algorithms fail, including an anisotropically diffracting 3.88 Å RNA polymerase II data set. The method seamlessly automates the process, is ideal for non-specialists and provides a mathematical framework for successfully combining various sources of information in image processing.

Anomalous fluxes in the plateau regime for a weakly turbulent, magnetically confined plasma

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

Balescu, R.

1990-09-01

The anomalous particle and heat fluxes, together with the parallel electric current, are determined for a confined plasma in the plateau regime in the presence of weak electrostatic drift-wave turbulence. Proper account is taken of nonstationarity and of the finite ion Larmor radius (FLR). The quasineutrality of the drift-wave fluctuations imposes a consistency condition, by which the evaluation of the anomalous fluxes is closely related to the drift-wave dispersion equation. On the other hand, these fluxes are related to the thermodynamic forces via the poloidal fluxes. For the weak turbulence approximation considered here, a unified formulation of the anomalous transportmore » problem has been obtained, including all aspects of neoclassical theory. The complete set of transport coefficients is calculated and various relations between them are exhibited. It clearly appears, for instance, that the anomalous ion heat flux is a pure FLR effect that vanishes as the Larmor radius goes to zero. The Onsager symmetry is broken for anomalous transport. The Appendix is devoted to a general discussion of the concept of heat flux in turbulent plasmas.« less

Anomalous behavior of cristobalite in helium under high pressure

NASA Astrophysics Data System (ADS)

Sato, Tomoko; Takada, Hiroto; Yagi, Takehiko; Gotou, Hirotada; Okada, Taku; Wakabayashi, Daisuke; Funamori, Nobumasa

2013-01-01

We have investigated the high-pressure behavior of cristobalite in helium by powder X-ray diffraction. Cristobalite transformed to a new phase at about 8 GPa. This phase is supposed to have a molar volume of about 30 % larger than cristobalite, suggesting the dissolution of helium atoms in its interstitial voids. On further compression, the new phase transformed to a different phase which showed an X-ray diffraction pattern similar to cristobalite X-I at about 21 GPa. On the other hand, when the new phase was decompressed, it transformed to another new phase at about 7 GPa, which is also supposed to have a molar volume of about 25 % larger than cristobalite. On further decompression, the second new phase transformed to cristobalite II at about 2 GPa. In contrast to cristobalite, quartz did not show anomalous behavior in helium. The behavior of cristobalite in helium was also consistent with that in other mediums up to about 8 GPa, where the volume of cristobalite became close to that of quartz. These results suggest that dissolution of helium may be controlled not only by the density (amount of voids) but also by the network structure of SiO4 tetrahedra (topology of voids).

Improved crystal orientation and physical properties from single-shot XFEL stills

DOE PAGES

Sauter, Nicholas K.; Hattne, Johan; Brewster, Aaron S.; ...

2014-11-28

X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factors from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model themore » diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg's law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.« less

Improved crystal orientation and physical properties from single-shot XFEL stills

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

Sauter, Nicholas K.; Hattne, Johan; Brewster, Aaron S.

X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factors from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model themore » diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg's law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.« less

Hydrocode and Molecular Dynamics modelling of uniaxial shock wave experiments on Silicon

NASA Astrophysics Data System (ADS)

Stubley, Paul; McGonegle, David; Patel, Shamim; Suggit, Matthew; Wark, Justin; Higginbotham, Andrew; Comley, Andrew; Foster, John; Rothman, Steve; Eggert, Jon; Kalantar, Dan; Smith, Ray

2015-06-01

Recent experiments have provided further evidence that the response of silicon to shock compression has anomalous properties, not described by the usual two-wave elastic-plastic response. A recent experimental campaign on the Orion laser in particular has indicated a complex multi-wave response. While Molecular Dynamics (MD) simulations can offer a detailed insight into the response of crystals to uniaxial compression, they are extremely computationally expensive. For this reason, we are adapting a simple quasi-2D hydrodynamics code to capture phase change under uniaxial compression, and the intervening mixed phase region, keeping track of the stresses and strains in each of the phases. This strain information is of such importance because a large number of shock experiments use diffraction as a key diagnostic, and these diffraction patterns depend solely on the elastic strains in the sample. We present here a comparison of the new hydrodynamics code with MD simulations, and show that the simulated diffraction taken from the code agrees qualitatively with measured diffraction from our recent Orion campaign.

XFEL diffraction: Developing processing methods to optimize data quality

DOE PAGES

Sauter, Nicholas K.

2015-01-29

Serial crystallography, using either femtosecond X-ray pulses from free-electron laser sources or short synchrotron-radiation exposures, has the potential to reveal metalloprotein structural details while minimizing damage processes. However, deriving a self-consistent set of Bragg intensities from numerous still-crystal exposures remains a difficult problem, with optimal protocols likely to be quite different from those well established for rotation photography. Here several data processing issues unique to serial crystallography are examined. It is found that the limiting resolution differs for each shot, an effect that is likely to be due to both the sample heterogeneity and pulse-to-pulse variation in experimental conditions. Shotsmore » with lower resolution limits produce lower-quality models for predicting Bragg spot positions during the integration step. Also, still shots by their nature record only partial measurements of the Bragg intensity. An approximate model that corrects to the full-spot equivalent (with the simplifying assumption that the X-rays are monochromatic) brings the distribution of intensities closer to that expected from an ideal crystal, and improves the sharpness of anomalous difference Fourier peaks indicating metal positions.« less

Accurate measurement of volume and shape of resting and activated blood platelets from light scattering.

PubMed

Moskalensky, Alexander E; Yurkin, Maxim A; Konokhova, Anastasiya I; Strokotov, Dmitry I; Nekrasov, Vyacheslav M; Chernyshev, Andrei V; Tsvetovskaya, Galina A; Chikova, Elena D; Maltsev, Valeri P

2013-01-01

We introduce a novel approach for determination of volume and shape of individual blood platelets modeled as an oblate spheroid from angle-resolved light scattering with flow-cytometric technique. The light-scattering profiles (LSPs) of individual platelets were measured with the scanning flow cytometer and the platelet characteristics were determined from the solution of the inverse light-scattering problem using the precomputed database of theoretical LSPs. We revealed a phenomenon of parameter compensation, which is partly explained in the framework of anomalous diffraction approximation. To overcome this problem, additional a priori information on the platelet refractive index was used. It allowed us to determine the size of each platelet with subdiffraction precision and independent of the particular value of the platelet aspect ratio. The shape (spheroidal aspect ratio) distributions of platelets showed substantial differences between native and activated by 10 μM adenosine diphosphate samples. We expect that the new approach may find use in hematological analyzers for accurate measurement of platelet volume distribution and for determination of the platelet activation efficiency.

Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle

PubMed Central

Deane, Janet E.; Cordes, Frank S.; Roversi, Pietro; Johnson, Steven; Kenjale, Roma; Picking, William D.; Picking, Wendy L.; Lea, Susan M.; Blocker, Ariel

2006-01-01

A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiHCΔ5 and diffraction data were collected to 1.9 Å resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 Å, β = 96.5°. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 Å3 Da−1 for two molecules per asymmetric unit, corresponding to a solvent content of 33%. PMID:16511329

Expression, purification, crystallization and preliminary crystallographic analysis of MxiH, a subunit of the Shigella flexneri type III secretion system needle.

PubMed

Deane, Janet E; Cordes, Frank S; Roversi, Pietro; Johnson, Steven; Kenjale, Roma; Picking, William D; Picking, Wendy L; Lea, Susan M; Blocker, Ariel

2006-03-01

A monodisperse truncation mutant of MxiH, the subunit of the needle from the Shigella flexneri type III secretion system (TTSS), has been overexpressed and purified. Crystals were grown of native and selenomethionine-labelled MxiH(CDelta5) and diffraction data were collected to 1.9 A resolution. The crystals belong to space group C2, with unit-cell parameters a = 183.4, b = 28.1, c = 27.8 A, beta = 96.5 degrees. An anomalous difference Patterson map calculated with the data from the SeMet-labelled crystals revealed a single peak on the Harker section v = 0. Inspection of a uranyl derivative also revealed one peak in the isomorphous difference Patterson map on the Harker section v = 0. Analysis of the self-rotation function indicates the presence of a twofold non-crystallographic symmetry axis approximately along a. The calculated Matthews coefficient is 1.9 A3 Da(-1) for two molecules per asymmetric unit, corresponding to a solvent content of 33%.

Application of the LSQR algorithm in non-parametric estimation of aerosol size distribution

NASA Astrophysics Data System (ADS)

He, Zhenzong; Qi, Hong; Lew, Zhongyuan; Ruan, Liming; Tan, Heping; Luo, Kun

2016-05-01

Based on the Least Squares QR decomposition (LSQR) algorithm, the aerosol size distribution (ASD) is retrieved in non-parametric approach. The direct problem is solved by the Anomalous Diffraction Approximation (ADA) and the Lambert-Beer Law. An optimal wavelength selection method is developed to improve the retrieval accuracy of the ASD. The proposed optimal wavelength set is selected by the method which can make the measurement signals sensitive to wavelength and decrease the degree of the ill-condition of coefficient matrix of linear systems effectively to enhance the anti-interference ability of retrieval results. Two common kinds of monomodal and bimodal ASDs, log-normal (L-N) and Gamma distributions, are estimated, respectively. Numerical tests show that the LSQR algorithm can be successfully applied to retrieve the ASD with high stability in the presence of random noise and low susceptibility to the shape of distributions. Finally, the experimental measurement ASD over Harbin in China is recovered reasonably. All the results confirm that the LSQR algorithm combined with the optimal wavelength selection method is an effective and reliable technique in non-parametric estimation of ASD.

X-ray driven channeling acceleration in crystals and carbon nanotubes

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

Shin, Young-Min; Still, Dean A.; Shiltsev, Vladimir

2013-12-01

Acceleration of particles channeling in a crystal by means of diffracted x-rays via Bormann anomalous transmission was conceived for heavy ions and muons by Tajima and Cavenago [Phys. Rev. Lett. 59, 1440 (1987)], which potentially offers an appreciably high field gradient on the order of GV/cm. The theoretical model of the high gradient acceleration has been studied in two kinds of atomic structure, crystals and carbon nanotubes (CNTs), with analytic calculations and electromagnetic eigenmode simulations. A range of acceleration gradients and cutoffs of the x-ray power (the lowest power limit to overcome the Bremsstrahlung radiation losses) are characterized in termsmore » of the lattice constants, unit cell sizes, and photon energies. The parametric analysis indicates that the required x-ray power can be reduced to an order of megawatt by replacing crystals with CNTs. Eventually, the equivalent dielectric approximation of a multi-wall nanotube shows that 250–810 MeV muons can be synchronously coupled with x-rays of 0.65–1.32 keV in the accelerating structure.« less

The radiation from slots in truncated dielectric-covered surfaces

NASA Technical Reports Server (NTRS)

Hwang, Y. M.; Kouyoumjian, R. G.; Pathak, P. H.

1974-01-01

A theoretical approach based on the geometrical theory of diffraction is used to study the electromagnetic radiation from a narrow slot in a dielectric-covered perfectly-conducting surface terminated at an edge. The total far-zone field is composed of a geometrical optics field and a diffracted field. The geometrical optics field is the direct radiation from the slot to the field point. The slot also generates surface waves which are incident at the termination of the dielectric cover, where singly-diffracted rays and reflected surface waves are excited. The diffraction and reflection coefficients are obtained from the canonical problem of the diffraction of a surface wave by a right-angle wedge where the dielectric-covered surface is approximated by an impedance surface. This approximation is satisfactory for a very thin cover; however, the radiation from its vertical and faces cannot be neglected in treating the thicker dielectric cover. This is taken into account by using a Kirchhoff-type approximation, which contributes a second term to the diffraction coefficient previously obtained. The contributions from the geometrical optics field, the singly-diffracted rays and all significant multiply-diffracted rays are summed to give the total radiation. Calculated and measured patterns are found to be in good agreement.

Anomalous Origin of the Left Coronary Artery from the Right Sinus of Valsalva and Sever Mitral Stenosis

PubMed Central

Abdi, Ahmadnoor; Hashemi Fard, Omid

2011-01-01

Congenital coronary anomalies are presented in approximately1% of patient referred for cardiac catheterization. Among the congenital coronary anomalies, a separated anomalous origin of all the coronary arteries from the right sinus of valsalva is very uncommon. We report a rare occurance of simultaneous occurence of mitral stenosis with ectopic origin of left main stem coronary artery from right sinus of Valsalva. PMID:22577434

Thermal expansion of monogermanides of 3d-metals

NASA Astrophysics Data System (ADS)

Valkovskiy, G. A.; Altynbaev, E. V.; Kuchugura, M. D.; Yashina, E. G.; Sukhanov, A. S.; Dyadkin, V. A.; Tsvyashchenko, A. V.; Sidorov, V. A.; Fomicheva, L. N.; Bykova, E.; Ovsyannikov, S. V.; Chernyshov, D. Yu; Grigoriev, S. V.

2016-09-01

Temperature dependent powder and single-crystal synchrotron diffraction, specific heat, magnetic susceptibility and small-angle neutron scattering experiments have revealed an anomalous response of MnGe. The anomaly becomes smeared out with decreasing Mn content in Mn1-x Co x Ge and Mn1-x Fe x Ge solid solutions. Mn spin state instability is discussed as a possible candidate for the observed effects.

Structural controls on anomalous transport in fractured porous rock

NASA Astrophysics Data System (ADS)

Edery, Yaniv; Geiger, Sebastian; Berkowitz, Brian

2016-07-01

Anomalous transport is ubiquitous in a wide range of disordered systems, notably in fractured porous formations. We quantitatively identify the structural controls on anomalous tracer transport in a model of a real fractured geological formation that was mapped in an outcrop. The transport, determined by a continuum scale mathematical model, is characterized by breakthrough curves (BTCs) that document anomalous (or "non-Fickian") transport, which is accounted for by a power law distribution of local transition times ψ>(t>) within the framework of a continuous time random walk (CTRW). We show that the determination of ψ>(t>) is related to fractures aligned approximately with the macroscopic direction of flow. We establish the dominant role of fracture alignment and assess the statistics of these fractures by determining a concentration-visitation weighted residence time histogram. We then convert the histogram to a probability density function (pdf) that coincides with the CTRW ψ>(t>) and hence anomalous transport. We show that the permeability of the geological formation hosting the fracture network has a limited effect on the anomalous nature of the transport; rather, it is the fractures transverse to the flow direction that play the major role in forming the long BTC tail associated with anomalous transport. This is a remarkable result, given the complexity of the flow field statistics as captured by concentration transitions.

The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

PubMed

Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

2015-11-01

Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

The Conformal Template and New Perspectives for Quantum Chromodynamics

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

Brodsky, Stanley J.; /SLAC

2007-03-06

Conformal symmetry provides a systematic approximation to QCD in both its perturbative and nonperturbative domains. One can use the AdS/CFT correspondence between Anti-de Sitter space and conformal gauge theories to obtain an analytically tractable approximation to QCD in the regime where the QCD coupling is large and constant. For example, there is an exact correspondence between the fifth-dimensional coordinate of AdS space and a specific impact variable which measures the separation of the quark constituents within the hadron in ordinary space-time. This connection allows one to compute the analytic form of the frame-independent light-front wavefunctions of mesons and baryons, themore » fundamental entities which encode hadron properties and allow the computation of exclusive scattering amplitudes. One can also use conformal symmetry as a template for perturbative QCD predictions where the effects of the nonzero beta function can be systematically included in the scale of the QCD coupling. This leads to fixing of the renormalization scale and commensurate scale relations which relate observables without scale or scheme ambiguity. The results are consistent with the renormalization group and the analytic connection of QCD to Abelian theory at N{sub C} {yields} 0. I also discuss a number of novel phenomenological features of QCD. Initial- and .nal-state interactions from gluon-exchange, normally neglected in the parton model, have a profound effect in QCD hard-scattering reactions, leading to leading-twist single-spin asymmetries, diffractive deep inelastic scattering, di.ractive hard hadronic reactions, the breakdown of the Lam Tung relation in Drell-Yan reactions, and nuclear shadowing and non-universal antishadowing--leading-twist physics not incorporated in the light-front wavefunctions of the target computed in isolation. I also discuss tests of hidden color in nuclear wavefunctions, the use of diffraction to materialize the Fock states of a hadronic projectile and test QCD color transparency, nonperturbative antisymmetric sea quark distributions, anomalous heavy quark e.ects, and the unexpected effects of direct higher-twist processes.« less

Origin of the Anomalous Color of Egyptian and Han Blue Historical Pigments: Going beyond the Complex Approximation in Ligand Field Theory

ERIC Educational Resources Information Center

García-Fernandez, Pablo; Moreno, Miguel; Aramburu, José Antonio

2016-01-01

The complex approximation is widely used in the framework of the Ligand Field Theory for explaining the optical properties of crystalline coordination compounds. Here, we show that there are essential features of these systems that cannot be understood with the usual approximation that only considers an isolated complex at the correct equilibrium…

Low-dimensional ordering and fluctuations in methanol-{beta}-hydroquinone clathrate studied by x-ray and neutron diffraction

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

Rheinstaedter, Maikel C.; Enderle, Mechthild; Kloepperpieper, Axel

2005-01-01

Methanol-{beta}-hydroquinone clathrate has been established as a model system for dielectric ordering and fluctuations and is conceptually close to magnetic spin systems. In x-ray and neutron diffraction experiments, we investigated the ordered structure, the one-dimensional (1D) and the three-dimensional critical scattering in the paraelectric phase, and the temperature dependence of the lattice constants. Our results can be explained by microscopic models of the methanol pseudospin in the hydroquinone cage network, in consistency with previous dielectric investigations. A coupling of the 1D fluctuations to local strains leads to an anomalous temperature dependence of the 1D lattice parameter in the paraelectric regime.

Anomalous momentum and energy transfer rates for electrostatic ion-cyclotron turbulence in downward auroral-current regions of the Earth's magnetosphere. III

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

Jasperse, John R.; Basu, Bamandas; Lund, Eric J.

2010-06-15

Recently, a new multimoment fluid theory was developed for inhomogeneous, nonuniformly magnetized plasma in the guiding-center and gyrotropic approximation that includes the effect of electrostatic, turbulent, wave-particle interactions (see Jasperse et al. [Phys. Plasmas 13, 072903 (2006); ibid.13, 112902 (2006)]). In the present paper, which is intended as a sequel, it is concluded from FAST satellite data that the electrostatic ion-cyclotron turbulence that appears is due to the operation of an electron, bump-on-tail-driven ion-cyclotron instability for downward currents in the long-range potential region of the Earth's magnetosphere. Approximate closed-form expressions for the anomalous momentum and energy transfer rates for themore » ion-cyclotron turbulence are obtained. The turbulent, inhomogeneous, nonuniformly magnetized, multimoment fluid theory given above, in the limit of a turbulent, homogeneous, uniformly magnetized, quasisteady plasma, yields the well-known formula for the anomalous resistivity given by Gary and Paul [Phys. Rev. Lett. 26, 1097 (1971)] and Tange and Ichimaru [J. Phys. Soc. Jpn. 36, 1437 (1974)].« less

Structure of the CFA/III major pilin subunit CofA from human enterotoxigenic Escherichia coli determined at 0.90 Å resolution by sulfur-SAD phasing.

PubMed

Fukakusa, Shunsuke; Kawahara, Kazuki; Nakamura, Shota; Iwashita, Takaki; Baba, Seiki; Nishimura, Mitsuhiro; Kobayashi, Yuji; Honda, Takeshi; Iida, Tetsuya; Taniguchi, Tooru; Ohkubo, Tadayasu

2012-10-01

CofA, a major pilin subunit of colonization factor antigen III (CFA/III), forms pili that mediate small-intestinal colonization by enterotoxigenic Escherichia coli (ETEC). In this study, the crystal structure of an N-terminally truncated version of CofA was determined by single-wavelength anomalous diffraction (SAD) phasing using five sulfurs in the protein. Given the counterbalance between anomalous signal strength and the undesired X-ray absorption of the solvent, diffraction data were collected at 1.5 Å resolution using synchrotron radiation. These data were sufficient to elucidate the sulfur substructure at 1.38 Å resolution. The low solvent content (29%) of the crystal necessitated that density modification be performed with an additional 0.9 Å resolution data set to reduce the phase error caused by the small sulfur anomalous signal. The CofA structure showed the αβ-fold typical of type IVb pilins and showed high structural homology to that of TcpA for toxin-coregulated pili of Vibrio cholerae, including spatial distribution of key residues critical for pilin self-assembly. A pilus-filament model of CofA was built by computational docking and molecular-dynamics simulation using the previously reported filament model of TcpA as a structural template. This model revealed that the CofA filament surface was highly negatively charged and that a 23-residue-long loop between the α1 and α2 helices filled the gap between the pilin subunits. These characteristics could provide a unique binding epitope for the CFA/III pili of ETEC compared with other type IVb pili.

Profilometric characterization of DOEs with continuous microrelief

NASA Astrophysics Data System (ADS)

Korolkov, V. P.; Ostapenko, S. V.; Shimansky, R. V.

2008-09-01

Methodology of local characterization of continuous-relief diffractive optical elements has been discussed. The local profile depth can be evaluated using "approximated depth" defined without taking a profile near diffractive zone boundaries into account. Several methods to estimate the approximated depth have been offered.

High-pressure structural parameters and equation of state of osmium to 207 GPa

DOE PAGES

Perreault, Christopher S.; Velisavljevic, Nenad; Vohra, Yogesh K.; ...

2017-09-08

We studied the most incompressible transition metal osmium (Os) under high pressure. There is significant interest in Os because of the structural anomalies attributed to topological transitions in the Fermi surface for valence electrons in the hexagonal close-packed phase. We report on measurements of structural parameters and equation of state on Os metal to a pressure of 207 GPa at ambient temperature using platinum as a pressure standard. We also obtained angle-dispersive X-ray diffraction data at a synchrotron source with closely spaced pressure intervals to observe any discontinuities or anomalies in the axial c/a ratio at high pressures. Rietveld refinementsmore » of X-ray diffraction data show a slowly varying axial ratio (c/a) with a broad minimum at 75 GPa. Our data do not provide any evidence of anomalous behavior in the c/a ratio in Os at 25 or 150 GPa as have been reported in previous studies. These experimental results are in agreement with theoretical calculations that do not predict any anomalous behavior in c/a ratio in Os under extreme conditions. We present an equation of state for Os to 207 GPa (V/V 0 = 0.761) at ambient temperature and compare our results with the previously published data.« less

High-pressure structural parameters and equation of state of osmium to 207 GPa

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

Perreault, Christopher S.; Velisavljevic, Nenad; Vohra, Yogesh K.

We studied the most incompressible transition metal osmium (Os) under high pressure. There is significant interest in Os because of the structural anomalies attributed to topological transitions in the Fermi surface for valence electrons in the hexagonal close-packed phase. We report on measurements of structural parameters and equation of state on Os metal to a pressure of 207 GPa at ambient temperature using platinum as a pressure standard. We also obtained angle-dispersive X-ray diffraction data at a synchrotron source with closely spaced pressure intervals to observe any discontinuities or anomalies in the axial c/a ratio at high pressures. Rietveld refinementsmore » of X-ray diffraction data show a slowly varying axial ratio (c/a) with a broad minimum at 75 GPa. Our data do not provide any evidence of anomalous behavior in the c/a ratio in Os at 25 or 150 GPa as have been reported in previous studies. These experimental results are in agreement with theoretical calculations that do not predict any anomalous behavior in c/a ratio in Os under extreme conditions. We present an equation of state for Os to 207 GPa (V/V 0 = 0.761) at ambient temperature and compare our results with the previously published data.« less

Improved crystal orientation and physical properties from single-shot XFEL stills

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

Sauter, Nicholas K., E-mail: nksauter@lbl.gov; Hattne, Johan; Brewster, Aaron S.

X-ray free-electron laser crystallography relies on the collection of still-shot diffraction patterns. New methods are developed for optimal modeling of the crystals’ orientations and mosaic block properties. X-ray diffraction patterns from still crystals are inherently difficult to process because the crystal orientation is not uniquely determined by measuring the Bragg spot positions. Only one of the three rotational degrees of freedom is directly coupled to spot positions; the other two rotations move Bragg spots in and out of the reflecting condition but do not change the direction of the diffracted rays. This hinders the ability to recover accurate structure factorsmore » from experiments that are dependent on single-shot exposures, such as femtosecond diffract-and-destroy protocols at X-ray free-electron lasers (XFELs). Here, additional methods are introduced to optimally model the diffraction. The best orientation is obtained by requiring, for the brightest observed spots, that each reciprocal-lattice point be placed into the exact reflecting condition implied by Bragg’s law with a minimal rotation. This approach reduces the experimental uncertainties in noisy XFEL data, improving the crystallographic R factors and sharpening anomalous differences that are near the level of the noise.« less

Expression, purification, crystallization and preliminary crystallographic study of isolated modules of the mouse coactivator-associated arginine methyltransferase 1

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

Troffer-Charlier, Nathalie; Cura, Vincent; Hassenboehler, Pierre

2007-04-01

Isolated modules of mouse coactivator-associated arginine methyltransferase 1 encompassing the protein arginine N-methyltransferase catalytic domain have been overexpressed, purified and crystallized. X-ray diffraction data have been collected and have enabled determination of the structures by multiple isomorphous replacement using anomalous scattering. Coactivator-associated arginine methyltransferase 1 (CARM1) plays a crucial role in gene expression as a coactivator of several nuclear hormone receptors and also of non-nuclear receptor systems. Its recruitment by the transcriptional machinery induces protein methylation, leading to chromatin remodelling and gene activation. CARM1{sub 28–507} and two structural states of CARM1{sub 140–480} were expressed, purified and crystallized. Crystals of CARM1{submore » 28–507} belong to space group P6{sub 2}22, with unit-cell parameters a = b = 136.0, c = 125.3 Å; they diffract to beyond 2.5 Å resolution using synchrotron radiation and contain one monomer in the asymmetric unit. The structure of CARM1{sub 28–507} was solved by multiple isomorphous replacement and anomalous scattering methods. Crystals of apo CARM1{sub 140–480} belong to space group I222, with unit-cell parameters a = 74.6, b = 99.0, c = 207.4 Å; they diffract to beyond 2.7 Å resolution and contain two monomers in the asymmetric unit. Crystals of CARM1{sub 140–480} in complex with S-adenosyl-l-homocysteine belong to space P2{sub 1}2{sub 1}2, with unit-cell parameters a = 74.6, b = 98.65, c = 206.08 Å; they diffract to beyond 2.6 Å resolution and contain four monomers in the asymmetric unit. The structures of apo and holo CARM1{sub 140–480} were solved by molecular-replacement techniques from the structure of CARM1{sub 28–507}.« less

Influence of anisotropy on anomalous scaling of a passive scalar advected by the Navier-Stokes velocity field.

PubMed

Jurcisinová, E; Jurcisin, M; Remecký, R

2009-10-01

The influence of weak uniaxial small-scale anisotropy on the stability of the scaling regime and on the anomalous scaling of the single-time structure functions of a passive scalar advected by the velocity field governed by the stochastic Navier-Stokes equation is investigated by the field theoretic renormalization group and operator-product expansion within one-loop approximation of a perturbation theory. The explicit analytical expressions for coordinates of the corresponding fixed point of the renormalization-group equations as functions of anisotropy parameters are found, the stability of the three-dimensional Kolmogorov-like scaling regime is demonstrated, and the dependence of the borderline dimension d(c) is an element of (2,3] between stable and unstable scaling regimes is found as a function of the anisotropy parameters. The dependence of the turbulent Prandtl number on the anisotropy parameters is also briefly discussed. The influence of weak small-scale anisotropy on the anomalous scaling of the structure functions of a passive scalar field is studied by the operator-product expansion and their explicit dependence on the anisotropy parameters is present. It is shown that the anomalous dimensions of the structure functions, which are the same (universal) for the Kraichnan model, for the model with finite time correlations of the velocity field, and for the model with the advection by the velocity field driven by the stochastic Navier-Stokes equation in the isotropic case, can be distinguished by the assumption of the presence of the small-scale anisotropy in the systems even within one-loop approximation. The corresponding comparison of the anisotropic anomalous dimensions for the present model with that obtained within the Kraichnan rapid-change model is done.

Coded diffraction system in X-ray crystallography using a boolean phase coded aperture approximation

NASA Astrophysics Data System (ADS)

Pinilla, Samuel; Poveda, Juan; Arguello, Henry

2018-03-01

Phase retrieval is a problem present in many applications such as optics, astronomical imaging, computational biology and X-ray crystallography. Recent work has shown that the phase can be better recovered when the acquisition architecture includes a coded aperture, which modulates the signal before diffraction, such that the underlying signal is recovered from coded diffraction patterns. Moreover, this type of modulation effect, before the diffraction operation, can be obtained using a phase coded aperture, just after the sample under study. However, a practical implementation of a phase coded aperture in an X-ray application is not feasible, because it is computationally modeled as a matrix with complex entries which requires changing the phase of the diffracted beams. In fact, changing the phase implies finding a material that allows to deviate the direction of an X-ray beam, which can considerably increase the implementation costs. Hence, this paper describes a low cost coded X-ray diffraction system based on block-unblock coded apertures that enables phase reconstruction. The proposed system approximates the phase coded aperture with a block-unblock coded aperture by using the detour-phase method. Moreover, the SAXS/WAXS X-ray crystallography software was used to simulate the diffraction patterns of a real crystal structure called Rhombic Dodecahedron. Additionally, several simulations were carried out to analyze the performance of block-unblock approximations in recovering the phase, using the simulated diffraction patterns. Furthermore, the quality of the reconstructions was measured in terms of the Peak Signal to Noise Ratio (PSNR). Results show that the performance of the block-unblock phase coded apertures approximation decreases at most 12.5% compared with the phase coded apertures. Moreover, the quality of the reconstructions using the boolean approximations is up to 2.5 dB of PSNR less with respect to the phase coded aperture reconstructions.

An Accurate Analytic Approximation for Light Scattering by Non-absorbing Spherical Aerosol Particles

NASA Astrophysics Data System (ADS)

Lewis, E. R.

2017-12-01

The scattering of light by particles in the atmosphere is a ubiquitous and important phenomenon, with applications to numerous fields of science and technology. The problem of scattering of electromagnetic radiation by a uniform spherical particle can be solved by the method of Mie and Debye as a series of terms depending on the size parameter, x=2πr/λ, and the complex index of refraction, m. However, this solution does not provide insight into the dependence of the scattering on the radius of the particle, the wavelength, or the index of refraction, or how the scattering varies with relative humidity. Van de Hulst demonstrated that the scattering efficiency (the scattering cross section divided by the geometric cross section) of a non-absorbing sphere, over a wide range of particle sizes of atmospheric importance, depends not on x and m separately, but on the quantity 2x(m-1); this is the basis for the anomalous diffraction approximation. Here an analytic approximation for the scattering efficiency of a non-absorbing spherical particle is presented in terms of this new quantity that is accurate over a wide range of particle sizes of atmospheric importance and which readily displays the dependences of the scattering efficiency on particle radius, index of refraction, and wavelength. For an aerosol for which the particle size distribution is parameterized as a gamma function, this approximation also yields analytical results for the scattering coefficient and for the Ångström exponent, with the dependences of scattering properties on wavelength and index of refraction clearly displayed. This approximation provides insight into the dependence of light scattering properties on factors such as relative humidity, readily enables conversion of scattering from one index of refraction to another, and demonstrates the conditions under which the aerosol index (the product of the aerosol optical depth and the Ångström exponent) is a useful proxy for the number of cloud condensation nuclei.

The time-fractional radiative transport equation—Continuous-time random walk, diffusion approximation, and Legendre-polynomial expansion

NASA Astrophysics Data System (ADS)

Machida, Manabu

2017-01-01

We consider the radiative transport equation in which the time derivative is replaced by the Caputo derivative. Such fractional-order derivatives are related to anomalous transport and anomalous diffusion. In this paper we describe how the time-fractional radiative transport equation is obtained from continuous-time random walk and see how the equation is related to the time-fractional diffusion equation in the asymptotic limit. Then we solve the equation with Legendre-polynomial expansion.

Exactly solvable relativistic model with the anomalous interaction

NASA Astrophysics Data System (ADS)

Ferraro, Elena; Messina, Antonino; Nikitin, A. G.

2010-04-01

A special class of Dirac-Pauli equations with time-like vector potentials of an external field is investigated. An exactly solvable relativistic model describing the anomalous interaction of a neutral Dirac fermion with a cylindrically symmetric external electromagnetic field is presented. The related external field is a superposition of the electric field generated by a charged infinite filament and the magnetic field generated by a straight line current. In the nonrelativistic approximation the considered model is reduced to the integrable Pron’ko-Stroganov model.

The Anomalous Change in the QBO in 2015-2016

NASA Technical Reports Server (NTRS)

Newman, P. A.; Coy, L.; Lait, L. R.

2016-01-01

The quasi-biennial oscillation (QBO) is a tropical lower stratospheric, downward propagating zonal wind variation, with an average period of approximately 28 months. The QBO has been constantly documented since 1953. Here we describe the evolution of the QBO during the Northern Hemisphere winter of 2015-16 using radiosonde observations and meteorological reanalyses. Normally, the QBO would show a steady downward propagation of the westerly phase. In 2015-16, there was an anomalous upward displacement of this westerly phase from approximately30 hPa to 15 hPa. These westerlies impinge on, or “cut-off” the normal downward propagation of the easterly phase. In addition, easterly winds develop at 40 hPa. Comparisons to tropical wind statistics for the 1953-present record demonstrate that this 2015-16 QBO disruption is unprecedented.

Surface charge conductivity of a topological insulator in a magnetic field: The effect of hexagonal warping

NASA Astrophysics Data System (ADS)

Akzyanov, R. S.; Rakhmanov, A. L.

2018-02-01

We investigate the influence of hexagonal warping on the transport properties of topological insulators. We study the charge conductivity within Kubo formalism in the first Born approximation using low-energy expansion of the Hamiltonian near the Dirac point. The effects of disorder, magnetic field, and chemical-potential value are analyzed in detail. We find that the presence of hexagonal warping significantly affects the conductivity of the topological insulator. In particular, it gives rise to the growth of the longitudinal conductivity with the increase of the disorder and anisotropic anomalous in-plane magnetoresistance. Hexagonal warping also affects the quantum anomalous Hall effect and anomalous out-of-plane magnetoresistance. The obtained results are consistent with the experimental data.

Overcoming a hemihedral twinning problem in tetrahydrofolate-dependent O -demethylase crystals by the microseeding method

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

Harada, Ayaka; Sato, Yukari; Kamimura, Naofumi

2016-11-30

A tetrahydrofolate-dependentO-demethylase, LigM, from Sphingobiumsp. SYK-6 was crystallized by the hanging-drop vapour-diffusion method. However, the obtained P3 121 orP3 221 crystals, which diffracted to 2.5–3.3 Å resolution, were hemihedrally twinned. To overcome the twinning problem, microseeding using P3 121/P3 2 21 crystals as microseeds was performed with optimization of the reservoir conditions. As a result, another crystal form was obtained. The newly obtained crystal diffracted to 2.5–3.0 Å resolution and belonged to space group P2 12 12, with unit-cell parametersa= 102.0,b= 117.3,c = 128.1 Å. The P2 12 12 crystals diffracted to better than 2.0 Å resolution after optimizing themore » cryoconditions. Phasing using the single anomalous diffraction method was successful at 3.0 Å resolution with a Pt-derivative crystal. This experience suggested that microseeding is an effective method to overcome the twinning problem, even when twinned crystals are utilized as microseeds.« less

Anomalous Nernst and Hall effects in magnetized platinum and palladium

NASA Astrophysics Data System (ADS)

Guo, G. Y.; Niu, Q.; Nagaosa, N.

2014-06-01

We study the anomalous Nernst effect (ANE) and anomalous Hall effect (AHE) in proximity-induced ferromagnetic palladium and platinum which is widely used in spintronics, within the Berry phase formalism based on the relativistic band-structure calculations. We find that both the anomalous Hall (σxyA) and Nernst (αxyA) conductivities can be related to the spin Hall conductivity (σxyS) and band exchange splitting (Δex) by relations σxyA=ΔexeℏσxyS(EF)' and αxyA=-π23kB2TΔexℏσxys(μ )'', respectively. In particular, these relations would predict that the σxyA in the magnetized Pt (Pd) would be positive (negative) since the σxyS(EF)' is positive (negative). Furthermore, both σxyA and αxyA are approximately proportional to the induced spin magnetic moment (ms) because the Δex is a linear function of ms. Using the reported ms in the magnetized Pt and Pd, we predict that the intrinsic anomalous Nernst conductivity (ANC) in the magnetic platinum and palladium would be gigantic, being up to ten times larger than, e.g., iron, while the intrinsic anomalous Hall conductivity (AHC) would also be significant.

Strongly coupled electronic, magnetic, and lattice degrees of freedom in LaCo 5 under pressure

DOE PAGES

Stillwell, Ryan L.; Jeffries, Jason R.; McCall, Scott K.; ...

2015-11-25

In this study, we have performed high-pressure magnetotransport and x-ray diffraction measurements on ferromagnetic LaCo 5, confirming the theoretically predicted electronic topological transition driving the magnetoelastic collapse seen in the related compound YCo 5. Our x-ray diffraction results show an anisotropic lattice collapse of the c axis near 10 GPa that is also commensurate with a change in the majority charge carriers evident from high-pressure Hall effect measurements. The coupling of the electronic, magnetic, and lattice degrees of freedom is further substantiated by the evolution of the anomalous Hall effect, which couples to the magnetization of the ordered state ofmore » LaCo 5.« less

Composition and Electrical Property Relationships in Polycrystalline Inorganic Materials.

DTIC Science & Technology

1983-02-01

have the ilmenite structure (32). Moreover, neutron diffraction studies on ilmenite itself, FeTiO3 , are best fit by a 10% disordering of the cation... FeTiO3 , and might also be useful for LiNbO3. 3 30. 14 r ’ + " ’ " _ "i i I "i . . I n m ~ ~ l ’ == h ao ’ ’ ’ + ’ - ’ a ’ ’ ’ - B. Anomalously high

Influence of El Nino Southern Oscillation on the Mesospheric Temperature

NASA Technical Reports Server (NTRS)

Li, Tao; Calvo, Natalia; Yue, Jia; Dou, Xiankang; Russell, J. M, III; Mlynczak, M. G.; She, Chiao-Yao; Xue, Xianghui

2013-01-01

Using the middle atmosphere temperature data set observed by the Sounding of the Atmosphere using Broadband Emission Radiometry (SABER) satellite experiment between 2002 and 2012, and temperatures simulated by the Whole Atmospheric Community Climate Model version 3.5 (WACCM3.5) between 1953 and 2005, we studied the influence of El Niño-Southern Oscillation (ENSO) on middle atmosphere temperature during the Northern Hemisphere (NH) wintertime. For the first time, a significant winter temperature response to ENSO in the middle mesosphere has been observed, with an anomalous warming of approximately 1.0 K/MEI (Multivariate ENSO Index) in the tropics and an anomalous cooling of approximately 2.0 K/MEI in the NH middle latitudes. The observed temperature responses to ENSO in the mesosphere are opposite to those in the stratosphere, in agreement with previous modeling studies. Temperature responses to ENSO observed by SABER show similar patterns to those simulated by the WACCM3.5 model. Analysis of the WACCM3.5 residual mean meridional circulation response to ENSO reveals a significant downwelling in the tropical mesosphere and upwelling in the NH middle and high latitudes during warm ENSO events, which is mostly driven by anomalous eastward gravity wave forcing in the NH mesosphere.

Polarizabilities and van der Waals C{sub 6} coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms

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

Saidi, Wissam A., E-mail: alsaidi@pitt.edu; Norman, Patrick

2016-07-14

The van der Waals C{sub 6} coefficients of fullerenes are shown to exhibit an anomalous dependence on the number of carbon atoms N such that C{sub 6} ∝ N{sup 2.2} as predicted using state-of-the-art quantum mechanical calculations based on fullerenes with small sizes, and N{sup 2.75} as predicted using a classical-metallic spherical-shell approximation of the fullerenes. We use an atomistic electrodynamics model where each carbon atom is described by a polarizable object to extend the quantum mechanical calculations to larger fullerenes. The parameters of this model are optimized to describe accurately the static and complex polarizabilities of the fullerenes bymore » fitting against accurate ab initio calculations. This model shows that C{sub 6} ∝ N{sup 2.8}, which is supportive of the classical-metallic spherical-shell approximation. Additionally, we show that the anomalous dependence of the polarizability on N is attributed to the electric charge term, while the dipole–dipole term scales almost linearly with the number of carbon atoms.« less

Bloch-Siegert shift in Dirac-Weyl fermionic systems

NASA Astrophysics Data System (ADS)

Kumar, Upendra; Kumar, Vipin; Enamullah, Setlur, Girish S.

2018-04-01

The Bloch-Siegert shift is a phenomenon in quantum optics, typically seen in two-level systems, when the driving field is sufficiently strong. The inclusion of frequency doubling effect (counter rotating term) in the conventional rotating wave approximation (RWA) changes the resonance condition thereby producing a rather small shift in the resonance condition, which is known as the Bloch-Siegert shift (BSS). Rabi oscillations in Dirac-Weyl fermionic systems exhibit anomalous behavior far from resonance, called anomalous Rabi oscillations. Therefore, in the present work, we study the phenomenon of the Bloch-Siegert shift in Weyl semimetal and topological insulator (TI) far from resonance, called anomalous Bloch-Siegert shift (ABSS). It is seen that the change in the resonance condition of anomalous Rabi oscillations is drastic in Weyl semimetal and TI. The ABSS in Weyl semimetals is highly anisotropic, whereas it is isotropic in TI. In case of TI, it is the Chern number which plays a crucial role to produce substantial change in the ABSS.

Anomalous Growth of Aging Populations

NASA Astrophysics Data System (ADS)

Grebenkov, Denis S.

2016-04-01

We consider a discrete-time population dynamics with age-dependent structure. At every time step, one of the alive individuals from the population is chosen randomly and removed with probability q_k depending on its age, whereas a new individual of age 1 is born with probability r. The model can also describe a single queue in which the service order is random while the service efficiency depends on a customer's "age" in the queue. We propose a mean field approximation to investigate the long-time asymptotic behavior of the mean population size. The age dependence is shown to lead to anomalous power-law growth of the population at the critical regime. The scaling exponent is determined by the asymptotic behavior of the probabilities q_k at large k. The mean field approximation is validated by Monte Carlo simulations.

On the effective refractive index of blood

NASA Astrophysics Data System (ADS)

Nahmad-Rohen, Alexander; Contreras-Tello, Humberto; Morales-Luna, Gesuri; García-Valenzuela, Augusto

2016-01-01

We calculated the real and imaginary parts of the effective refractive index {n}{eff} of blood as functions of wavelength from 400 to 800 nm; we employed van de Hulst’s theory, together with the anomalous diffraction approximation, for the calculation. We modelled blood as a mixture of plasma and erythrocytes. Our results indicate that erythrocyte orientation has a strong effect on {n}{eff}, making blood an optically anisotropic medium except when the erythrocytes are randomly oriented. In the case in which their symmetry axis is perpendicular to the wave vector, {n}{eff} equals the refractive index of plasma at certain wavelengths. Furthermore, the erythrocytes’ shape affects their contribution to {n}{eff} in an important way, implying that studies on the effective refractive index of blood should avoid approximating them as spheres or spheroids. Finally, the effective refractive index of blood predicted by van de Hulst’s theory is different from what would be obtained by averaging the refractive indices of its constituents weighted by volume; such a volume-weighted average is appropriate only for haemolysed blood. We then measured the real part of the refractive index of various blood solutions using two different experimental setups. One of the most important results of our expriment is that {n}{eff} is measurable to a good degree of precision even for undiluted blood, although not all measuring apparatuses are appropriate. The experimental data is self-consistent and in reasonable agreement with our theoretical calculations.

Metal sites in 3,4-dihydroxy-2-butanone 4-phosphate synthase from Methanococcus jannaschii in complex with the substrate ribulose 5-phosphate.

PubMed

Steinbacher, Stefan; Schiffmann, Susanne; Bacher, Adelbert; Fischer, Markus

2004-07-01

The crystal structure of Methanococcus jannaschii 3,4-dihydroxy-2-butanone 4-phosphate synthase in complex with the substrate ribulose 5-phosphate at a dimetal centre has recently been determined at 1.7 A resolution. The enzyme converts ribulose 5-phosphate into 3,4-dihydroxy-2-butanone 4-phosphate, while its C4 atom is released as formate. The resulting four-carbon body supplies all eight C atoms for the xylene moiety of riboflavin. Three of the four hydroxyl groups of ribulose 5-phosphate were coordinated by the metal ions. Based on crystallographic refinement, the metals were assigned as zinc and calcium, which were present in the crystallization buffer. Neither metal supports the enzymatic reaction. In the present study, the correctness of this assignment is assessed using anomalous diffraction data collected at the high-energy side of the zinc absorption edge (lambda = 1.2823 A). Only the three tentative zinc ions give strong peaks in an anomalous difference Fourier map (>20sigma), whereas the four tentative calcium ions do not show anomalous signals above the noise level. These results confirm the initial assignment. In addition, the resolution was improved to 1.55 A.

Metastable solidification of hypereutectic Co 2Si-CoSi composition: Microstructural studies and in-situ observations

DOE PAGES

Wang, Yeqing; Gao, Jianrong; Kolbe, Matthias; ...

2017-09-18

Metastable solidification of undercooled Co 60Si 40 melts was investigated by microstructural studies and in-situ high-energy X-ray diffraction. Five solidification paths were identified. Three of them were observed at low undercoolings, which show uncoupled and coupled growth of stable β-Co 2Si and CoSi compounds. The other paths were observed at high undercoolings, which show peritectic and primary crystallization of a metastable Co 5Si 3 compound. The β-Co 2Si and Co 5Si 3 compounds crystallize into a hexagonal crystal structure and experience solid-state decomposition. Microstructure formation depends on solidification path. The coupled and uncoupled growth of the stable compounds produces amore » regular lamellar eutectic structure and an anomalous eutectic structure, respectively. The crystallization and solid-state decomposition of the metastable Co 5Si 3 compound brings about a fine-grained two-phase mixture, which represents another type of anomalous eutectic structure. Here, the results provide proof of two rare mechanisms of anomalous eutectic formation and shed light onto metastable phase relations in the undercooled region of the Co-Si system.« less

Metastable solidification of hypereutectic Co 2Si-CoSi composition: Microstructural studies and in-situ observations

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

Wang, Yeqing; Gao, Jianrong; Kolbe, Matthias

Metastable solidification of undercooled Co 60Si 40 melts was investigated by microstructural studies and in-situ high-energy X-ray diffraction. Five solidification paths were identified. Three of them were observed at low undercoolings, which show uncoupled and coupled growth of stable β-Co 2Si and CoSi compounds. The other paths were observed at high undercoolings, which show peritectic and primary crystallization of a metastable Co 5Si 3 compound. The β-Co 2Si and Co 5Si 3 compounds crystallize into a hexagonal crystal structure and experience solid-state decomposition. Microstructure formation depends on solidification path. The coupled and uncoupled growth of the stable compounds produces amore » regular lamellar eutectic structure and an anomalous eutectic structure, respectively. The crystallization and solid-state decomposition of the metastable Co 5Si 3 compound brings about a fine-grained two-phase mixture, which represents another type of anomalous eutectic structure. Here, the results provide proof of two rare mechanisms of anomalous eutectic formation and shed light onto metastable phase relations in the undercooled region of the Co-Si system.« less

Indication, from Pioneer 10/11, Galileo, and Ulysses Data, of an Apparent Anomalous, Weak, Long-Range Acceleration

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

Anderson, J.D.; Lau, E.L.; Turyshev, S.G.

Radio metric data from the Pioneer 10/11, Galileo, and Ulysses spacecraft indicate an apparent anomalous, constant, acceleration acting on the spacecraft with a magnitude {approximately}8.5{times}10{sup {minus}8} cm/s{sup 2} , directed towards the Sun. Two independent codes and physical strategies have been used to analyze the data. A number of potential causes have been ruled out. We discuss future kinematic tests and possible origins of the signal. {copyright} {ital 1998} {ital The American Physical Society}

Numerical simulation of anomalous wave phenomena in hot nuclear matter

NASA Astrophysics Data System (ADS)

Konyukhov, A. V.; Likhachev, A. P.

2015-11-01

The collective dynamic phenomena accompanying the collision of high-energy heavy ions are suggested to be approximately described in the framework of ideal relativistic hydrodynamics. If the transition from hadron state to quark-gluon plasma is the first-order phase transition (presently this view is prevailing), the hydrodynamic description of the nuclear matter must demonstrate several anomalous wave phenomena—such as the shock splitting and the formation of rarefaction shock and composite waves, which may be indicative of this transition. The present work is devoted to numerical study of these phenomena.

Taking Snapshots of Photosynthetic Water Oxidation Using Femtosecond X-ray Diffraction and Spectroscopy

PubMed Central

Kern, Jan; Tran, Rosalie; Alonso-Mori, Roberto; Koroidov, Sergey; Echols, Nathaniel; Hattne, Johan; Ibrahim, Mohamed; Gul, Sheraz; Laksmono, Hartawan; Sierra, Raymond G.; Gildea, Richard J.; Han, Guangye; Hellmich, Julia; Lassalle-Kaiser, Benedikt; Chatterjee, Ruchira; Brewster, Aaron S.; Stan, Claudiu A.; Glöckner, Carina; Lampe, Alyssa; DiFiore, Dörte; Milathianaki, Despina; Fry, Alan R.; Seibert, M. Marvin; Koglin, Jason E.; Gallo, Erik; Uhlig, Jens; Sokaras, Dimosthenis; Weng, Tsu-Chien; Zwart, Petrus H.; Skinner, David E.; Bogan, Michael J.; Messerschmidt, Marc; Glatzel, Pieter; Williams, Garth J.; Boutet, Sébastien; Adams, Paul D.; Zouni, Athina; Messinger, Johannes; Sauter, Nicholas K.; Bergmann, Uwe; Yano, Junko; Yachandra, Vittal K.

2014-01-01

The dioxygen we breathe is formed from water by its light-induced oxidation in photosystem II. O2 formation takes place at a catalytic manganese cluster within milliseconds after the photosystem II reaction center is excited by three single-turnover flashes. Here we present combined X-ray emission spectra and diffraction data of 2 flash (2F) and 3 flash (3F) photosystem II samples, and of a transient 3F′ state (250 μs after the third flash), collected under functional conditions using an X-ray free electron laser. The spectra show that the initial O-O bond formation, coupled to Mn-reduction, does not yet occur within 250 μs after the third flash. Diffraction data of all states studied exhibit an anomalous scattering signal from Mn but show no significant structural changes at the present resolution of 4.5 Å. This study represents the initial frames in a molecular movie of the structural changes during the catalytic reaction in photosystem II. PMID:25006873

Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy

NASA Astrophysics Data System (ADS)

Kern, Jan; Tran, Rosalie; Alonso-Mori, Roberto; Koroidov, Sergey; Echols, Nathaniel; Hattne, Johan; Ibrahim, Mohamed; Gul, Sheraz; Laksmono, Hartawan; Sierra, Raymond G.; Gildea, Richard J.; Han, Guangye; Hellmich, Julia; Lassalle-Kaiser, Benedikt; Chatterjee, Ruchira; Brewster, Aaron S.; Stan, Claudiu A.; Glöckner, Carina; Lampe, Alyssa; Difiore, Dörte; Milathianaki, Despina; Fry, Alan R.; Seibert, M. Marvin; Koglin, Jason E.; Gallo, Erik; Uhlig, Jens; Sokaras, Dimosthenis; Weng, Tsu-Chien; Zwart, Petrus H.; Skinner, David E.; Bogan, Michael J.; Messerschmidt, Marc; Glatzel, Pieter; Williams, Garth J.; Boutet, Sébastien; Adams, Paul D.; Zouni, Athina; Messinger, Johannes; Sauter, Nicholas K.; Bergmann, Uwe; Yano, Junko; Yachandra, Vittal K.

2014-07-01

The dioxygen we breathe is formed by light-induced oxidation of water in photosystem II. O2 formation takes place at a catalytic manganese cluster within milliseconds after the photosystem II reaction centre is excited by three single-turnover flashes. Here we present combined X-ray emission spectra and diffraction data of 2-flash (2F) and 3-flash (3F) photosystem II samples, and of a transient 3F’ state (250 μs after the third flash), collected under functional conditions using an X-ray free electron laser. The spectra show that the initial O-O bond formation, coupled to Mn reduction, does not yet occur within 250 μs after the third flash. Diffraction data of all states studied exhibit an anomalous scattering signal from Mn but show no significant structural changes at the present resolution of 4.5 Å. This study represents the initial frames in a molecular movie of the structural changes during the catalytic reaction in photosystem II.

The use of Co2+ for crystallization and structure determination, using a conventional mono­chromatic X-ray source, of flax rust avirulence protein

PubMed Central

Gunčar, Gregor; Wang, Ching-I A.; Forwood, Jade K.; Teh, Trazel; Catanzariti, Ann-Maree; Ellis, Jeffrey G.; Dodds, Peter N.; Kobe, Boštjan

2007-01-01

Metal-binding sites are ubiquitous in proteins and can be readily utilized for phasing. It is shown that a protein crystal structure can be solved using single-wavelength anomalous diffraction based on the anomalous signal of a cobalt ion measured on a conventional monochromatic X-ray source. The unique absorption edge of cobalt (1.61 Å) is compatible with the Cu Kα wavelength (1.54 Å) commonly available in macromolecular crystallography laboratories. This approach was applied to the determination of the structure of Melampsora lini avirulence protein AvrL567-A, a protein with a novel fold from the fungal pathogen flax rust that induces plant disease resistance in flax plants. This approach using cobalt ions may be applicable to all cobalt-binding proteins and may be advantageous when synchrotron radiation is not readily available. PMID:17329816

Anomalous magnetic behavior in nanocomposite materials of reduced graphene oxide-Ni/NiFe{sub 2}O{sub 4}

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

Kollu, Pratap, E-mail: pk419@cam.ac.uk, E-mail: anirmalagrace@vit.ac.in, E-mail: dhirenb@iitb.ac.in; Prathapani, Sateesh; Varaprasadarao, Eswara K.

2014-08-04

Magnetic Reduced Graphene Oxide-Nickel/NiFe{sub 2}O{sub 4} (RGO-Ni/NF) nanocomposite has been synthesized by one pot solvothermal method. Respective phase formations and their purities in the composite are confirmed by High Resolution Transmission Electron Microscope and X Ray Diffraction, respectively. For the RGO-Ni/NF composite material finite-size effects lead to the anomalous magnetic behavior, which is corroborated in temperature and field dependent magnetization curves. Here, we are reporting the behavior of higher magnetization values for Zero Field Cooled condition to that of Field Cooled for the RGO-Ni/NF nanocomposite. Also, the observed negative and positive moments in Hysteresis loops at relatively smaller applied fieldsmore » (100 Oe and 200 Oe) are explained on the basis of surface spin disorder.« less

Crystallization and preliminary X-ray crystallographic analysis of the variable domain of Scl2.3, a streptococcal collagen-like protein from invasive M3-type Streptococcus pyogenes.

PubMed

Squeglia, Flavia; Bachert, Beth; Romano, Maria; Lukomski, Slawomir; Berisio, Rita

2013-09-01

Streptococcal collagen-like proteins (Scls) are widely expressed by the well recognized human pathogen Streptococcus pyogenes. These surface proteins contain a signature central collagen-like region and an amino-terminal globular domain, termed the variable domain, which is protruded away from the cell surface by the collagen-like domain. Despite their recognized importance in bacterial pathogenicity, no structural information is presently available on proteins of the Scl class. The variable domain of Scl2 from invasive M3-type S. pyogenes has successfully been crystallized using vapour-diffusion methods. The crystals diffracted to 1.5 Å resolution and belonged to space group H32, with unit-cell parameters a = 44.23, b = 44.23, c = 227.83 Å. The crystal structure was solved by single-wavelength anomalous dispersion using anomalous signal from a europium chloride derivative.|

Oxidized Mn:Ge magnetic semiconductor: Observation of anomalous Hall effect and large magnetoresistance

NASA Astrophysics Data System (ADS)

Duc Dung, Dang; Choi, Jiyoun; Feng, Wuwei; Cao Khang, Nguyen; Cho, Sunglae

2018-03-01

We report on the structural and magneto-transport properties of the as-grown and oxidized Mn:Ge magnetic semiconductors. Based on X-ray diffraction and X-ray photoelectron spectroscopy results, the samples annealed at 650 and 700 °C became fully oxidized and the chemical binding energies of Mn was found to be Mn3O4. Thus, the system became Mn3O4 clusters embedded in Ge1-yOy. The as-grown sample showed positive linear Hall effect and negligible negative magnetoresistance (MR), which trend remained for the sample annealed up to 550 °C. Interestingly, for the samples annealed at above 650 °C, we observed the anomalous Hall effect around 45 K and the giant positive MR, which are respectively 59.2% and 78.5% at 7 kOe annealed at 650 °C and 700 °C.

Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization.

PubMed

Salim, Michael A; Willow, Soohaeng Yoo; Hirata, So

2016-05-28

Ice Ih displays several anomalous thermodynamic properties such as thermal contraction at low temperatures, an anomalous volume isotope effect (VIE) rendering the volume of D2O ice greater than that of H2O ice, and a pressure-induced transition to the high-density amorphous (HDA) phase. Furthermore, the anomalous VIE increases with temperature, despite its quantum-mechanical origin. Here, embedded-fragment ab initio second-order many-body perturbation (MP2) theory in the quasiharmonic approximation (QHA) is applied to the Gibbs energy of an infinite, proton-disordered crystal of ice Ih at wide ranges of temperatures and pressures. The quantum effect of nuclei moving in anharmonic potentials is taken into account from first principles without any empirical or nonsystematic approximation to either the electronic or vibrational Hamiltonian. MP2 predicts quantitatively correctly the thermal contraction at low temperatures, which is confirmed to originate from the volume-contracting hydrogen-bond bending modes (acoustic phonons). It qualitatively reproduces (but underestimates) the thermal expansion at higher temperatures, caused by the volume-expanding hydrogen-bond stretching (and to a lesser extent librational) modes. The anomalous VIE is found to be the result of subtle cancellations among closely competing isotope effects on volume from all modes. Consequently, even ab initio MP2 with the aug-cc-pVDZ and aug-cc-pVTZ basis sets has difficulty reproducing this anomaly, yielding qualitatively varied predictions of the sign of the VIE depending on such computational details as the choice of the embedding field. However, the temperature growth of the anomalous VIE is reproduced robustly and is ascribed to the librational modes. These solid-state MP2 calculations, as well as MP2 Born-Oppenheimer molecular dynamics, find a volume collapse and a loss of symmetry and long-range order in ice Ih upon pressure loading of 2.35 GPa or higher. Concomitantly, rapid softening of acoustic phonons is observed starting around 2 GPa. They constitute a computational detection of a mechanical instability in ice Ih and the resulting pressure-induced amorphization to HDA.

Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

NASA Astrophysics Data System (ADS)

Salim, Michael A.; Willow, Soohaeng Yoo; Hirata, So

2016-05-01

Ice Ih displays several anomalous thermodynamic properties such as thermal contraction at low temperatures, an anomalous volume isotope effect (VIE) rendering the volume of D2O ice greater than that of H2O ice, and a pressure-induced transition to the high-density amorphous (HDA) phase. Furthermore, the anomalous VIE increases with temperature, despite its quantum-mechanical origin. Here, embedded-fragment ab initio second-order many-body perturbation (MP2) theory in the quasiharmonic approximation (QHA) is applied to the Gibbs energy of an infinite, proton-disordered crystal of ice Ih at wide ranges of temperatures and pressures. The quantum effect of nuclei moving in anharmonic potentials is taken into account from first principles without any empirical or nonsystematic approximation to either the electronic or vibrational Hamiltonian. MP2 predicts quantitatively correctly the thermal contraction at low temperatures, which is confirmed to originate from the volume-contracting hydrogen-bond bending modes (acoustic phonons). It qualitatively reproduces (but underestimates) the thermal expansion at higher temperatures, caused by the volume-expanding hydrogen-bond stretching (and to a lesser extent librational) modes. The anomalous VIE is found to be the result of subtle cancellations among closely competing isotope effects on volume from all modes. Consequently, even ab initio MP2 with the aug-cc-pVDZ and aug-cc-pVTZ basis sets has difficulty reproducing this anomaly, yielding qualitatively varied predictions of the sign of the VIE depending on such computational details as the choice of the embedding field. However, the temperature growth of the anomalous VIE is reproduced robustly and is ascribed to the librational modes. These solid-state MP2 calculations, as well as MP2 Born-Oppenheimer molecular dynamics, find a volume collapse and a loss of symmetry and long-range order in ice Ih upon pressure loading of 2.35 GPa or higher. Concomitantly, rapid softening of acoustic phonons is observed starting around 2 GPa. They constitute a computational detection of a mechanical instability in ice Ih and the resulting pressure-induced amorphization to HDA.

Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

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

Salim, Michael A.; Willow, Soohaeng Yoo; Hirata, So, E-mail: sohirata@illinois.edu

Ice Ih displays several anomalous thermodynamic properties such as thermal contraction at low temperatures, an anomalous volume isotope effect (VIE) rendering the volume of D{sub 2}O ice greater than that of H{sub 2}O ice, and a pressure-induced transition to the high-density amorphous (HDA) phase. Furthermore, the anomalous VIE increases with temperature, despite its quantum-mechanical origin. Here, embedded-fragment ab initio second-order many-body perturbation (MP2) theory in the quasiharmonic approximation (QHA) is applied to the Gibbs energy of an infinite, proton-disordered crystal of ice Ih at wide ranges of temperatures and pressures. The quantum effect of nuclei moving in anharmonic potentials ismore » taken into account from first principles without any empirical or nonsystematic approximation to either the electronic or vibrational Hamiltonian. MP2 predicts quantitatively correctly the thermal contraction at low temperatures, which is confirmed to originate from the volume-contracting hydrogen-bond bending modes (acoustic phonons). It qualitatively reproduces (but underestimates) the thermal expansion at higher temperatures, caused by the volume-expanding hydrogen-bond stretching (and to a lesser extent librational) modes. The anomalous VIE is found to be the result of subtle cancellations among closely competing isotope effects on volume from all modes. Consequently, even ab initio MP2 with the aug-cc-pVDZ and aug-cc-pVTZ basis sets has difficulty reproducing this anomaly, yielding qualitatively varied predictions of the sign of the VIE depending on such computational details as the choice of the embedding field. However, the temperature growth of the anomalous VIE is reproduced robustly and is ascribed to the librational modes. These solid-state MP2 calculations, as well as MP2 Born–Oppenheimer molecular dynamics, find a volume collapse and a loss of symmetry and long-range order in ice Ih upon pressure loading of 2.35 GPa or higher. Concomitantly, rapid softening of acoustic phonons is observed starting around 2 GPa. They constitute a computational detection of a mechanical instability in ice Ih and the resulting pressure-induced amorphization to HDA.« less

Crystallization and preliminary X-ray diffraction analysis of the small laccase from Streptomyces coelicolor

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

Skálová, Tereza, E-mail: skalova@imc.cas.cz; Dohnálek, Jan; Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, 162 53 Praha 6

2007-12-01

The expression, purification and crystallization of the small laccase from S. coelicolor are reported. Diffraction data were collected to 3 Å resolution. The small bacterial laccase from the actinobacterium Streptomyces coelicolor which lacks the second of the three domains of the laccases structurally characterized to date was crystallized. This multi-copper phenol oxidase crystallizes in a primitive tetragonal lattice, with unit-cell parameters a = b = 179.8, c = 175.3 Å. The crystals belong to either space group P4{sub 1}2{sub 1}2 or P4{sub 3}2{sub 1}2. The self-rotation function shows the presence of a noncrystallographic threefold axis in the structure. Phases willmore » be determined from the anomalous signal of the natively present copper ions.« less

Flat bands in lattices with non-Hermitian coupling

NASA Astrophysics Data System (ADS)

Leykam, Daniel; Flach, Sergej; Chong, Y. D.

2017-08-01

We study non-Hermitian photonic lattices that exhibit competition between conservative and non-Hermitian (gain/loss) couplings. A bipartite sublattice symmetry enforces the existence of non-Hermitian flat bands, which are typically embedded in an auxiliary dispersive band and give rise to nondiffracting "compact localized states". Band crossings take the form of non-Hermitian degeneracies known as exceptional points. Excitations of the lattice can produce either diffracting or amplifying behaviors. If the non-Hermitian coupling is fine-tuned to generate an effective π flux, the lattice spectrum becomes completely flat, a non-Hermitian analog of Aharonov-Bohm caging in which the magnetic field is replaced by balanced gain and loss. When the effective flux is zero, the non-Hermitian band crossing points give rise to asymmetric diffraction and anomalous linear amplification.

Crystallization and X-ray diffraction analysis of a novel immune-type receptor from Ictalurus punctatus and phasing by selenium anomalous dispersion methods

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

Ostrov, David A., E-mail: ostroda@pathology.ufl.edu; Hernández Prada, José A.; Haire, Robert N.

2007-12-01

A highly diversified novel immune-type receptor from catfish, NITR10, was crystallized to reveal novel mechanisms of immune recognition. X-ray diffraction data from crystals of a novel immune-type receptor (NITR10 from the catfish Ictalurus punctatus) were collected to 1.65 Å resolution and reduced to the primitive hexagonal lattice. Native and selenomethionine derivatives of NITR10 crystallized under different conditions yielded P3{sub 1}21 crystals. SeMet NITR10 was phased to a correlation coefficient of 0.77 by SAD methods and experimental electron-density maps were calculated to 1.65 Å. Five NITR10 molecules are predicted to be present in the asymmetric unit based on the Matthews coefficient.

Diffraction and Imaging Study of Imperfections of Protein Crystals with Coherent X-rays

NASA Technical Reports Server (NTRS)

Hu, Z. W.; Thomas, B. R.; Chernov, A. A.; Chu, Y. S.; Lai, B.

2004-01-01

High angular-resolution x-ray diffraction and phase contrast x-ray imaging were combined to study defects and perfection of protein crystals. Imperfections including line defects, inclusions and other microdefects were observed in the diffraction images of a uniformly grown lysozyme crystal. The observed line defects carry distinct dislocation features running approximately along the <110> growth front and have been found to originate mostly in a central growth area and occasionally in outer growth regions. Slow dehydration led to the broadening of a fairly symmetric 4 4 0 rocking curve by a factor of approximately 2.6, which was primarily attributed to the dehydration-induced microscopic effects that are clearly shown in diffraction images. X-ray imaging and diffraction characterization of the quality of apoferritin crystals will also be discussed in the presentation.

A revised partiality model and post-refinement algorithm for X-ray free-electron laser data

DOE PAGES

Ginn, Helen Mary; Brewster, Aaron S.; Hattne, Johan; ...

2015-05-23

Research towards using X-ray free-electron laser (XFEL) data to solve structures using experimental phasing methods such as sulfur single-wavelength anomalous dispersion (SAD) has been hampered by shortcomings in the diffraction models for X-ray diffraction from FELs. Owing to errors in the orientation matrix and overly simple partiality models, researchers have required large numbers of images to converge to reliable estimates for the structure-factor amplitudes, which may not be feasible for all biological systems. Here, data for cytoplasmic polyhedrosis virus type 17 (CPV17) collected at 1.3 Å wavelength at the Linac Coherent Light Source (LCLS) are revisited. A previously published definitionmore » of a partiality model for reflections illuminated by self-amplified spontaneous emission (SASE) pulses is built upon, which defines a fraction between 0 and 1 based on the intersection of a reflection with a spread of Ewald spheres modelled by a super-Gaussian wavelength distribution in the X-ray beam. A method of post-refinement to refine the parameters of this model is suggested. This has generated a merged data set with an overall discrepancy (by calculating theR splitvalue) of 3.15% to 1.46 Å resolution from a 7225-image data set. The atomic numbers of C, N and O atoms in the structure are distinguishable in the electron-density map. There are 13 S atoms within the 237 residues of CPV17, excluding the initial disordered methionine. These only possess 0.42 anomalous scattering electrons each at 1.3 Å wavelength, but the 12 that have single predominant positions are easily detectable in the anomalous difference Fourier map. It is hoped that these improvements will lead towards XFEL experimental phase determination and structure determination by sulfur SAD and will generally increase the utility of the method for difficult cases.« less

Anomalous transport from holography. Part I

NASA Astrophysics Data System (ADS)

Bu, Yanyan; Lublinsky, Michael; Sharon, Amir

2016-11-01

We revisit the transport properties induced by the chiral anomaly in a charged plasma holographically dual to anomalous U(1) V ×U(1) A Maxwell theory in Schwarzschild-AdS5. Off-shell constitutive relations for vector and axial currents are derived using various approximations generalising most of known in the literature anomaly-induced phenomena and revealing some new ones. In a weak external field approximation, the constitutive relations have all-order derivatives resummed into six momenta-dependent transport co-efficient functions: the diffusion, the electric/magnetic conductivity, and three anomaly induced functions. The latter generalise the chiral magnetic and chiral separation effects. Nonlinear transport is studied assuming presence of constant background external fields. The chiral magnetic effect, including all order nonlinearity in magnetic field, is proven to be exact when the magnetic field is the only external field that is turned on. Non-linear corrections to the constitutive relations due to electric and axial external fields are computed.

A Falling Corona Model for the Anomalous Behavior of the Broad Emission Lines in NGC 5548

NASA Astrophysics Data System (ADS)

Sun, Mouyuan; Xue, Yongquan; Cai, Zhenyi; Guo, Hengxiao

2018-04-01

NGC 5548 has been intensively monitored by the AGN Space Telescope and Optical Reverberation Mapping collaboration. Approximately after half of the light curves, the correlation between the broad emission lines and the lag-corrected ultraviolet (UV) continua becomes weak. This anomalous behavior is accompanied by an increase of soft X-ray emission. We propose a simple model to understand this anomalous behavior, i.e., the corona might fall down, thereby increasing the covering fraction of the inner disk. Therefore, X-ray and extreme-UV emission suffer from spectral variations. The UV continua variations are driven by both X-ray and extreme-UV variations. Consequently, the spectral variability induced by the falling corona would dilute the correlation between the broad emission lines and the UV continua. Our model can explain many additional observational facts, including the dependence of the anomalous behavior on velocity and ionization energy. We also show that the time lag and correlation between the X-ray and the UV variations change as NGC 5548 displays the anomalous behavior. The time lag is dramatically longer than the expectation from disk reprocessing if the anomalous behavior is properly excluded. During the anomalous state, the time lag approaches the light-travel timescale of disk reprocessing albeit with a much weaker correlation. We speculate that the time lag in the normal state is caused by reprocessing of the broad line region gas. As NGC 5548 enters the abnormal state, the contribution of the broad line region gas is smaller; the time lag reflects disk reprocessing. We also discuss alternative scenarios.

Anomalous scaling of passive scalar fields advected by the Navier-Stokes velocity ensemble: effects of strong compressibility and large-scale anisotropy.

PubMed

Antonov, N V; Kostenko, M M

2014-12-01

The field theoretic renormalization group and the operator product expansion are applied to two models of passive scalar quantities (the density and the tracer fields) advected by a random turbulent velocity field. The latter is governed by the Navier-Stokes equation for compressible fluid, subject to external random force with the covariance ∝δ(t-t')k(4-d-y), where d is the dimension of space and y is an arbitrary exponent. The original stochastic problems are reformulated as multiplicatively renormalizable field theoretic models; the corresponding renormalization group equations possess infrared attractive fixed points. It is shown that various correlation functions of the scalar field, its powers and gradients, demonstrate anomalous scaling behavior in the inertial-convective range already for small values of y. The corresponding anomalous exponents, identified with scaling (critical) dimensions of certain composite fields ("operators" in the quantum-field terminology), can be systematically calculated as series in y. The practical calculation is performed in the leading one-loop approximation, including exponents in anisotropic contributions. It should be emphasized that, in contrast to Gaussian ensembles with finite correlation time, the model and the perturbation theory presented here are manifestly Galilean covariant. The validity of the one-loop approximation and comparison with Gaussian models are briefly discussed.

Low ozone over Southern Australia in August 2011 and its impact on solar ultraviolet radiation levels.

PubMed

Gies, Peter; Klekociuk, Andrew; Tully, Matthew; Henderson, Stuart; Javorniczky, John; King, Kerryn; Lemus-Deschamps, Lilia; Makin, Jennifer

2013-01-01

During August 2011 stratospheric ozone over much of Southern Australia dropped to very low levels (approximately 265 Dobson Units) for over a week above major population centers. The weather during this low ozone period was mostly clear and sunny, resulting in measured solar ultraviolet radiation (UVR) levels up to 40% higher than normal, with UV Index > 3 despite being winter. Satellite ozone measurements and meteorological assimilated data indicate that the event was likely due in large part to the anomalous southward movement over Australia of ozone-poor air in the lower stratosphere originating from tropical latitudes. At the time, a study measuring the UVR exposures of outdoor workers in Victoria was underway and a number of the workers recorded substantial UVR exposures and were sunburnt. Given the cities and populations involved (approximately 10 million people), it is likely that many people could have been exposed to anomalously high levels of solar UVR for that time of year, with resultant higher UVR exposures and sunburns to unacclimatized skin (often a problem transitioning from low winter to higher spring UVR levels). Reporting procedures have been modified to utilize ozone forecasts to warn the public of anomalously high UVR levels in the future. © 2013 The American Society of Photobiology and Commonwealth of Australia.

Thermal Expansion Behavior in TcO2. Toward Breaking the Tc-Tc Bond.

PubMed

Reynolds, Emily; Zhang, Zhaoming; Avdeev, Maxim; Thorogood, Gordon J; Poineau, Frederic; Czerwinski, Kenneth R; Kimpton, Justin A; Kennedy, Brendan J

2017-08-07

The structure of TcO 2 between 25 and 1000 °C has been determined in situ using X-ray powder diffraction methods and is found to remain monoclinic in space group P2 1 /c. Thermal expansion in TcO 2 is highly anisotropic, with negative thermal expansion of the b axis observed above 700 °C. This is the result of an anomalous expansion along the a axis that is a consequence of weakening of the Tc-Tc bonds.

Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K

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

Gianopoulos, Christopher G.; Zhurov, Vladimir V.; Minasian, Stefan G.

The electron density distribution of [PPh 4][UF 6] was obtained from high-resolution X-ray diffraction data measured at 20 K. The electron density was modeled with an augmented Hansen–Coppens multipolar formalism. Topological analysis reveals that the U–F bond is of incipient covalent nature. Theoretical calculations add further support to the bonding description gleaned from the experimental model. The impact of the uranium anomalous dispersion terms on the refinement is also discussed.

Bonding in uranium(V) hexafluoride based on the experimental electron density distribution measured at 20 K

DOE PAGES

Gianopoulos, Christopher G.; Zhurov, Vladimir V.; Minasian, Stefan G.; ...

2017-02-06

The electron density distribution of [PPh 4][UF 6] was obtained from high-resolution X-ray diffraction data measured at 20 K. The electron density was modeled with an augmented Hansen–Coppens multipolar formalism. Topological analysis reveals that the U–F bond is of incipient covalent nature. Theoretical calculations add further support to the bonding description gleaned from the experimental model. The impact of the uranium anomalous dispersion terms on the refinement is also discussed.

Modeling tracer transport in randomly heterogeneous porous media by nonlocal moment equations: Anomalous transport

NASA Astrophysics Data System (ADS)

Morales-Casique, E.; Lezama-Campos, J. L.; Guadagnini, A.; Neuman, S. P.

2013-05-01

Modeling tracer transport in geologic porous media suffers from the corrupt characterization of the spatial distribution of hydrogeologic properties of the system and the incomplete knowledge of processes governing transport at multiple scales. Representations of transport dynamics based on a Fickian model of the kind considered in the advection-dispersion equation (ADE) fail to capture (a) the temporal variation associated with the rate of spreading of a tracer, and (b) the distribution of early and late arrival times which are often observed in field and/or laboratory scenarios and are considered as the signature of anomalous transport. Elsewhere we have presented exact stochastic moment equations to model tracer transport in randomly heterogeneous aquifers. We have also developed a closure scheme which enables one to provide numerical solutions of such moment equations at different orders of approximations. The resulting (ensemble) average and variance of concentration fields were found to display a good agreement against Monte Carlo - based simulation results for mildly heterogeneous (or well-conditioned strongly heterogeneous) media. Here we explore the ability of the moment equations approach to describe the distribution of early arrival times and late time tailing effects which can be observed in Monte-Carlo based breakthrough curves (BTCs) of the (ensemble) mean concentration. We show that BTCs of mean resident concentration calculated at a fixed space location through higher-order approximations of moment equations display long tailing features of the kind which is typically associated with anomalous transport behavior and are not represented by an ADE model with constant dispersive parameter, such as the zero-order approximation.

Grating-based holographic diffraction methods for X-rays and neutrons: phase object approximation and dynamical theory

DOE PAGES

Feng, Hao; Ashkar, Rana; Steinke, Nina; ...

2018-02-01

A method dubbed grating-based holography was recently used to determine the structure of colloidal fluids in the rectangular grooves of a diffraction grating from X-ray scattering measurements. Similar grating-based measurements have also been recently made with neutrons using a technique called spin-echo small-angle neutron scattering. The analysis of the X-ray diffraction data was done using an approximation that treats the X-ray phase change caused by the colloidal structure as a small perturbation to the overall phase pattern generated by the grating. In this paper, the adequacy of this weak phase approximation is explored for both X-ray and neutron grating holography.more » Additionally, it is found that there are several approximations hidden within the weak phase approximation that can lead to incorrect conclusions from experiments. In particular, the phase contrast for the empty grating is a critical parameter. Finally, while the approximation is found to be perfectly adequate for X-ray grating holography experiments performed to date, it cannot be applied to similar neutron experiments because the latter technique requires much deeper grating channels.« less

Native SAD is maturing.

PubMed

Rose, John P; Wang, Bi-Cheng; Weiss, Manfred S

2015-07-01

Native SAD phasing uses the anomalous scattering signal of light atoms in the crystalline, native samples of macromolecules collected from single-wavelength X-ray diffraction experiments. These atoms include sodium, magnesium, phosphorus, sulfur, chlorine, potassium and calcium. Native SAD phasing is challenging and is critically dependent on the collection of accurate data. Over the past five years, advances in diffraction hardware, crystallographic software, data-collection methods and strategies, and the use of data statistics have been witnessed which allow 'highly accurate data' to be routinely collected. Today, native SAD sits on the verge of becoming a 'first-choice' method for both de novo and molecular-replacement structure determination. This article will focus on advances that have caught the attention of the community over the past five years. It will also highlight both de novo native SAD structures and recent structures that were key to methods development.

Successful transradial intervention for two lesions with dual anomalous origins of coronary arteries.

PubMed

Masuda, Naoki; Matsukage, Takashi; Ikari, Yuji

2011-05-01

A 76-year-old male was admitted to our hospital for effort angina pectoris. His coronary computed tomography and coronary angiography revealed anomalous origins of the left anterior descending artery (LAD) from the proximal right coronary artery (RCA) and the left circumflex coronary artery (LCX) from the separate ostium in the right coronary cusp. Severe stenoses were present in the proximal segment of the LAD and in the middle segment of the LCX, which were successfully treated by 5 French (Fr) transradial approach intervention. Congenital coronary anomalies are relatively rare, with a prevalence of approximately 1.3% in a large-series study undergoing coronary angiography. Such anomalies occur in several anatomical arrangements, which have been classified in a number of research reports. Here we describe previously unreported dual anomalous origins of coronary arteries associated with significant atherosclerotic lesions, which were successfully treated by 5 Fr transradial approach intervention.

Spherical-earth gravity and magnetic anomaly modeling by Gauss-Legendre quadrature integration

NASA Technical Reports Server (NTRS)

Von Frese, R. R. B.; Hinze, W. J.; Braile, L. W.; Luca, A. J.

1981-01-01

Gauss-Legendre quadrature integration is used to calculate the anomalous potential of gravity and magnetic fields and their spatial derivatives on a spherical earth. The procedure involves representation of the anomalous source as a distribution of equivalent point gravity poles or point magnetic dipoles. The distribution of equivalent point sources is determined directly from the volume limits of the anomalous body. The variable limits of integration for an arbitrarily shaped body are obtained from interpolations performed on a set of body points which approximate the body's surface envelope. The versatility of the method is shown by its ability to treat physical property variations within the source volume as well as variable magnetic fields over the source and observation surface. Examples are provided which illustrate the capabilities of the technique, including a preliminary modeling of potential field signatures for the Mississippi embayment crustal structure at 450 km.

Operando X-ray Investigation of Electrode/Electrolyte Interfaces in Model Solid Oxide Fuel Cells

PubMed Central

2016-01-01

We employed operando anomalous surface X-ray diffraction to investigate the buried interface between the cathode and the electrolyte of a model solid oxide fuel cell with atomic resolution. The cell was studied under different oxygen pressures at elevated temperatures and polarizations by external potential control. Making use of anomalous X-ray diffraction effects at the Y and Zr K-edges allowed us to resolve the interfacial structure and chemical composition of a (100)-oriented, 9.5 mol % yttria-stabilized zirconia (YSZ) single crystal electrolyte below a La0.6Sr0.4CoO3−δ (LSC) electrode. We observe yttrium segregation toward the YSZ/LSC electrolyte/electrode interface under reducing conditions. Under oxidizing conditions, the interface becomes Y depleted. The yttrium segregation is corroborated by an enhanced outward relaxation of the YSZ interfacial metal ion layer. At the same time, an increase in point defect concentration in the electrolyte at the interface was observed, as evidenced by reduced YSZ crystallographic site occupancies for the cations as well as the oxygen ions. Such changes in composition are expected to strongly influence the oxygen ion transport through this interface which plays an important role for the performance of solid oxide fuel cells. The structure of the interface is compared to the bare YSZ(100) surface structure near the microelectrode under identical conditions and to the structure of the YSZ(100) surface prepared under ultrahigh vacuum conditions. PMID:27346923

Small-angle light scattering symmetry breaking in polymer-dispersed liquid crystal films with inhomogeneous electrically controlled interface anchoring

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

Loiko, V. A., E-mail: loiko@ifanbel.bas-net.by; Konkolovich, A. V.; Zyryanov, V. Ya.

2017-03-15

We have described the method of analyzing and reporting on the results of calculation of the small-angle structure of radiation scattered by a polymer-dispersed liquid crystal film with electrically controlled interfacial anchoring. The method is based on the interference approximation of the wave scattering theory and the hard disk model. Scattering from an individual liquid crystal droplet has been described using the anomalous diffraction approximation extended to the case of droplets with uniform and nonuniform interface anchoring at the droplet–polymer boundary. The director field structure in an individual droplet is determined from the solution of the problem of minimizing themore » volume density of the free energy. The electrooptical effect of symmetry breaking in the angular distribution of scattered radiation has been analyzed. This effect means that the intensities of radiation scattered within angles +θ{sub s} and–θ{sub s} relative to the direction of illumination in the scattering plane can be different. The effect is of the interference origin and is associated with asymmetry of the phase shift of the wavefront of an incident wave from individual parts of the droplet, which appears due to asymmetry of the director field structure in the droplet, caused by nonuniform anchoring of liquid crystal molecules with the polymer on its surface. This effect is analyzed in the case of normal illumination of the film depending on the interfacial anchoring at the liquid crystal–polymer interface, the orientation of the optical axes of droplets, their concentration, sizes, anisometry, and polydispersity.« less

Crystallization and preliminary X-ray diffraction analysis of two extracytoplasmic solute receptors of the DctP family from Bordetella pertussis

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

Rucktooa, Prakash; Huvent, Isabelle; IFR 142, Institut Pasteur de Lille, 1 Rue du Professeur Calmette, BP 245, 59021 Lille CEDEX

2006-10-01

Sample preparation, crystallization and preliminary X-ray analysis are reported for two B. pertussis extracytoplasmic solute receptors. DctP6 and DctP7 are two Bordetella pertussis proteins which belong to the extracytoplasmic solute receptors (ESR) superfamily. ESRs are involved in the transport of substrates from the periplasm to the cytosol of Gram-negative bacteria. DctP6 and DctP7 have been crystallized and diffraction data were collected using a synchrotron-radiation source. DctP6 crystallized in space group P4{sub 1}2{sub 1}2, with unit-cell parameters a = 108.39, b = 108.39, c = 63.09 Å, while selenomethionyl-derivatized DctP7 crystallized in space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parametersmore » a = 64.87, b = 149.83, c = 170.65 Å. The three-dimensional structure of DctP7 will be determined by single-wavelength anomalous diffraction, while the DctP6 structure will be solved by molecular-replacement methods.« less

Crystallization of FcpA from Leptospira, a novel flagellar protein that is essential for pathogenesis.

PubMed

San Martin, Fabiana; Mechaly, Ariel E; Larrieux, Nicole; Wunder, Elsio A; Ko, Albert I; Picardeau, Mathieu; Trajtenberg, Felipe; Buschiazzo, Alejandro

2017-03-01

The protein FcpA is a unique component of the flagellar filament of spirochete bacteria belonging to the genus Leptospira. Although it plays an essential role in translational motility and pathogenicity, no structures of FcpA homologues are currently available in the PDB. Its three-dimensional structure will unveil the novel motility mechanisms that render pathogenic Leptospira particularly efficient at invading and disseminating within their hosts, causing leptospirosis in humans and animals. FcpA from L. interrogans was purified and crystallized, but despite laborious attempts no useful X ray diffraction data could be obtained. This challenge was solved by expressing a close orthologue from the related saprophytic species L. biflexa. Three different crystal forms were obtained: a primitive and a centred monoclinic form, as well as a hexagonal variant. All forms diffracted X-rays to suitable resolutions for crystallographic analyses, with the hexagonal type typically reaching the highest limits of 2.0 Å and better. A variation of the quick-soaking procedure resulted in an iodide derivative that was instrumental for single-wavelength anomalous diffraction methods.

Overcoming a hemihedral twinning problem in tetrahydrofolate-dependent O -demethylase crystals by the microseeding method

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

Harada, Ayaka; Sato, Yukari; Kamimura, Naofumi

2016-11-30

A tetrahydrofolate-dependentO-demethylase, LigM, fromSphingobiumsp. SYK-6 was crystallized by the hanging-drop vapour-diffusion method. However, the obtainedP3 121 orP3 221 crystals, which diffracted to 2.5–3.3 Å resolution, were hemihedrally twinned. To overcome the twinning problem, microseeding usingP3 121/P3 221 crystals as microseeds was performed with optimization of the reservoir conditions. As a result, another crystal form was obtained. The newly obtained crystal diffracted to 2.5–3.0 Å resolution and belonged to space groupP2 12 12, with unit-cell parametersa= 102.0,b= 117.3,c= 128.1 Å. TheP2 12 12 crystals diffracted to better than 2.0 Å resolution after optimizing the cryoconditions. Phasing using the single anomalous diffractionmore » method was successful at 3.0 Å resolution with a Pt-derivative crystal. This experience suggested that microseeding is an effective method to overcome the twinning problem, even when twinned crystals are utilized as microseeds.« less

Crystallization of a pentapeptide-repeat protein by reductive cyclic pentylation of free amines with glutaraldehyde

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

Vetting, Matthew W., E-mail: vetting@aecom.yu.edu; Hegde, Subray S.; Blanchard, John S.

2009-05-01

A method to modify proteins with glutaraldehyde under reducing conditions is presented. Treatment with glutaraldehyde and dimethylaminoborane was found to result in cyclic pentylation of free amines and facilitated the structural determination of a protein previously recalcitrant to the formation of diffraction quality crystals. The pentapeptide-repeat protein EfsQnr from Enterococcus faecalis protects DNA gyrase from inhibition by fluoroquinolones. EfsQnr was cloned and purified to homogeneity, but failed to produce diffraction-quality crystals in initial crystallization screens. Treatment of EfsQnr with glutaraldehyde and the strong reducing agent borane–dimethylamine resulted in a derivatized protein which produced crystals that diffracted to 1.6 Å resolution;more » their structure was subsequently determined by single-wavelength anomalous dispersion. Analysis of the derivatized protein using Fourier transform ion cyclotron resonance mass spectrometry indicated a mass increase of 68 Da per free amino group. Electron-density maps about a limited number of structurally ordered lysines indicated that the modification was a cyclic pentylation of free amines, producing piperidine groups.« less

Catastrophe optics of sharp-edge diffraction.

PubMed

Borghi, Riccardo

2016-07-01

A classical problem of diffraction theory, namely plane wave diffraction by sharp-edge apertures, is here reformulated from the viewpoint of the fairly new subject of catastrophe optics. On using purely geometrical arguments, properly embedded into a wave optics context, uniform analytical estimates of the diffracted wavefield at points close to fold caustics are obtained, within paraxial approximation, in terms of the Airy function and its first derivative. Diffraction from parabolic apertures is proposed to test reliability and accuracy of our theoretical predictions.

Diffraction and imaging study of imperfections of crystallized lysozyme with coherent X-rays

NASA Technical Reports Server (NTRS)

Hu, Z. W.; Chu, Y. S.; Lai, B.; Thomas, B. R.; Chernov, A. A.

2004-01-01

Phase-contrast X-ray diffraction imaging and high-angular-resolution diffraction combined with phase-contrast radiographic imaging were employed to characterize defects and perfection of a uniformly grown tetragonal lysozyme crystal in the symmetric Laue case. The full-width at half-maximum (FWHM) of a 4 4 0 rocking curve measured from the original crystal was approximately 16.7 arcsec and imperfections including line defects, inclusions and other microdefects were observed in the diffraction images of the crystal. The observed line defects carry distinct dislocation features running approximately along the <1 1 0> growth front and have been found to originate mostly in a central growth area and occasionally in outer growth regions. Inclusions of impurities or formations of foreign particles in the central growth region are resolved in the images with high sensitivity to defects. Slow dehydration led to the broadening of a fairly symmetric 4 4 0 rocking curve by a factor of approximately 2.6, which was primarily attributed to the dehydration-induced microscopic effects that are clearly shown in X-ray diffraction images. The details of the observed defects and the significant change in the revealed microstructures with drying provide insight into the nature of imperfections, nucleation and growth, and the properties of protein crystals.

X-Ray Structure determination of the Glycine Cleavage System Protein H of Mycobacterium tuberculosis Using An Inverse Compton Synchrotron X-Ray Source

PubMed Central

Abendroth, Jan; McCormick, Michael S.; Edwards, Thomas E.; Staker, Bart; Loewen, Roderick; Gifford, Martin; Rifkin, Jeff; Mayer, Chad; Guo, Wenjin; Zhang, Yang; Myler, Peter; Kelley, Angela; Analau, Erwin; Hewitt, Stephen Nakazawa; Napuli, Alberto J.; Kuhn, Peter; Ruth, Ronald D.; Stewart, Lance J.

2010-01-01

Structural genomics discovery projects require ready access to both X-ray and NMR instrumentation which support the collection of experimental data needed to solve large numbers of novel protein structures. The most productive X-ray crystal structure determination laboratories make extensive frequent use of tunable synchrotron X-ray light to solve novel structures by anomalous diffraction methods. This requires that frozen cryo-protected crystals be shipped to large government-run synchrotron facilities for data collection. In an effort to eliminate the need to ship crystals for data collection, we have developed the first laboratory-scale synchrotron light source capable of performing many of the state-of-the-art synchrotron applications in X-ray science. This Compact Light Source is a first-in-class device that uses inverse Compton scattering to generate X-rays of sufficient flux, tunable wavelength and beam size to allow high-resolution X-ray diffraction data collection from protein crystals. We report on benchmarking tests of X-ray diffraction data collection with hen egg white lysozyme, and the successful high-resolution X-ray structure determination of the Glycine cleavage system protein H from Mycobacterium tuberculosis using diffraction data collected with the Compact Light Source X-ray beam. PMID:20364333

Retrieving cirrus microphysical properties from stellar aureoles

NASA Astrophysics Data System (ADS)

DeVore, J. G.; Kristl, J. A.; Rappaport, S. A.

2013-06-01

The aureoles around stars caused by thin cirrus limit nighttime measurement opportunities for ground-based astronomy, but can provide information on high-altitude ice crystals for climate research. In this paper we attempt to demonstrate quantitatively how this works. Aureole profiles can be followed out to ~0.2° from stars and ~0.5° from Jupiter. Interpretation of diffracted starlight is similar to that for sunlight, but emphasizes larger particles. Stellar diffraction profiles are very distinctive, typically being approximately flat out to a critical angle followed by gradually steepening power-law falloff with slope less steep than -3. Using the relationship between the phase function for diffraction and the average Fourier transform of the projected area of complex ice crystals, we show that defining particle size in terms of average projected area normal to the propagation direction of the starlight leads to a simple, analytic approximation representing large-particle diffraction that is nearly independent of crystal habit. A similar analytic approximation for the diffraction aureole allows it to be separated from the point spread function and the sky background. Multiple scattering is deconvolved using the Hankel transform leading to the diffraction phase function. Application of constrained numerical inversion to the phase function then yields a solution for the particle size distribution in the range between ~50 μm and ~400 μm. Stellar aureole measurements can provide one of the very few, as well as least expensive, methods for retrieving cirrus microphysical properties from ground-based observations.

NLO QCD effective field theory analysis of W+W- production at the LHC including fermionic operators

NASA Astrophysics Data System (ADS)

Baglio, Julien; Dawson, Sally; Lewis, Ian M.

2017-10-01

We study the impact of anomalous gauge boson and fermion couplings on the production of W+W- pairs at the LHC. Helicity amplitudes are presented separately to demonstrate the sources of new physics contributions and the impact of QCD and electroweak corrections. The QCD corrections have important effects on the fits to anomalous couplings, in particular when one W boson is longitudinally polarized and the other is transversely polarized. In effective field theory language, we demonstrate that the dimension-6 approximation to constraining new physics effects in W+W- pair production fails at pT˜500 - 1000 GeV .

Coupled electrostatic and material surface stresses yield anomalous particle interactions and deformation

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

Kemp, B. A., E-mail: bkemp@astate.edu; Nikolayev, I.; Sheppard, C. J.

2016-04-14

Like-charges repel, and opposite charges attract. This fundamental tenet is a result of Coulomb's law. However, the electrostatic interactions between dielectric particles remain topical due to observations of like-charged particle attraction and the self-assembly of colloidal systems. Here, we show, using both an approximate description and an exact solution of Maxwell's equations, that nonlinear charged particle forces result even for linear material systems and can be responsible for anomalous electrostatic interactions such as like-charged particle attraction and oppositely charged particle repulsion. Furthermore, these electrostatic interactions and the deformation of such particles have fundamental implications for our understanding of macroscopic electrodynamics.

Expression, purification, crystallization and preliminary X-ray crystallographic analysis of a resuscitation-promoting factor from Mycobacterium tuberculosis

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

Ruggiero, Alessia; Tizzano, Barbara; Geerlof, Arie

2007-10-01

The first crystallization of a resuscitation-promoting factor has been performed. Multiwavelength anomalous dispersion experiments have been carried out to obtain experimental phases using data at 2.9 Å resolution from a selenomethionine derivative. The resuscitation-promoting factor RpfB, the most complex of the five resuscitation-promoting factors produced by M. tuberculosis, is devoted to bacterial reactivation from the dormant state. RpfB consists of 362 residues predicted to form five domains. An RpfB fragment containing the protein catalytic domain and a G5 domain has been successfully crystallized using vapour-diffusion methods. This is the first crystallographic study of a resuscitation-promoting factor. Crystals of this proteinmore » belong to space group I422, with unit-cell parameters a = 97.63, b = 97.63, c = 114.87 Å. Diffraction data have also been collected from a selenomethionine derivative at 2.9 Å resolution. Model building using the phases derived from the multiwavelength anomalous dispersion experiment is in progress.« less

Crystallization and preliminary X-ray analysis of the NAD+-reducing [NiFe] hydrogenase from Hydrogenophilus thermoluteolus TH-1

PubMed Central

Taketa, Midori; Nakagawa, Hanae; Habukawa, Mao; Osuka, Hisao; Kihira, Kiyohito; Komori, Hirofumi; Shibata, Naoki; Ishii, Masaharu; Igarashi, Yasuo; Nishihara, Hirofumi; Yoon, Ki-Seok; Ogo, Seiji; Shomura, Yasuhito; Higuchi, Yoshiki

2015-01-01

NAD+-reducing [NiFe] hydrogenases catalyze the oxidoreduction of dihydrogen concomitant with the interconversion of NAD+ and NADH. Here, the isolation, purification and crystallization of the NAD+-reducing [NiFe] hydrogenase from Hydrogenophilus thermoluteolus TH-1 are reported. Crystals of the NAD+-reducing [NiFe] hydrogenase were obtained within one week from a solution containing polyethylene glycol using the sitting-drop vapour-diffusion method and micro-seeding. The crystal diffracted to 2.58 Å resolution and belonged to space group C2, with unit-cell parameters a = 131.43, b = 189.71, c = 124.59 Å, β = 109.42°. Assuming the presence of two NAD+-reducing [NiFe] hydrogenase molecules in the asymmetric unit, V M was calculated to be 2.2 Å3  Da−1, which corresponds to a solvent content of 43%. Initial phases were determined by the single-wavelength anomalous dispersion method using the anomalous signal from the Fe atoms. PMID:25615977

Anisotropic lattice compression of α- and β-CePdZn

NASA Astrophysics Data System (ADS)

Oomi, Gendo; Eto, Tetsujiro; Okada, Taku; Uwatoko, Yoshiya

2018-05-01

The lattice constants of ZrNiAl type α-CePdZn and TiNiSi type β-CePdZn were measured at high pressure up to 14 GPa at room temperature using X-ray diffraction (XRD) and a diamond anvil cell. The pressure dependence of lattice constants and volume of α-CePdZn were found to be smooth without any discontinuity, and having a bulk modulus, B0, and its pressure derivative, B0‧, of 67 GPa and 5.1, respectively. On the other hand, the a and b axes as well as volume of β-CePdZn were found to show anomalous pressure dependence at around 8 GPa. B0 and B0‧ of β-CePdZn were 90 GPa and 2.1, respectively. These results suggest that a crossover in the electronic states is induced by applying pressure to β-CePdZn. The origins of these anomalous behaviors are discussed in connection with crossover and change in the topology of Fermi surface.

Long-wavelength macromolecular crystallography - First successful native SAD experiment close to the sulfur edge

NASA Astrophysics Data System (ADS)

Aurelius, O.; Duman, R.; El Omari, K.; Mykhaylyk, V.; Wagner, A.

2017-11-01

Phasing of novel macromolecular crystal structures has been challenging since the start of structural biology. Making use of anomalous diffraction of natively present elements, such as sulfur and phosphorus, for phasing has been possible for some systems, but hindered by the necessity to access longer X-ray wavelengths in order to make most use of the anomalous scattering contributions of these elements. Presented here are the results from a first successful experimental phasing study of a macromolecular crystal structure at a wavelength close to the sulfur K edge. This has been made possible by the in-vacuum setup and the long-wavelength optimised experimental setup at the I23 beamline at Diamond Light Source. In these early commissioning experiments only standard data collection and processing procedures have been applied, in particular no dedicated absorption correction has been used. Nevertheless the success of the experiment demonstrates that the capability to extract phase information can be even further improved once data collection protocols and data processing have been optimised.

An epistemology on the nature of polymers.

PubMed

Laridjani, Mortéza; Leboucher, Pierre

2014-01-01

Liquids have neither a periodic structure nor the completely random character of gases therefore the detailed study of their x-ray scattering diagram encounters many difficulties. The idea of periodic regularity in molecules of liquid polymers has been an attractive proposition for the simple interpretation of liquid polymer x-ray diagrams. The categorisation of polymer substances as being between a crystal phase with a perfect order and an amorphous disordered state is an over simplification of the complex reality. For obtaining structural information, during the early stages of the application of x-ray diffraction, a near crystalline model of the molecular arrangements in liquids was utilised. However, the results from these investigations led to just an approximation of the crystalline state. Our studies have analysed the real image of Fourier space of liquid polymers, for the first time, using anomalous diffractometry. The findings show the precise atomic structure of liquid polymers when transformed, by cooling, to solid polymers. We demonstrate that there is an intermediate ordered structure, characterised by the real full image of Fourier space. This prominent state of matter, an intermediate ordered structure, is defined by a regular unit cell with a five-fold symmetry. These structural atomic studies contribute to a more detailed understanding of the properties of polymers than the traditional studies of the degree of crystallinity.

Inverse estimation of the spheroidal particle size distribution using Ant Colony Optimization algorithms in multispectral extinction technique

NASA Astrophysics Data System (ADS)

He, Zhenzong; Qi, Hong; Wang, Yuqing; Ruan, Liming

2014-10-01

Four improved Ant Colony Optimization (ACO) algorithms, i.e. the probability density function based ACO (PDF-ACO) algorithm, the Region ACO (RACO) algorithm, Stochastic ACO (SACO) algorithm and Homogeneous ACO (HACO) algorithm, are employed to estimate the particle size distribution (PSD) of the spheroidal particles. The direct problems are solved by the extended Anomalous Diffraction Approximation (ADA) and the Lambert-Beer law. Three commonly used monomodal distribution functions i.e. the Rosin-Rammer (R-R) distribution function, the normal (N-N) distribution function, and the logarithmic normal (L-N) distribution function are estimated under dependent model. The influence of random measurement errors on the inverse results is also investigated. All the results reveal that the PDF-ACO algorithm is more accurate than the other three ACO algorithms and can be used as an effective technique to investigate the PSD of the spheroidal particles. Furthermore, the Johnson's SB (J-SB) function and the modified beta (M-β) function are employed as the general distribution functions to retrieve the PSD of spheroidal particles using PDF-ACO algorithm. The investigation shows a reasonable agreement between the original distribution function and the general distribution function when only considering the variety of the length of the rotational semi-axis.

Retrieval of spheroid particle size distribution from spectral extinction data in the independent mode using PCA approach

NASA Astrophysics Data System (ADS)

Tang, Hong; Lin, Jian-Zhong

2013-01-01

An improved anomalous diffraction approximation (ADA) method is presented for calculating the extinction efficiency of spheroids firstly. In this approach, the extinction efficiency of spheroid particles can be calculated with good accuracy and high efficiency in a wider size range by combining the Latimer method and the ADA theory, and this method can present a more general expression for calculating the extinction efficiency of spheroid particles with various complex refractive indices and aspect ratios. Meanwhile, the visible spectral extinction with varied spheroid particle size distributions and complex refractive indices is surveyed. Furthermore, a selection principle about the spectral extinction data is developed based on PCA (principle component analysis) of first derivative spectral extinction. By calculating the contribution rate of first derivative spectral extinction, the spectral extinction with more significant features can be selected as the input data, and those with less features is removed from the inversion data. In addition, we propose an improved Tikhonov iteration method to retrieve the spheroid particle size distributions in the independent mode. Simulation experiments indicate that the spheroid particle size distributions obtained with the proposed method coincide fairly well with the given distributions, and this inversion method provides a simple, reliable and efficient method to retrieve the spheroid particle size distributions from the spectral extinction data.

An Epistemology on the Nature of Polymers

PubMed Central

Laridjani, Mortéza; Leboucher, Pierre

2014-01-01

Liquids have neither a periodic structure nor the completely random character of gases therefore the detailed study of their x-ray scattering diagram encounters many difficulties. The idea of periodic regularity in molecules of liquid polymers has been an attractive proposition for the simple interpretation of liquid polymer x-ray diagrams. The categorisation of polymer substances as being between a crystal phase with a perfect order and an amorphous disordered state is an over simplification of the complex reality. For obtaining structural information, during the early stages of the application of x-ray diffraction, a near crystalline model of the molecular arrangements in liquids was utilised. However, the results from these investigations led to just an approximation of the crystalline state. Our studies have analysed the real image of Fourier space of liquid polymers, for the first time, using anomalous diffractometry. The findings show the precise atomic structure of liquid polymers when transformed, by cooling, to solid polymers. We demonstrate that there is an intermediate ordered structure, characterised by the real full image of Fourier space. This prominent state of matter, an intermediate ordered structure, is defined by a regular unit cell with a five-fold symmetry. These structural atomic studies contribute to a more detailed understanding of the properties of polymers than the traditional studies of the degree of crystallinity. PMID:25329440

Anomalous absorption of isolated silver nanoparticulate films in visible region of electromagnetic field.

PubMed

Kim, Sang Woo; Hui, Bang Jae; Bae, Dong-Sik

2008-02-01

Anomalous absorption of isolated silver nanoparticulate films with different morphological patterns prepared by the wet colloidal route and followed by thermal treatment were investigated. A polymer embedded silver nanoparticulate film thermally treated at 200 degrees C showed maximum absorbance at approximately 412 nm. The peak position of the surface plasmon band was slightly different but still consistent with theoretical prediction derived by the Mie theory. An isolated nanopariculate film thermally treated at 300 degrees C showed anomalous absorption. Its maximum absorption band was shifted to green regime of 506.9 nm and the bandwidth at half-maximum absorbance of the surface plasmon band was greatly broadened. The plasmon band and its bandwidth were much deviated compared to the theoretical prediction calculated for the silver nanoparticles in the surrounding medium of air and poly(vinyl pyrrolidone) or soda-lime-silica glass. Even though there was no significant growth of silver nanoparticles during thermal treatment at 300 degrees C, the anomalous absorption was observed. The anomalous absorption was not attributed to effects of particle shape and size but to effects of pores induced by development of a great number of pores in the nanoparticulate film. The anomalous absorption greatly decreased with increase in heating temperature from 400 degrees C to 500 degrees C. The extraordinary plasmon damping of the isolated film decreased and the plasmon absorption band was re-shifted to violet regime of 416 nm because of large decrease in size of particles with dramatic change of pore morphology from circular pores with rim to small continuous pores induced by spontaneous formation of new silver nanoparticles.

The Adler D-function for N = 1 SQCD regularized by higher covariant derivatives in the three-loop approximation

NASA Astrophysics Data System (ADS)

Kataev, A. L.; Kazantsev, A. E.; Stepanyantz, K. V.

2018-01-01

We calculate the Adler D-function for N = 1 SQCD in the three-loop approximation using the higher covariant derivative regularization and the NSVZ-like subtraction scheme. The recently formulated all-order relation between the Adler function and the anomalous dimension of the matter superfields defined in terms of the bare coupling constant is first considered and generalized to the case of an arbitrary representation for the chiral matter superfields. The correctness of this all-order relation is explicitly verified at the three-loop level. The special renormalization scheme in which this all-order relation remains valid for the D-function and the anomalous dimension defined in terms of the renormalized coupling constant is constructed in the case of using the higher derivative regularization. The analytic expression for the Adler function for N = 1 SQCD is found in this scheme to the order O (αs2). The problem of scheme-dependence of the D-function and the NSVZ-like equation is briefly discussed.

Distance scaling of electric-field noise in a surface-electrode ion trap

NASA Astrophysics Data System (ADS)

Sedlacek, J. A.; Greene, A.; Stuart, J.; McConnell, R.; Bruzewicz, C. D.; Sage, J. M.; Chiaverini, J.

2018-02-01

We investigate anomalous ion-motional heating, a limitation to multiqubit quantum-logic gate fidelity in trapped-ion systems, as a function of ion-electrode separation. Using a multizone surface-electrode trap in which ions can be held at five discrete distances from the metal electrodes, we measure power-law dependencies of the electric-field noise experienced by the ion on the ion-electrode distance d . We find a scaling of approximately d-4 regardless of whether the electrodes are at room temperature or cryogenic temperature, despite the fact that the heating rates are approximately two orders of magnitude smaller in the latter case. Through auxiliary measurements using the application of noise to the electrodes, we rule out technical limitations to the measured heating rates and scalings. We also measure the frequency scaling of the inherent electric-field noise close to 1 /f at both temperatures. These measurements eliminate from consideration anomalous-heating models which do not have a d-4 distance dependence, including several microscopic models of current interest.

Optical Properties of Metal-Dielectric Structures Based on Photon-Crystal Opal Matrices

NASA Astrophysics Data System (ADS)

Vanin, A. I.; Lukin, A. E.; Romanov, S. G.; Solovyev, V. G.; Khanin, S. D.; Yanikov, M. V.

2018-04-01

Optical properties of novel metal-dielectric nanocomposite materials based on opal matrices have been investigated. The position of optical resonances of nanocomposites, obtained by embedding of silver into the opal matrix by the electrothermodiffusion method, is explained by the Bragg diffraction, and an asymmetric form of resonance curves is attributed to the Fano resonance. An anomalous transmission and absorption of light by hybrid plasmon-photonic layered heterostructures, which is apparently associated with excitation of surface plasmon-polaritons, propagating along "metal-dielectric" interfaces, was revealed.

Anomalous elastic response of silicon to uniaxial shock compression on nanosecond time scales.

PubMed

Loveridge-Smith, A; Allen, A; Belak, J; Boehly, T; Hauer, A; Holian, B; Kalantar, D; Kyrala, G; Lee, R W; Lomdahl, P; Meyers, M A; Paisley, D; Pollaine, S; Remington, B; Swift, D C; Weber, S; Wark, J S

2001-03-12

We have used x-ray diffraction with subnanosecond temporal resolution to measure the lattice parameters of orthogonal planes in shock compressed single crystals of silicon (Si) and copper (Cu). Despite uniaxial compression along the (400) direction of Si reducing the lattice spacing by nearly 11%, no observable changes occur in planes with normals orthogonal to the shock propagation direction. In contrast, shocked Cu shows prompt hydrostaticlike compression. These results are consistent with simple estimates of plastic strain rates based on dislocation velocity data.

Carbynes - Carriers of primordial noble gases in meteorites

NASA Technical Reports Server (NTRS)

Whittaker, A. G.; Watts, E. J.; Lewis, R. S.; Anders, E.

1980-01-01

Five carbynes (triply bonded allotropes of carbon) have been found by electron diffraction in the Allende and Murchison carbonaceous chondrites: carbon VI, VIII, X, XI, and (tentatively) XII. From the isotopic composition of the associated noble-gas components, it appears that the carbynes in Allende (C3V chondrite) are local condensates from the solar nebula, whereas at least two carbynes in Murchison (C2 chondrite) are of exotic, presolar origin. They may be dust grains that condensed in stellar envelopes and trapped isotropically anomalous matter from stellar nucleosynthesis.

Anomalous properties of the acoustic excitations in glasses on the mesoscopic length scale.

PubMed

Monaco, Giulio; Mossa, Stefano

2009-10-06

The low-temperature thermal properties of dielectric crystals are governed by acoustic excitations with large wavelengths that are well described by plane waves. This is the Debye model, which rests on the assumption that the medium is an elastic continuum, holds true for acoustic wavelengths large on the microscopic scale fixed by the interatomic spacing, and gradually breaks down on approaching it. Glasses are characterized as well by universal low-temperature thermal properties that are, however, anomalous with respect to those of the corresponding crystalline phases. Related universal anomalies also appear in the low-frequency vibrational density of states and, despite a longstanding debate, remain poorly understood. By using molecular dynamics simulations of a model monatomic glass of extremely large size, we show that in glasses the structural disorder undermines the Debye model in a subtle way: The elastic continuum approximation for the acoustic excitations breaks down abruptly on the mesoscopic, medium-range-order length scale of approximately 10 interatomic spacings, where it still works well for the corresponding crystalline systems. On this scale, the sound velocity shows a marked reduction with respect to the macroscopic value. This reduction turns out to be closely related to the universal excess over the Debye model prediction found in glasses at frequencies of approximately 1 THz in the vibrational density of states or at temperatures of approximately 10 K in the specific heat.

Crystallization and preliminary crystallographic characterization of the origin-binding domain of the bacteriophage λ O replication initiator

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

Struble, E. B., E-mail: evi.struble@nist.gov; Department of Biochemistry and Molecular Biology, Johns Hopkins Bloomberg School of Public Health, Baltimore, MD 21205; Center for Advanced Research in Biotechnology/NIST, 9600 Gudelsky Drive, Rockville, MD 20850

2007-06-01

Crystallization and preliminary diffraction data of the N-terminal 19–139 fragment of the origin-binding domain of bacteriophage λ O replication initiator are reported. The bacteriophage λ O protein binds to the λ replication origin (oriλ) and serves as the primary replication initiator for the viral genome. The binding energy derived from the binding of O to oriλ is thought to help drive DNA opening to facilitate initiation of DNA replication. Detailed understanding of this process is severely limited by the lack of high-resolution structures of O protein or of any lambdoid phage-encoded paralogs either with or without DNA. The production ofmore » crystals of the origin-binding domain of λ O that diffract to 2.5 Å is reported. Anomalous dispersion methods will be used to solve this structure.« less

Pronounced pre-martensitic anomaly in the magnetization on Ni2MnGa thin films

NASA Astrophysics Data System (ADS)

Neckel, I. T.; Müller, C.; Nobrega, K. Z.; Dartora, C. A.; Schreiner, W. H.; Mosca, D. H.

2018-05-01

We have prepared [110]-textured Ni2MnGa thin films exhibiting an unusual pre-martensitic transition accompanied by an extremely large magnetization change. The thin films were grown by molecular beam epitaxy directly on epi-ready GaAs(111)B. Crystalline structure was investigated in situ by reflection high-energy electron diffraction (RHEED) and ex situ by x-ray diffraction (XRD) and transmission electron microscopy (TEM). The results show that the film exhibits cubic crystalline structure (L2 1) at room temperature with lattice parameter a = 5.88 Å which undergoes martensitic transition. Magnetic characterization shows ferromagnetic behavior at room temperature with Curie temperature higher than room temperature. Martensitic transformation occurs at TM ∼ 185 K. A phenomenological model based on Landau theory of phase transformation was developed to explain the anomalous pre-martensitic transition at ∼285 K.

Se-SAD serial femtosecond crystallography datasets from selenobiotinyl-streptavidin

PubMed Central

Yoon, Chun Hong; DeMirci, Hasan; Sierra, Raymond G.; Dao, E. Han; Ahmadi, Radman; Aksit, Fulya; Aquila, Andrew L.; Batyuk, Alexander; Ciftci, Halilibrahim; Guillet, Serge; Hayes, Matt J.; Hayes, Brandon; Lane, Thomas J.; Liang, Meng; Lundström, Ulf; Koglin, Jason E.; Mgbam, Paul; Rao, Yashas; Rendahl, Theodore; Rodriguez, Evan; Zhang, Lindsey; Wakatsuki, Soichi; Boutet, Sébastien; Holton, James M.; Hunter, Mark S.

2017-01-01

We provide a detailed description of selenobiotinyl-streptavidin (Se-B SA) co-crystal datasets recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS) for selenium single-wavelength anomalous diffraction (Se-SAD) structure determination. Se-B SA was chosen as the model system for its high affinity between biotin and streptavidin where the sulfur atom in the biotin molecule (C10H16N2O3S) is substituted with selenium. The dataset was collected at three different transmissions (100, 50, and 10%) using a serial sample chamber setup which allows for two sample chambers, a front chamber and a back chamber, to operate simultaneously. Diffraction patterns from Se-B SA were recorded to a resolution of 1.9 Å. The dataset is publicly available through the Coherent X-ray Imaging Data Bank (CXIDB) and also on LCLS compute nodes as a resource for research and algorithm development. PMID:28440794

Linking structural biology with genome research: Beamlines for the Berlin ``Protein Structure Factory'' initiative

NASA Astrophysics Data System (ADS)

Illing, Gerd; Saenger, Wolfram; Heinemann, Udo

2000-06-01

The Protein Structure Factory will be established to characterize proteins encoded by human genes or cDNAs, which will be selected by criteria of potential structural novelty or medical or biotechnological usefulness. It represents an integrative approach to structure analysis combining bioinformatics techniques, automated gene expression and purification of gene products, generation of a biophysical fingerprint of the proteins and the determination of their three-dimensional structures either by NMR spectroscopy or by X-ray diffraction. The use of synchrotron radiation will be crucial to the Protein Structure Factory: high brilliance and tunable wavelengths are prerequisites for fast data collection, the use of small crystals and multiwavelength anomalous diffraction (MAD) phasing. With the opening of BESSY II, direct access to a third-generation XUV storage ring source with excellent conditions is available nearby. An insertion device with two MAD beamlines and one constant energy station will be set up until 2001.

Native phasing of x-ray free-electron laser data for a G protein-coupled receptor.

PubMed

Batyuk, Alexander; Galli, Lorenzo; Ishchenko, Andrii; Han, Gye Won; Gati, Cornelius; Popov, Petr A; Lee, Ming-Yue; Stauch, Benjamin; White, Thomas A; Barty, Anton; Aquila, Andrew; Hunter, Mark S; Liang, Mengning; Boutet, Sébastien; Pu, Mengchen; Liu, Zhi-Jie; Nelson, Garrett; James, Daniel; Li, Chufeng; Zhao, Yun; Spence, John C H; Liu, Wei; Fromme, Petra; Katritch, Vsevolod; Weierstall, Uwe; Stevens, Raymond C; Cherezov, Vadim

2016-09-01

Serial femtosecond crystallography (SFX) takes advantage of extremely bright and ultrashort pulses produced by x-ray free-electron lasers (XFELs), allowing for the collection of high-resolution diffraction intensities from micrometer-sized crystals at room temperature with minimal radiation damage, using the principle of "diffraction-before-destruction." However, de novo structure factor phase determination using XFELs has been difficult so far. We demonstrate the ability to solve the crystallographic phase problem for SFX data collected with an XFEL using the anomalous signal from native sulfur atoms, leading to a bias-free room temperature structure of the human A 2A adenosine receptor at 1.9 Å resolution. The advancement was made possible by recent improvements in SFX data analysis and the design of injectors and delivery media for streaming hydrated microcrystals. This general method should accelerate structural studies of novel difficult-to-crystallize macromolecules and their complexes.

Se-SAD serial femtosecond crystallography datasets from selenobiotinyl-streptavidin

NASA Astrophysics Data System (ADS)

Yoon, Chun Hong; Demirci, Hasan; Sierra, Raymond G.; Dao, E. Han; Ahmadi, Radman; Aksit, Fulya; Aquila, Andrew L.; Batyuk, Alexander; Ciftci, Halilibrahim; Guillet, Serge; Hayes, Matt J.; Hayes, Brandon; Lane, Thomas J.; Liang, Meng; Lundström, Ulf; Koglin, Jason E.; Mgbam, Paul; Rao, Yashas; Rendahl, Theodore; Rodriguez, Evan; Zhang, Lindsey; Wakatsuki, Soichi; Boutet, Sébastien; Holton, James M.; Hunter, Mark S.

2017-04-01

We provide a detailed description of selenobiotinyl-streptavidin (Se-B SA) co-crystal datasets recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS) for selenium single-wavelength anomalous diffraction (Se-SAD) structure determination. Se-B SA was chosen as the model system for its high affinity between biotin and streptavidin where the sulfur atom in the biotin molecule (C10H16N2O3S) is substituted with selenium. The dataset was collected at three different transmissions (100, 50, and 10%) using a serial sample chamber setup which allows for two sample chambers, a front chamber and a back chamber, to operate simultaneously. Diffraction patterns from Se-B SA were recorded to a resolution of 1.9 Å. The dataset is publicly available through the Coherent X-ray Imaging Data Bank (CXIDB) and also on LCLS compute nodes as a resource for research and algorithm development.

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

Hunter, Mark S.; Yoon, Chun Hong; DeMirci, Hasan

Structural information about biological macromolecules near the atomic scale provides important insight into the functions of these molecules. To date, X-ray crystallography has been the predominant method used for macromolecular structure determination. However, challenges exist when solving structures with X-rays, including the phase problem and radiation damage. X-ray-free electron lasers (X-ray FELs) have enabled collection of diffraction information before the onset of radiation damage, yet the majority of structures solved at X-ray FELs have been phased using external information via molecular replacement. De novo phasing at X-ray FELs has proven challenging due in part to per-pulse variations in intensity andmore » wavelength. Here we report the solution of a selenobiotinyl-streptavidin structure using phases obtained by the anomalous diffraction of selenium measured at a single wavelength (Se-SAD) at the Linac Coherent Light Source. Finally, our results demonstrate Se-SAD, routinely employed at synchrotrons for novel structure determination, is now possible at X-ray FELs.« less

Native SAD is maturing

PubMed Central

Rose, John P.; Wang, Bi-Cheng; Weiss, Manfred S.

2015-01-01

Native SAD phasing uses the anomalous scattering signal of light atoms in the crystalline, native samples of macromolecules collected from single-wavelength X-ray diffraction experiments. These atoms include sodium, magnesium, phosphorus, sulfur, chlorine, potassium and calcium. Native SAD phasing is challenging and is critically dependent on the collection of accurate data. Over the past five years, advances in diffraction hardware, crystallographic software, data-collection methods and strategies, and the use of data statistics have been witnessed which allow ‘highly accurate data’ to be routinely collected. Today, native SAD sits on the verge of becoming a ‘first-choice’ method for both de novo and molecular-replacement structure determination. This article will focus on advances that have caught the attention of the community over the past five years. It will also highlight both de novo native SAD structures and recent structures that were key to methods development. PMID:26175902

Crystal Structure of the Caged Magnetic Compound DyFe2Zn20 at Low Temperature Magnetic Ordering State

NASA Astrophysics Data System (ADS)

Kishii, Nobuya; Tateno, Shota; Ohashi, Masashi; Isikawa, Yosikazu

We have carried out X-ray powder diffraction and thermal expansion measurements of the caged magnetic compound DyFe2Zn20. Even though a strong magnetic anisotropy exists in the magnetization and magnetic susceptibility due to strong exchange interaction between Fe and Dy, almost all X-ray powder diffraction peaks at 14 K correspond to Bragg reflections of the cubic structural models not only at room temperature paramagnetic state but also at low temperature magnetic ordering state. Although the temperature change of the lattice constant is isotropic, an anomalous behavior was observed in the thermal expansion coefficient around 15 K, while the anomaly around TC = 53 K is not clear. The results indicate that the volume change is not caused by the ferromagnetic interaction between Fe and Dy but by the exchange interaction between two Dy ions.

Successive field-induced transitions in BiFeO 3 around room temperature

DOE PAGES

Kawachi, Shiro; Miyake, Atsushi; Ito, Toshimitsu; ...

2017-07-21

The effects of high magnetic fields applied perpendicular to the spontaneous ferroelectric polarization on single crystals of BiFeO 3 were investigated in this paper through magnetization, magnetostriction, and neutron diffraction measurements. The magnetostriction measurements revealed lattice distortion of 2 x 10 -5 during the reorientation process of the cycloidal spin order by applied magnetic fields. Furthermore, anomalous changes in magnetostriction and electric polarization at a larger field demonstrate an intermediate phase between cycloidal and canted antiferromagnetic states, where a large magnetoelectric effect was observed. Neutron diffraction measurements clarified that incommensurate spin modulation along the [110] hex direction in the cycloidalmore » phase becomes Q = 0 commensurate along this direction in the intermediate phase. Finally, theoretical calculations based on the standard spin Hamiltonian of this material suggest an antiferromagnetic cone-type spin order in the intermediate phase.« less

The hydrocarbon accumulations mapping in crystalline rocks by mobile geophysical methods

NASA Astrophysics Data System (ADS)

Nesterenko, A.

2013-05-01

Sedimentary-migration origin theory of hydrocarbons dominates nowadays. However, a significant amount of hydrocarbon deposits were discovered in the crystalline rocks, which corroborates the theory of non-organic origin of hydrocarbons. During the solving of problems of oil and gas exploration in crystalline rocks and arrays so-called "direct" methods can be used. These methods include geoelectric methods of forming short-pulsed electromagnetic field (FSPEF) and vertical electric-resonance sounding (VERS) (FSPEF-VERS express-technology). Use of remote Earth sounding (RES) methods is also actual. These mobile technologies are extensively used during the exploration of hydrocarbon accumulations in crystalline rocks, including those within the Ukrainian crystalline shield. The results of explorations Four anomalous geoelectric zones of "gas condensate reservoir" type were quickly revealed as a result of reconnaissance prospecting works (Fig. 1). DTA "Obukhovychi". Anomaly was traced over a distance of 4 km. Approximate area is 12.0 km2. DTA"Korolevskaya". Preliminary established size of anomalous zone is 10.0 km2. The anomalous polarized layers of gas and gas-condensate type were determined. DTA "Olizarovskaya". Approximate size of anomaly is about 56.0 km2. This anomaly is the largest and the most intense. DTA "Druzhba". Preliminary estimated size of anomaly is 16.0 km2. Conclusions Long experience of a successful application of non-classical geoelectric methods for the solving of variety of practical tasks allow one to state their contribution to the development of a new paradigm of geophysical researches. Simultaneous usage of the remote sensing data processing and interpretation method and FSPEF and VERS technologies can essentially optimize and speed up geophysical work. References 1. S.P. Levashov. Detection and mapping of anomalies of "hydrocarbon deposit" type in the fault zones of crystalline arrays by geoelectric methods. / S.P. Levashov, N.A. Yakymchuk, I.N. Korchagin, V.V. Prilukov, J.N. Yakymchuk / / Oil. Gas. Novations. - 2011/4. - P. 10-17. Introduction. (in Russian); Fig. 1. The map of "gas condensate reservoir" type anomalous geoelectric zones on the area of human settlements Malin: 1 - a scale of the intensity of anomalous response, 2 - the zones of tectonic disturbances.

Interpretation of electron diffraction patterns from amorphous and fullerene-like carbon allotropes.

PubMed

Czigány, Zsolt; Hultman, Lars

2010-06-01

The short range order in amorphous and fullerene-like carbon compounds has been characterized by selected area electron diffraction (SAED) patterns and compared with simulations of model nanoclusters. Broad rings in SAED pattern from fullerene-like CN(x) at approximately 1.2, approximately 2, and approximately 3.5A indicate short-range order similar to that in graphite, but peak shifts indicate sheet curvature in agreement with high-resolution transmission electron microscopy images. Fullerene-like CP(x) exhibits rings at approximately 1.6 and 2.6A, which can be explained if it consists of fragments with short-range order and high curvature similar to that of C(20). Copyright 2010 Elsevier B.V. All rights reserved.

Higher-order harmonics of limited diffraction Bessel beams

PubMed

Ding; Lu

2000-03-01

We investigate theoretically the nonlinear propagation of the limited diffraction Bessel beam in nonlinear media, under the successive approximation of the KZK equation. The result shows that the nth-order harmonic of the Bessel beam, like its fundamental component, is radially limited diffracting, and that the main beamwidth of the nth-order harmonic is exactly 1/n times that of the fundamental.

Fourier optics of constant-thickness three-dimensional objects on the basis of diffraction models

NASA Astrophysics Data System (ADS)

Chugui, Yu. V.

2017-09-01

Results of investigations of diffraction phenomena on constant-thickness three-dimensional objects with flat inner surfaces (thick plates) are summarized on the basis of our constructive theory of their calculation as applied to dimensional inspection. It is based on diffraction models of 3D objects with the use of equivalent diaphragms (distributions), which allow the Kirchhoff-Fresnel approximation to be effectively used. In contrast to available rigorous and approximate methods, the present approach does not require cumbersome calculations; it is a clearly arranged method, which ensures sufficient accuracy for engineering applications. It is found that the fundamental diffraction parameter for 3D objects of constant thickness d is the critical diffraction angle {θ _{cr}} = √ {λ /d} at which the effect of three-dimensionality on the spectrum of the 3D object becomes appreciable. Calculated Fraunhofer diffraction patterns (spectra) and images of constant-thickness 3D objects with absolutely absorbing, absolutely reflecting, and gray internal faces are presented. It is demonstrated that selection of 3D object fragments can be performed by choosing an appropriate configuration of the wave illuminating the object (plane normal or inclined waves, spherical waves).

Engineering the quantum anomalous Hall effect in graphene with uniaxial strains

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

Diniz, G. S., E-mail: ginetom@gmail.com; Guassi, M. R.; Qu, F.

2013-12-28

We theoretically investigate the manipulation of the quantum anomalous Hall effect (QAHE) in graphene by means of the uniaxial strain. The values of Chern number and Hall conductance demonstrate that the strained graphene in presence of Rashba spin-orbit coupling and exchange field, for vanishing intrinsic spin-orbit coupling, possesses non-trivial topological phase, which is robust against the direction and modulus of the strain. Besides, we also find that the interplay between Rashba and intrinsic spin-orbit couplings results in a topological phase transition in the strained graphene. Remarkably, as the strain strength is increased beyond approximately 7%, the critical parameters of themore » exchange field for triggering the quantum anomalous Hall phase transition show distinct behaviors—decrease (increase) for strains along zigzag (armchair) direction. Our findings open up a new platform for manipulation of the QAHE by an experimentally accessible strain deformation of the graphene structure, with promising application on novel quantum electronic devices with high efficiency.« less

ERTS-1 anomalous dark patches

NASA Technical Reports Server (NTRS)

Strong, A. E. (Principal Investigator)

1973-01-01

The author has identified the following significant results. Through combined use of imagery from ERTS-1 and NOAA-2 satellites was found that when the sun elevation exceeds 55 degrees, the ERTS-1 imagery is subject to considerable contamination by sunlight even though the actual specular point is nearly 300 nautical miles from nadir. Based on sea surface wave slope information, a wind speed of 10 knots will theoretically provide approximately 0.5 percent incident solar reflectance under observed ERTS multispectral scanner detectors. This reflectance nearly doubles under the influence of a 20 knot wind. The most pronounced effect occurs in areas of calm water where anomalous dark patches are observed. Calm water at distances from the specular point found in ERTS scenes will reflect no solar energy to the multispectral scanner, making these regions stand out as dark areas in all bands in an ocean scene otherwise comprosed by a general diffuse sunlight from rougher ocean surfaces. Anomalous dark patches in the outer parts of the glitter zones may explain the unusual appearance of some scenes.

Preliminary X-ray diffraction analysis of CfaA, a molecular chaperone essential for the assembly of CFA/I fimbriae of human enterotoxigenic Escherichia coli.

PubMed

Bao, Rui; Esser, Lothar; Poole, Steven; McVeigh, Annette; Chen, Yu Xing; Savarino, Stephen J; Xia, Di

2014-02-01

Understanding of pilus bioassembly in Gram-negative bacteria stems mainly from studies of P pili and type 1 fimbriae of uropathogenic Escherichia coli, which are mediated by the classic chaperone-usher pathway (CUP). However, CFA/I fimbriae, a class 5 fimbria and intestinal colonization factor for enterotoxigenic E. coli (ETEC), are proposed to assemble via the alternate chaperone pathway (ACP). Both CUP and ACP fimbrial bioassembly pathways require the function of a periplasmic chaperone, but their corresponding proteins share very low similarity in primary sequence. Here, the crystallization of the CFA/I periplasmic chaperone CfaA by the hanging-drop vapor-diffusion method is reported. X-ray diffraction data sets were collected from a native CfaA crystal to 2 Å resolution and to 1.8 and 2.8 Å resolution, respectively, from a lead and a platinum derivative. These crystals displayed the symmetry of space group C2, with unit-cell parameters a = 103.6, b = 28.68, c = 90.60 Å, β = 119.7°. Initial phases were derived from multiple isomorphous replacement with anomalous scattering experiments using the data from the platinum and lead derivatives. This resulted in an interpretable electron-density map showing one CfaA molecule in an asymmetric unit. Sequence assignments were aided by anomalous signals from the heavy-atom derivatives. Refinement of the atomic model of CfaA is ongoing, which is expected to further understanding of the essential aspects and allowable variations in tertiary structure of the greater family of chaperones involved in chaperone-usher mediated bioassembly.

Time-lapse anomalous X-ray diffraction shows how Fe(2+) substrate ions move through ferritin protein nanocages to oxidoreductase sites.

PubMed

Pozzi, Cecilia; Di Pisa, Flavio; Lalli, Daniela; Rosa, Camilla; Theil, Elizabeth; Turano, Paola; Mangani, Stefano

2015-04-01

Ferritin superfamily protein cages reversibly synthesize internal biominerals, Fe2O3·H2O. Fe(2+) and O2 (or H2O2) substrates bind at oxidoreductase sites in the cage, initiating biomineral synthesis to concentrate iron and prevent potentially toxic reactions products from Fe(2+)and O2 or H2O2 chemistry. By freezing ferritin crystals of Rana catesbeiana ferritin M (RcMf) at different time intervals after exposure to a ferrous salt, a series of high-resolution anomalous X-ray diffraction data sets were obtained that led to crystal structures that allowed the direct observation of ferrous ions entering, moving along and binding at enzyme sites in the protein cages. The ensemble of crystal structures from both aerobic and anaerobic conditions provides snapshots of the iron substrate bound at different cage locations that vary with time. The observed differential occupation of the two iron sites in the enzyme oxidoreductase centre (with Glu23 and Glu58, and with Glu58, His61 and Glu103 as ligands, respectively) and other iron-binding sites (with Glu53, His54, Glu57, Glu136 and Asp140 as ligands) reflects the approach of the Fe(2+) substrate and its progression before the enzymatic cycle 2Fe(2+) + O2 → Fe(3+)-O-O-Fe(3+) → Fe(3+)-O(H)-Fe(3+) and turnover. The crystal structures also revealed different Fe(2+) coordination compounds bound to the ion channels located at the threefold and fourfold symmetry axes of the cage.

NLO QCD effective field theory analysis of W +W - production at the LHC including fermionic operators

DOE PAGES

Baglio, Julien; Dawson, Sally; Lewis, Ian M.

2017-10-03

In this paper, we study the impact of anomalous gauge boson and fermion couplings on the production of W +W - pairs at the LHC. Helicity amplitudes are presented separately to demonstrate the sources of new physics contributions and the impact of QCD and electroweak corrections. The QCD corrections have important effects on the fits to anomalous couplings, in particular when one W boson is longitudinally polarized and the other is transversely polarized. In effective field theory language, we demonstrate that the dimension-6 approximation to constraining new physics effects in W +W - pair production fails at p T ~more » 500 - 1000 GeV.« less

NLO QCD effective field theory analysis of W +W - production at the LHC including fermionic operators

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

Baglio, Julien; Dawson, Sally; Lewis, Ian M.

In this paper, we study the impact of anomalous gauge boson and fermion couplings on the production of W +W - pairs at the LHC. Helicity amplitudes are presented separately to demonstrate the sources of new physics contributions and the impact of QCD and electroweak corrections. The QCD corrections have important effects on the fits to anomalous couplings, in particular when one W boson is longitudinally polarized and the other is transversely polarized. In effective field theory language, we demonstrate that the dimension-6 approximation to constraining new physics effects in W +W - pair production fails at p T ~more » 500 - 1000 GeV.« less

Discontinuity-free edge-diffraction model for characterization of focused wave fields.

PubMed

Sedukhin, Andrey G

2010-03-01

A model of discontinuity-free edge diffraction is proposed that is valid in the framework of the scalar Debye approximation and describes the formation process and approximate structure of the stationary diffracted field of a monochromatic converging spherical wave of limited angular opening throughout the whole space about the focus. The field is represented semianalytically in terms of the sum of a direct quasi-spherical wave and two edge quasi-conical waves of the zeroth and first order. The angular spectrum amplitudes of all these waves have smooth continuous variations of the real and imaginary parts in polar angle and radius, the separable nonanalytic functions defining the polar-angle variations of the amplitudes being found by optimization techniques.

The Anomalous Low State of LMC X-3

NASA Technical Reports Server (NTRS)

Smale, A. P.; Boyd, P. T.; Markwardt, C. B.

2009-01-01

Archival RXTE ASM and PCA observations of the black hole binary LMC X-3 reveal a dramatic and extended low state lasting from December 8, 2003 until March 18, 2004, unprecedented both in its Low luminosity (Lx(2-10keV)=4.2x 1035 ergs s-1, approximately 4 times fainter than ever before seen from LMC X-3 in its low/hard state, and representing 0.15% of its X-ray luminosity during the high/soft state); and Long duration (approximately equal to 100 days, as compared with 5-20 days for 'normal' low/hard state excursions). During this anomalous low state no significant variability is observed on timescales of days-weeks, and the spectrum is well described by a simple power law with index 1.7 plus or minus 0.2. We examine the variability characteristics of LMC X-3 before and after this event using conventional and topological methods, and show that with the exception of the anomalous low state itself the long-term behavior of the source in topological phase space can be completely described in terms of a well-understood nonlinear dynamics system known as the Duffing oscillator, implying that the accretion disk in LMC X-3 is a driven, dissipative system with two solutions competing for control of its time evolution. This work shows that dynamical information and constraints revealed by topological analysis methods can provide a valuable addition to traditional studies of accretion disk behavior.

Crystallization and X-ray diffraction analysis of a putative bacterial class I labdane-related diterpene synthase.

PubMed

Serrano-Posada, Hugo; Centeno-Leija, Sara; Rojas-Trejo, Sonia; Stojanoff, Vivian; Rodríguez-Sanoja, Romina; Rudiño-Piñera, Enrique; Sánchez, Sergio

2015-09-01

Labdane-related diterpenoids are natural products with potential pharmaceutical applications that are rarely found in bacteria. Here, a putative class I labdane-related diterpene synthase (LrdC) identified by genome mining in a streptomycete was successfully crystallized using the microbatch method. Crystals of the LrdC enzyme were obtained in a holo form with its natural cofactor Mg(2+) (LrdC-Mg(2+)) and in complex with inorganic pyrophosphate (PPi) (LrdC-Mg(2+)-PPi). Crystals of native LrdC-Mg(2+) diffracted to 2.50 Å resolution and belonged to the trigonal space group P3221, with unit-cell parameters a = b = 107.1, c = 89.2 Å. Crystals of the LrdC-Mg(2+)-PPi complex grown in the same conditions as the native enzyme with PEG 8000 diffracted to 2.36 Å resolution and also belonged to the trigonal space group P3221. Crystals of the LrdC-Mg(2+)-PPi complex grown in a second crystallization condition with PEG 3350 diffracted to 2.57 Å resolution and belonged to the monoclinic space group P21, with unit-cell parameters a = 49.9, b = 104.1, c = 66.5 Å, β = 111.4°. The structure was determined by the single-wavelength anomalous dispersion (SAD) technique using the osmium signal from a potassium hexachloroosmate (IV) derivative.

Tunneling effects in electromagnetic wave scattering by nonspherical particles: A comparison of the Debye series and physical-geometric optics approximations

NASA Astrophysics Data System (ADS)

Bi, Lei; Yang, Ping

2016-07-01

The accuracy of the physical-geometric optics (PG-O) approximation is examined for the simulation of electromagnetic scattering by nonspherical dielectric particles. This study seeks a better understanding of the tunneling effect on the phase matrix by employing the invariant imbedding method to rigorously compute the zeroth-order Debye series, from which the tunneling efficiency and the phase matrix corresponding to the diffraction and external reflection are obtained. The tunneling efficiency is shown to be a factor quantifying the relative importance of the tunneling effect over the Fraunhofer diffraction near the forward scattering direction. Due to the tunneling effect, different geometries with the same projected cross section might have different diffraction patterns, which are traditionally assumed to be identical according to the Babinet principle. For particles with a fixed orientation, the PG-O approximation yields the external reflection pattern with reasonable accuracy, but ordinarily fails to predict the locations of peaks and minima in the diffraction pattern. The larger the tunneling efficiency, the worse the PG-O accuracy is at scattering angles less than 90°. If the particles are assumed to be randomly oriented, the PG-O approximation yields the phase matrix close to the rigorous counterpart, primarily due to error cancellations in the orientation-average process. Furthermore, the PG-O approximation based on an electric field volume-integral equation is shown to usually be much more accurate than the Kirchhoff surface integral equation at side-scattering angles, particularly when the modulus of the complex refractive index is close to unity. Finally, tunneling efficiencies are tabulated for representative faceted particles.

Sea Level, Land Motion, and the Anomalous Tide at Churchill, Hudson Bay

NASA Astrophysics Data System (ADS)

Ray, R. D.

2015-12-01

The importance of the tide gauge at Churchill, Manitoba, cannot be overstated. It is the only permanently operating tide gauge in the central Canadian Arctic, and it sits on a prime spot for monitoring the mantle's rebound from the Laurentide ice loss. Yet interpretation of the sea-level time series at Churchill has long been problematic, going back even to early work by Gutenberg in the 1940s. The long-term relative sea-level rates are inconsistent: approximately -4, -19, -5 ± 1 mm/y for the periods 1940-1970, 1970-1990, 1990-2014 respectively. Annual mean high water (MHW) and mean low water (MLW) reflect these trends until around 1990, after which MLW leveled off and is now nearly unchanging. Slightly later, around 2000, the semidiurnal tides became very anomalous, with falling amplitudes and slightly increasing phase lags. The amplitude of M2 was approximately 154 cm before 2000; it dropped to about 146 cm by 2010 and reached an all-time low of 142 cm in 2014. Satellite altimeter estimates of the tide in this region, although challenging because of seasonal ice cover, show no comparable M2 changes, so the tidal changes must be localized to the near vicinity of the gauge (or to the gauge itself if caused by a malfunction). On the other hand, altimetry confirms the post-1992 Churchill measurements of mean sea level, thanks to the long time series of land motion measurements obtained at GPS station CHUR, which gives a vertical uplift of 10.1 mm/y. Combining satellite altimeter data with the Churchill tide-gauge data gives an implied vertical crustal rate of about 9.0 ± 0.8 mm/y, in reasonable agreement with the GPS. In summary, we have still anomalous MSL measurements at the Churchill gauge for the intermediate 1970-1990 era, and very anomalous tidal measurements since 2000, but we have apparently quite reliable MSL rates since 1990.

Dynamic theory of neutron diffraction from a moving grating

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

Bushuev, V. A., E-mail: vabushuev@yandex.ru; Frank, A. I.; Kulin, G. V.

2016-01-15

A multiwave dynamic theory of diffraction of ultracold neutrons from a moving phase grating has been developed in the approximation of coupled slowly varying amplitudes of wavefunctions. The effect of the velocity, period, and height of grooves of the grating, as well as the spectral angular distribution of the intensity of incident neurons, on the discrete energy spectrum and the intensity of diffraction reflections of various orders has been analyzed.

X-Ray Diffraction and Imaging Study of Imperfections of Crystallized Lysozyme with Coherent X-Rays

NASA Technical Reports Server (NTRS)

Hu, Zheng-Wei; Chu, Y. S.; Lai, B.; Cai, Z.; Thomas, B. R.; Chernov, A. A.

2003-01-01

Phase-sensitive x-ray diffraction imaging and high angular-resolution diffraction combined with phase contrast radiographic imaging are employed to characterize defects and perfection of a uniformly grown tetragonal lysozyme crystal in symmetric Laue case. The fill width at half-maximum (FWHM) of a 4 4 0 rocking curve measured from the original crystal is approximately 16.7 arcseconds, and defects, which include point defects, line defects, and microscopic domains, have been clearly observed in the diffraction images of the crystal. The observed line defects carry distinct dislocation features running approximately along the <110> growth front, and they have been found to originate mostly at a central growth area and occasionally at outer growth regions. Individual point defects trapped at a crystal nucleus are resolved in the images of high sensitivity to defects. Slow dehydration has led to the broadening of the 4 4 0 rocking curve by a factor of approximately 2.4. A significant change of the defect structure and configuration with drying has been revealed, which suggests the dehydration induced migration and evolution of dislocations and lattice rearrangements to reduce overall strain energy. The sufficient details of the observed defects shed light upon perfection, nucleation and growth, and properties of protein crystals.

Crystallization and x-ray diffraction analysis of a putative bacterial class I labdane-related diterpene synthase [Crysallization and preliminary x-ray diffraction analysis of a bacterial class I labdane-related diterpene synthase

DOE PAGES

Serrano-Posada, Hugo; Centeno-Leija, Sara; Rojas-Trejo, Sonia; ...

2015-08-25

Here, labdane-related diterpenoids are natural products with potential pharmaceutical applications that are rarely found in bacteria. Here, a putative class I labdane-related diterpene synthase (LrdC) identified by genome mining in a streptomycete was successfully crystallized using the microbatch method. Crystals of the LrdC enzyme were obtained in a holo form with its natural cofactor Mg 2+ (LrdC-Mg 2+) and in complex with inorganic pyrophosphate (PP i) (LrdC-Mg 2+–PP i). Crystals of native LrdC-Mg 2+ diffracted to 2.50 Å resolution and belonged to the trigonal space group P3 221, with unit-cell parameters a = b = 107.1, c = 89.2 Å.more » Crystals of the LrdC-Mg 2+–PP i complex grown in the same conditions as the native enzyme with PEG 8000 diffracted to 2.36 Å resolution and also belonged to the trigonal space group P3 221. Crystals of the LrdC-Mg 2+–PP i complex grown in a second crystallization condition with PEG 3350 diffracted to 2.57 Å resolution and belonged to the monoclinic space group P2 1, with unit-cell parameters a = 49.9, b = 104.1, c = 66.5 Å, β = 111.4°. The structure was determined by the single-wavelength anomalous dispersion (SAD) technique using the osmium signal from a potassium hexachloroosmate (IV) derivative.« less

X-ray topography using the forward transmitted beam under multiple-beam diffraction conditions

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

Tsusaka, Y., E-mail: tsusaka@sci.u-hyogo.ac.jp; Takano, H.; Takeda, S.

2016-02-15

X-ray topographs are taken for a sapphire wafer with the [0001] surface normal, as an example, by forward transmitted synchrotron x-ray beams combined with two-dimensional electronic arrays in the x-ray detector having a spatial resolution of 1 μm. They exhibit no shape deformation and no position shift of the dislocation lines on the topographs. Since the topography is performed under multiple-beam diffraction conditions, the topographic images of a single diffraction (two-wave approximation condition) or plural diffractions (six-wave approximation condition) can be recorded without large specimen position changes. As usual Lang topographs, it is possible to determine the Burgers vector ofmore » each dislocation line. Because of high parallelism of the incoming x-rays and linear sensitivity of the electronic arrays to the incident x-rays, the present technique can be used to visualize individual dislocations in single crystals of the dislocation density as high as 1 × 10{sup 5} cm{sup −2}.« less

Propagation of a laser beam in a plasma

NASA Technical Reports Server (NTRS)

Chapman, J. M.; Kevorkian, J.; Steinhauer, L. C.; Vagners, J.

1975-01-01

This paper shows that for a nonabsorbing medium with a prescribed index of refraction, the effects of beam stability, line focusing, and beam distortion can be predicted from simple ray optics. When the paraxial approximation is used, diffraction effects are examined for Gaussian, Lorentzian, and square beams. Most importantly, it is shown that for a Gaussian beam, diffraction effects can be included simply by adding imaginary solutions to the paraxial ray equations. Also presented are several procedures to extend the paraxial approximation so that the solution will have a domain of validity of greater extent.

Higher-order harmonics of general limited diffraction Bessel beams

NASA Astrophysics Data System (ADS)

Ding, De-Sheng; Huang, Jin-Huang

2016-12-01

In this paper, we extensively study the higher-order harmonic generation of the general limited diffraction m-th-order Bessel beam. The analysis is based on successive approximations of the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation. Asymptotic expansions are presented for higher-order harmonic Bessel beams in near and far fields. The validity of asymptotic approximation is also analyzed. The higher-order harmonic of the Bessel beam with the lowest zero-order is taken as a special example. Project supported by the National Natural Science Foundation of China (Grant Nos. 11074038 and 11374051).

Anomalous extinction in index-matched terahertz nanogaps

NASA Astrophysics Data System (ADS)

Jeong, Jeeyoon; Kim, Dasom; Park, Hyeong-Ryeol; Kang, Taehee; Lee, Dukhyung; Kim, Sunghwan; Bahk, Young-Mi; Kim, Dai-Sik

2018-01-01

Slot-type nanogaps have been widely utilized in transmission geometry because of their advantages of exclusive light funneling and exact quantification of near-field enhancement at the gap. For further application of the nanogaps in electromagnetic interactions with various target materials, complementary studies on both transmission and reflection properties of the nanogaps are necessary. Here, we observe an anomalous extinction of terahertz waves interacting with rectangular ring-shaped sub-30 nm wide gaps. Substrate works as an index matching layer for the nanogaps, leading to a stronger field enhancement and increased nonlinearity at the gap under substrate-side illumination. This effect is expressed in reflection as a larger dip at the resonance, caused by destructive interference of the diffracted field from the gap with the reflected beam from the metal. The resulting extinction at the resonance is larger than 60% of the incident power, even without any absorbing material in the whole nanogap structure. The extinction even decreases in the presence of an absorbing medium on top of the nanogaps, suggesting that transmission and reflection from nanogaps might not necessarily represent the absorption of the whole structure.

Pushing the limits of sulfur SAD phasing: de novo structure solution of the N-terminal domain of the ectodomain of HCV E1

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

El Omari, Kamel; Iourin, Oleg; Kadlec, Jan

2014-08-01

The sulfur SAD phasing method was successfully used to determine the structure of the N-terminal domain of HCV E1 from low-resolution diffracting crystals by combining data from 32 crystals. Single-wavelength anomalous dispersion of S atoms (S-SAD) is an elegant phasing method to determine crystal structures that does not require heavy-atom incorporation or selenomethionine derivatization. Nevertheless, this technique has been limited by the paucity of the signal at the usual X-ray wavelengths, requiring very accurate measurement of the anomalous differences. Here, the data collection and structure solution of the N-terminal domain of the ectodomain of HCV E1 from crystals that diffractedmore » very weakly is reported. By combining the data from 32 crystals, it was possible to solve the sulfur substructure and calculate initial maps at 7 Å resolution, and after density modication and phase extension using a higher resolution native data set to 3.5 Å resolution model building was achievable.« less

Venusian atmospheric equilibrium chemistry at the Pioneer Venus anomalous event altitude

NASA Technical Reports Server (NTRS)

Craig, Roger A.

1994-01-01

No convincing explanation for the anomalous behavior of the Atmospheric Structure Experiment temperature sensors at approximately 13 km altitude has been found. It occurred on all of the widely-spaced probes, in a similar fashion. A preliminary effort has been made to determine atmospheric chemical species which might be present at 13 km. The purpose of this effort is to initiate suggestions of possible chemical interactions and to explore the effects of the presence of possible metal reactants including condensation. Equilibrium fractions of chemical species were calculated at a variety of conditions. Baseline calculations were made for the altitudes near 13 km. For comparison calculations were also made at 13 km but with the introduction of plausible metal atoms.

Interruption of Hydrogen Bonding Networks of Water in Carbon Nanotubes Due to Strong Hydration Shell Formation.

PubMed

Oya, Yoshifumi; Hata, Kenji; Ohba, Tomonori

2017-10-24

We present the structures of NaCl aqueous solution in carbon nanotubes with diameters of 1, 2, and 3 nm based on an analysis performed using X-ray diffraction and canonical ensemble Monte Carlo simulations. Anomalously longer nearest-neighbor distances were observed in the electrolyte for the 1-nm-diameter carbon nanotubes; in contrast, in the 2 and 3 nm carbon nanotubes, the nearest-neighbor distances were shorter than those in the bulk electrolyte. We also observed similar properties for water in carbon nanotubes, which was expected because the main component of the electrolyte was water. However, the nearest-neighbor distances of the electrolyte were longer than those of water in all of the carbon nanotubes; the difference was especially pronounced in the 2-nm-diameter carbon nanotubes. Thus, small numbers of ions affected the entire structure of the electrolyte in the nanopores of the carbon nanotubes. The formation of strong hydration shells between ions and water molecules considerably interrupted the hydrogen bonding between water molecules in the nanopores of the carbon nanotubes. The hydration shell had a diameter of approximately 1 nm, and hydration shells were thus adopted for the nanopores of the 2-nm-diameter carbon nanotubes, providing an explanation for the large difference in the nearest-neighbor distances between the electrolyte and water in these nanopores.

Impact of photoluminescence temperature and growth parameter on the exciton localized in BxGa1-xAs/GaAs epilayers grown by MOCVD

NASA Astrophysics Data System (ADS)

Hidouri, Tarek; Saidi, Faouzi; Maaref, Hassen; Rodriguez, Philippe; Auvray, Laurent

2016-10-01

In this work, BxGa1-xAs/GaAs epilayers with three different boron compositions were elaborated by metal organic chemical vapor deposition (MOCVD) on GaAs (001) substrate. Structural study using High resolution X-ray diffraction (HRXRD) spectroscopy and Atomic Force Microscopy (AFM) have been used to estimate the boron fraction. The luminescence keys were carried out as functions of temperature in the range 10-300 K, by the techniques of photoluminescence (PL). The low PL temperature has shown an abnormal emission appeared at low energy side witch attributed to the recombination through the deep levels. In all samples, the PL peak energy and the full width at half maximum (FWHM), present an anomalous behavior as a result of the competition process between localized and delocalized carriers. We propose the Localized-state Ensemble model to explain the unusual photoluminescence behaviors. Electrical carriers generation, thermal escape, recapture, radiative and non-radiative lifetime are taken into account. The temperature-dependent photoluminescence measurements were found to be in reasonable agreement with the model of localized states. We controlled the evolution of such parameters versus composition by varying the V/III ratio to have a quantitative and qualitative understanding of the recombination mechanisms. At high temperature, the model can be approximated to the band-tail-state emission.

Impact factor for high-energy two and three jets diffractive production

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

Boussarie, R.; Grabovsky, A.V.; Szymanowski, L.

2015-04-10

We present the calculation of the impact factor for the photon to quark, antiquark and gluon transition within Balitsky’s shock-wave formalism. We also rederive the impact factor for photon to quark and antiquark transition. These results provide the necessary building blocks for further phenomenological studies of inclusive diffractive deep inelastic scattering as well as for two and three jets diffractive production which go beyond approximations discussed in the literature.

Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1993-01-01

The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

Experimental evidence of low-density liquid water upon rapid decompression

PubMed Central

Lin, Chuanlong; Smith, Jesse S.; Sinogeikin, Stanislav V.; Shen, Guoyin

2018-01-01

Water is an extraordinary liquid, having a number of anomalous properties which become strongly enhanced in the supercooled region. Due to rapid crystallization of supercooled water, there exists a region that has been experimentally inaccessible for studying deeply supercooled bulk water. Using a rapid decompression technique integrated with in situ X-ray diffraction, we show that a high-pressure ice phase transforms to a low-density noncrystalline (LDN) form upon rapid release of pressure at temperatures of 140–165 K. The LDN subsequently crystallizes into ice-Ic through a diffusion-controlled process. Together with the change in crystallization rate with temperature, the experimental evidence indicates that the LDN is a low-density liquid (LDL). The measured X-ray diffraction data show that the LDL is tetrahedrally coordinated with the tetrahedral network fully developed and clearly linked to low-density amorphous ices. On the other hand, there is a distinct difference in structure between the LDL and supercooled water or liquid water in terms of the tetrahedral order parameter. PMID:29440411

Se-SAD serial femtosecond crystallography datasets from selenobiotinyl-streptavidin

DOE PAGES

Yoon, Chun Hong; DeMirci, Hasan; Sierra, Raymond G.; ...

2017-04-25

We provide a detailed description of selenobiotinyl-streptavidin (Se-B SA) co-crystal datasets recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS) for selenium single-wavelength anomalous diffraction (Se-SAD) structure determination. Se-B SA was chosen as the model system for its high affinity between biotin and streptavidin where the sulfur atom in the biotin molecule (C 10H 16N 2O 3S) is substituted with selenium. The dataset was collected at three different transmissions (100, 50, and 10%) using a serial sample chamber setup which allows for two sample chambers, a front chamber and a back chamber, to operatemore » simultaneously. Diffraction patterns from Se-B SA were recorded to a resolution of 1.9 Å. The dataset is publicly available through the Coherent X-ray Imaging Data Bank (CXIDB) and also on LCLS compute nodes as a resource for research and algorithm development.« less

Se-SAD serial femtosecond crystallography datasets from selenobiotinyl-streptavidin

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

Yoon, Chun Hong; DeMirci, Hasan; Sierra, Raymond G.

We provide a detailed description of selenobiotinyl-streptavidin (Se-B SA) co-crystal datasets recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS) for selenium single-wavelength anomalous diffraction (Se-SAD) structure determination. Se-B SA was chosen as the model system for its high affinity between biotin and streptavidin where the sulfur atom in the biotin molecule (C 10H 16N 2O 3S) is substituted with selenium. The dataset was collected at three different transmissions (100, 50, and 10%) using a serial sample chamber setup which allows for two sample chambers, a front chamber and a back chamber, to operatemore » simultaneously. Diffraction patterns from Se-B SA were recorded to a resolution of 1.9 Å. The dataset is publicly available through the Coherent X-ray Imaging Data Bank (CXIDB) and also on LCLS compute nodes as a resource for research and algorithm development.« less

Coherent diffraction imaging of nanoscale strain evolution in a single crystal under high pressure

PubMed Central

Yang, Wenge; Huang, Xiaojing; Harder, Ross; Clark, Jesse N.; Robinson, Ian K.; Mao, Ho-kwang

2013-01-01

The evolution of morphology and internal strain under high pressure fundamentally alters the physical property, structural stability, phase transition and deformation mechanism of materials. Until now, only averaged strain distributions have been studied. Bragg coherent X-ray diffraction imaging is highly sensitive to the internal strain distribution of individual crystals but requires coherent illumination, which can be compromised by the complex high-pressure sample environment. Here we report the successful de-convolution of these effects with the recently developed mutual coherent function method to reveal the three-dimensional strain distribution inside a 400 nm gold single crystal during compression within a diamond-anvil cell. The three-dimensional morphology and evolution of the strain under pressures up to 6.4 GPa were obtained with better than 30 nm spatial resolution. In addition to providing a new approach for high-pressure nanotechnology and rheology studies, we draw fundamental conclusions about the origin of the anomalous compressibility of nanocrystals. PMID:23575684

Coherent diffraction imaging of nanoscale strain evolution in a single crystal under high pressure.

PubMed

Yang, Wenge; Huang, Xiaojing; Harder, Ross; Clark, Jesse N; Robinson, Ian K; Mao, Ho-kwang

2013-01-01

The evolution of morphology and internal strain under high pressure fundamentally alters the physical property, structural stability, phase transition and deformation mechanism of materials. Until now, only averaged strain distributions have been studied. Bragg coherent X-ray diffraction imaging is highly sensitive to the internal strain distribution of individual crystals but requires coherent illumination, which can be compromised by the complex high-pressure sample environment. Here we report the successful de-convolution of these effects with the recently developed mutual coherent function method to reveal the three-dimensional strain distribution inside a 400 nm gold single crystal during compression within a diamond-anvil cell. The three-dimensional morphology and evolution of the strain under pressures up to 6.4 GPa were obtained with better than 30 nm spatial resolution. In addition to providing a new approach for high-pressure nanotechnology and rheology studies, we draw fundamental conclusions about the origin of the anomalous compressibility of nanocrystals.

Kinetics of Methane Hydrate Decomposition Studied via in Situ Low Temperature X-ray Powder Diffraction

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

Everett, Susan M; Rawn, Claudia J; Keffer, David J.

Gas hydrates are known to have a slowed decomposition rate at ambient pressure and temperatures below the melting point of ice termed self-preservation or anomalous preservation. As hydrate exothermically decomposes, gas is released and water of the clathrate cages transforms into ice. Two regions of slowed decomposition for methane hydrate, 180 200 K and 230 260 K, were observed, and the kinetics were studied by in situ low temperature x-ray powder diffraction. The kinetic constants for ice formation from methane hydrate were determined by the Avrami model within each region and activation energies, Ea, were determined by the Arrhenius plot.more » Ea determined from the data for 180 200 K was 42 kJ/mol and for 230 260 K was 22 kJ/mol. The higher Ea in the colder temperature range was attributed to a difference in the microstructure of ice between the two regions.« less

Structure of the southern Rio Grande rift from gravity interpretation

NASA Technical Reports Server (NTRS)

Daggett, P. H.; Keller, G. R.; Wen, C.-L.; Morgan, P.

1986-01-01

Regional Bouguer gravity anomalies in southern New Mexico have been analyzed by two-dimensional wave number filtering and poly-nomial trend surface analysis of the observed gravity field. A prominent, regional oval-shaped positive gravity anomaly was found to be associated with the southern Rio Grande rift. Computer modeling of three regional gravity profiles suggests that this anomaly is due to crustal thinning beneath the southern Rio Grande rift. These models indicate a 25 to 26-km minimum crustal thickness within the rift and suggest that the rift is underlain by a broad zone of anomalously low-density upper mantle. The southern terminus of the anomalous zone is approximately 50 km southwest of El Paso, Texas. A thinning of the rifted crust of 2-3 km relative to the adjacent Basin and Range province indicates an extension of about 9 percent during the formation of the modern southern Rio Grande rift. This extension estimate is consistent with estimates from other data sources. The crustal thinning and anomalous mantle is thought to result from magmatic activity related to surface volcanism and high heat flow in this area.

Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile TiO 2

DOE PAGES

Lan, Tian; Li, Chen W.; Hellman, O.; ...

2015-08-11

Although the rutile structure of TiO 2 is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly predicting a structural collapse at temperatures well below 1000 K. In this paper, inelastic neutron scattering was used to measure the temperature dependence of the phonon density of states (DOS) of rutile TiO 2 from 300 to 1373 K. Surprisingly, these anomalous acoustic phonons were found to increase in frequency with temperature. First-principles calculations showed that with lattice expansion, the potentials for the anomalous acoustic phonons transform from quadratic tomore » quartic, stabilizing the rutile phase at high temperatures. In these modes, the vibrational displacements of adjacent Ti and O atoms cause variations in hybridization of 3d electrons of Ti and 2p electrons of O atoms. Finally, with thermal expansion, the energy variation in this “phonon-tracked hybridization” flattens the bottom of the interatomic potential well between Ti and O atoms, and induces a quarticity in the phonon potential.« less

The strange and charm quark contributions to the anomalous magnetic moment of the muon from lattice QCD

NASA Astrophysics Data System (ADS)

Koponen, Jonna; Chakraborty, Bipasha; Davies, Christine T. H.; Donald, Gordon; Dowdall, Rachel; Gonçalves de Oliveira, Pedro; Lepage, G. Peter; Teubner, Thomas

2016-04-01

We describe a new technique (published in [1]) to determine the contribution to the anomalous magnetic moment of the muon coming from the hadronic vacuum polarisation using lattice QCD. Our method uses Padé approximants to reconstruct the Adler function from its derivatives at q2 = 0. These are obtained simply and accurately from time-moments of the vector current-current correlator at zero spatial momentum. We test the method using strange quark correlators calculated on MILC Collaboration's nf = 2 + 1 + 1 HISQ ensembles at multiple values of the lattice spacing, multiple volumes and multiple light sea quark masses (including physical pion mass configurations). We find the (connected) contribution to the anomalous moment from the strange quark vacuum polarisation to be aμs = 53.41 (59) ×10-10, and the contribution from charm quarks to be aμc = 14.42 (39) ×10-10 - 1% accuracy is achieved for the strange quark contribution. The extension of our method to the light quark contribution and to that from the quark-line disconnected diagram is straightforward.

Anomalous sea surface structures as an object of statistical topography

NASA Astrophysics Data System (ADS)

Klyatskin, V. I.; Koshel, K. V.

2015-06-01

By exploiting ideas of statistical topography, we analyze the stochastic boundary problem of emergence of anomalous high structures on the sea surface. The kinematic boundary condition on the sea surface is assumed to be a closed stochastic quasilinear equation. Applying the stochastic Liouville equation, and presuming the stochastic nature of a given hydrodynamic velocity field within the diffusion approximation, we derive an equation for a spatially single-point, simultaneous joint probability density of the surface elevation field and its gradient. An important feature of the model is that it accounts for stochastic bottom irregularities as one, but not a single, perturbation. Hence, we address the assumption of the infinitely deep ocean to obtain statistic features of the surface elevation field and the squared elevation gradient field. According to the calculations, we show that clustering in the absolute surface elevation gradient field happens with the unit probability. It results in the emergence of rare events such as anomalous high structures and deep gaps on the sea surface almost in every realization of a stochastic velocity field.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

NASA Astrophysics Data System (ADS)

Lin, Hui-Chi; Yang, Meng-Ru; Tsai, Sheng-Feng; Yan, Shih-Chiang

2014-01-01

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

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

Lin, Hui-Chi, E-mail: huichilin@nfu.edu.tw; Yang, Meng-Ru; Tsai, Sheng-Feng

2014-01-06

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Paleomagnetic Evidence for Spatially Distributed Post-Miocene Rotation of Western Washington and Oregon

NASA Astrophysics Data System (ADS)

Sheriff, Steven D.

1984-06-01

Anomalous paleomagnetic directions have been determined for 17 sites in the Frenchmans Springs member of the Wanapum basalt formation, Columbia River basalt group. These sites are located in the Ginkgo flows from near Vantage, Washington, to Portland, Oregon, a distance of approximately 300 km. The average paleomagnetic direction for six of these sites, centered around Vantage is D = 147°, I = 41°, α95 = 4.5°. The expected Miocene field direction is D = 355°, I = 65°. At some localities there are two distinct Ginkgo flows, in direct stratigraphic succession, with statistically identical anomalous directions. Their anomalous paleomagnetic direction makes these flows a valuable marker horizon in the Columbia River basalt group. The nondipole field direction of the Ginkgo flows correlates well with available results from the Miocene Cape Foulweather basalts of Oregon. This correlation strongly supports the hypothesis that these coastal basalts of Oregon are the distal ends of Columbia Plateau derived basalt flows. The spatial distribution of these anomalous field directions suggests about 14° of clockwise rotation between Vantage and Portland. Combining these data with data from the Oregon Coast basalts allows a maximum declination difference of about 35°. The increase in declination can be best explained by clockwise rotation, about nearby vertical axes, increasing to the southwest across the Columbia Plateau and Oregon coast.

Seismic data enhancement and regularization using finite offset Common Diffraction Surface (CDS) stack

NASA Astrophysics Data System (ADS)

Garabito, German; Cruz, João Carlos Ribeiro; Oliva, Pedro Andrés Chira; Söllner, Walter

2017-01-01

The Common Reflection Surface stack is a robust method for simulating zero-offset and common-offset sections with high accuracy from multi-coverage seismic data. For simulating common-offset sections, the Common-Reflection-Surface stack method uses a hyperbolic traveltime approximation that depends on five kinematic parameters for each selected sample point of the common-offset section to be simulated. The main challenge of this method is to find a computationally efficient data-driven optimization strategy for accurately determining the five kinematic stacking parameters on which each sample of the stacked common-offset section depends. Several authors have applied multi-step strategies to obtain the optimal parameters by combining different pre-stack data configurations. Recently, other authors used one-step data-driven strategies based on a global optimization for estimating simultaneously the five parameters from multi-midpoint and multi-offset gathers. In order to increase the computational efficiency of the global optimization process, we use in this paper a reduced form of the Common-Reflection-Surface traveltime approximation that depends on only four parameters, the so-called Common Diffraction Surface traveltime approximation. By analyzing the convergence of both objective functions and the data enhancement effect after applying the two traveltime approximations to the Marmousi synthetic dataset and a real land dataset, we conclude that the Common-Diffraction-Surface approximation is more efficient within certain aperture limits and preserves at the same time a high image accuracy. The preserved image quality is also observed in a direct comparison after applying both approximations for simulating common-offset sections on noisy pre-stack data.

Emulsifier-free emulsion polymerization produces highly charged, monodisperse particles for near infrared photonic crystals.

PubMed

Reese, Chad E; Asher, Sanford A

2002-04-01

We have developed emulsifier-free, emulsion polymerization recipes for the synthesis of highly charged, monodisperse latex particles of diameters between 500 and 1100 nm. These latexes consist of poly[styrene-(co-2-hydroxyethyl methacrylate)] spherical particles whose surfaces are functionalized with sulfate and carboxylic acid groups. These highly charged, monodisperse particles readily self-assemble into robust, three-dimensionally ordered crystalline colloidal array photonic crystals that Bragg diffract light in the near infrared spectral region. By altering the particle number density, the diffraction wavelength can be tuned from approximately 1000 to approximately 4000 nm.

Displacements and evolution of optical vortices in edge-diffracted Laguerre-Gaussian beams

NASA Astrophysics Data System (ADS)

Bekshaev, Aleksandr; Chernykh, Aleksey; Khoroshun, Anna; Mikhaylovskaya, Lidiya

2017-05-01

Based on the Kirchhoff-Fresnel approximation, we consider the behavior of optical vortices (OV) upon propagation of diffracted Laguerre-Gaussian (LG) beams with topological charge ∣m∣ = 1, 2. Under conditions of weak diffraction perturbation (i.e. the diffraction obstacle covers only the far transverse periphery of the incident LG beam), these OVs describe almost perfect 3D spirals within the diffracted beam body, which is an impressive demonstration of the helical nature of an OV beam. The far-field OV positions within the diffracted beam cross section depend on the wavefront curvature of the incident OV beam, so that the input wavefront curvature is transformed into the output azimuthal OV rotation. The results are expected to be useful in OV metrology and OV beam diagnostics.

Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

PubMed

Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

2015-02-02

Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experiences with making diffraction image data available: what metadata do we need to archive?

PubMed

Kroon-Batenburg, Loes M J; Helliwell, John R

2014-10-01

Recently, the IUCr (International Union of Crystallography) initiated the formation of a Diffraction Data Deposition Working Group with the aim of developing standards for the representation of raw diffraction data associated with the publication of structural papers. Archiving of raw data serves several goals: to improve the record of science, to verify the reproducibility and to allow detailed checks of scientific data, safeguarding against fraud and to allow reanalysis with future improved techniques. A means of studying this issue is to submit exemplar publications with associated raw data and metadata. In a recent study of the binding of cisplatin and carboplatin to histidine in lysozyme crystals under several conditions, the possible effects of the equipment and X-ray diffraction data-processing software on the occupancies and B factors of the bound Pt compounds were compared. Initially, 35.3 GB of data were transferred from Manchester to Utrecht to be processed with EVAL. A detailed description and discussion of the availability of metadata was published in a paper that was linked to a local raw data archive at Utrecht University and also mirrored at the TARDIS raw diffraction data archive in Australia. By making these raw diffraction data sets available with the article, it is possible for the diffraction community to make their own evaluation. This led to one of the authors of XDS (K. Diederichs) to re-integrate the data from crystals that supposedly solely contained bound carboplatin, resulting in the analysis of partially occupied chlorine anomalous electron densities near the Pt-binding sites and the use of several criteria to more carefully assess the diffraction resolution limit. General arguments for archiving raw data, the possibilities of doing so and the requirement of resources are discussed. The problems associated with a partially unknown experimental setup, which preferably should be available as metadata, is discussed. Current thoughts on data compression are summarized, which could be a solution especially for pixel-device data sets with fine slicing that may otherwise present an unmanageable amount of data.

Pestalpolyols A-D, Cytotoxic Polyketides from Pestalotiopsis sp. cr013.

PubMed

Li, Jing; Xie, Jin; Yang, Yin-He; Li, Xiao-Lian; Zeng, Ying; Zhao, Pei-Ji

2015-09-01

Four novel polyketides, named pestalpolyols A (1), B (2), C (3), and D (4), were isolated from solid fermentation products of Pestalotiopsis sp. cr013. Their structures were elucidated by extensive spectroscopic methods, including 1D and 2D nuclear magnetic resonance and high-resolution electrospray ionization mass spectrometry experiments, and the absolute configuration was confirmed by single-crystal X-ray diffraction analysis using the anomalous scattering of Cu Kα radiation. The inhibitory activities of compounds 1, 2, and 4 against five human tumor lines were tested in vitro, and showed IC50 values 2.3-31.2 µM. Georg Thieme Verlag KG Stuttgart · New York.

Spin-Orbital Superstructure in Strained Ferrimagnetic Perovskite Cobalt Oxide

NASA Astrophysics Data System (ADS)

Fujioka, J.; Yamasaki, Y.; Nakao, H.; Kumai, R.; Murakami, Y.; Nakamura, M.; Kawasaki, M.; Tokura, Y.

2013-07-01

We have investigated the Co-3d spin-orbital state in a thin film of perovskite LaCoO3 to clarify the origin of strain induced spontaneous magnetization (TC=94K) by means of x-ray diffraction, optical spectroscopy, and magnetization measurements. A lattice distortion with the propagation vector (1/4 -​​1/4 1/4) and an anomalous activation of optical phonons coupled to Co-3d orbital are observed below 126 K. Combined with the azimuthal angle analysis of superlattice reflection, we propose that the ordering of Co-3d orbital promoted by an epitaxial strain produces a unique ferrimagnetic structure.

Polarization-dependent DANES study on vertically-aligned ZnO nanorods

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

Sun, Chengjun; Park, Chang-In; Jin, Zhenlan

2016-05-01

The local structural and local density of states of vertically-aligned ZnO nanorods were examined by using a polarization-dependent diffraction anomalous near edge structure (DANES) measurements from c-oriented ZnO nanorods at the Zn K edge with the incident x-ray electric field parallel and perpendicular to the x-ray momentum transfer direction. Orientation-dependent local structures determined by DANES were comparable with polarization-dependent EXAFS results. Unlike other techniques, polarization-dependent DANES can uniquely describe the orientation-dependent local structural properties and the local density of states of a selected element in selected-phased crystals of compounds or mixed-phased structures.

Impact of temperature and nitrogen composition on the growth of GaAsPN alloys

NASA Astrophysics Data System (ADS)

Yamane, Keisuke; Mugikura, Shun; Tanaka, Shunsuke; Goto, Masaya; Sekiguchi, Hiroto; Okada, Hiroshi; Wakahara, Akihiro

2018-03-01

This paper presents the impact of temperature and nitrogen-composition on the growth mode and crystallinity of GaAsPN alloys. Reflection high-energy electron diffraction results combined with transmission electron microscopy analysis revealed that maintaining two-dimensional (2-D) growth required higher temperatures when nitrogen composition increased. Outside the 2-D growth windows, stacking faults and micro-twins were preferentially formed at {1 1 1} B planes rather than at the {1 1 1} A planes and anomalous growth was observed. The photoluminescence spectra of GaAsPN layers implies that the higher temperature growth is effective for reducing the nitrogen-related point defects.

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

NASA Astrophysics Data System (ADS)

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

2016-07-01

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

Broadband manipulation of acoustic wavefronts by pentamode metasurface

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

Tian, Ye; Wei, Qi, E-mail: weiqi@nju.edu.cn; Cheng, Ying

2015-11-30

An acoustic metasurface with a sub-wavelength thickness can manipulate acoustic wavefronts freely by the introduction of abrupt phase variation. However, the existence of a narrow bandwidth and a low transmittance limits further applications. Here, we present a broadband and highly transparent acoustic metasurface based on a frequency-independent generalized acoustic Snell's law and pentamode metamaterials. The proposal employs a gradient velocity to redirect refracted waves and pentamode metamaterials to improve impedance matching between the metasurface and the background medium. Excellent wavefront manipulation based on the metasurface is further demonstrated by anomalous refraction, generation of non-diffracting Bessel beam, and sub-wavelength flat focusing.

Enhancement of Curie temperature of barium hexaferrite by dense electronic excitations

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

Sharma, Manju; Kashyap, Subhash C.; Gupta, Hem C.

2014-07-15

Curie temperature of polycrystalline barium hexaferrite (BaFe{sub 12}O{sub 19}), prepared by conventional solid state technique, is anomalously and significantly enhanced (by nearly 15%) by energetic heavy ion irradiation (150 MeV, Ag{sup 12+}) at ambient temperature due to dense electronic excitations Moderate fluence (1 × 10{sup 12} ions/cm{sup 2}) induces structural defects giving rise to above enhancement. As established by X-ray diffraction, scanning electron microscopy and Raman studies, higher fluence (1 × 10{sup 13} ions/cm{sup 2}) has structurally transformed the sample to amorphous phase with marginal change in magnetization and Curie temperature.

Variable Stars in the Draco Dwarf Spheroidal Galaxy

NASA Astrophysics Data System (ADS)

Harris, H. C.; Silberman, N. A.; Smith, H. A.

A new survey of the variable stars in the Draco dwarf spheroidal galaxy updates the pioneering study of this galaxy by Baade and Swope (1961). Our improved data, taken in BVI filters with CCD cameras on three telescopes at more than 80 epochs, allow us to investigate the known variables and to discover new, mostly low-amplitude variables. Approximately 300 variables are found and classified, more than double the number of variables analyzed previously. Most are RR Lyraes, with a small fraction of Anomalous Cepheids. This large sample of variables provides a unique opportunity to study the properties of these stars in a single system. This paper discusses the census of RR Lyraes, including RRc-type, double-mode, and Blazhko-effect RR Lyraes, as well as Anomalous Cepheids, and Type II Cepheids in Draco.

Two-dimensional lattice-fluid model with waterlike anomalies.

PubMed

Buzano, C; De Stefanis, E; Pelizzola, A; Pretti, M

2004-06-01

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.

Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

PubMed

Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

2014-12-01

The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

Image contrast of diffraction-limited telescopes for circular incoherent sources of uniform radiance

NASA Technical Reports Server (NTRS)

Shackleford, W. L.

1980-01-01

A simple approximate formula is derived for the background intensity beyond the edge of the image of uniform incoherent circular light source relative to the irradiance near the center of the image. The analysis applies to diffraction-limited telescopes with or without central beam obscuration due to a secondary mirror. Scattering off optical surfaces is neglected. The analysis is expected to be most applicable to spaceborne IR telescopes, for which diffraction can be the major source of off-axis response.

Extending the Utility of the Parabolic Approximation in Medical Ultrasound Using Wide-Angle Diffraction Modeling.

PubMed

Soneson, Joshua E

2017-04-01

Wide-angle parabolic models are commonly used in geophysics and underwater acoustics but have seen little application in medical ultrasound. Here, a wide-angle model for continuous-wave high-intensity ultrasound beams is derived, which approximates the diffraction process more accurately than the commonly used Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation without increasing implementation complexity or computing time. A method for preventing the high spatial frequencies often present in source boundary conditions from corrupting the solution is presented. Simulations of shallowly focused axisymmetric beams using both the wide-angle and standard parabolic models are compared to assess the accuracy with which they model diffraction effects. The wide-angle model proposed here offers improved focusing accuracy and less error throughout the computational domain than the standard parabolic model, offering a facile method for extending the utility of existing KZK codes.

Rayleigh-Sommerfield Diffraction vs Fresnel-Kirchhoff, Fourier Propagation and Poisson's Spot

NASA Technical Reports Server (NTRS)

Lucke, Robert L.

2004-01-01

The boundary conditions imposed on the diffraction problem in order to obtain the Fresnel-Kirchhoff (FK) solution are well-known to be mathematically inconsistent and to be violated by the solution when the observation point is close to the diffracting screen 1-3. These problems are absent in the Rayleigh-Sommerfeld (RS) solution. The difference between RS and FK is in the inclination factor and is usually immaterial because the inclination factor is approximated by unity. But when this approximation is not valid, FK can lead to unacceptable answers. Calculating the on-axis intensity of Poisson s spot provides a critical test, a test passed by RS and failed by FK. FK fails because (a) convergence of the integral depends on how it is evaluated and (b) when the convergence problem is xed, the predicted amplitude at points near the obscuring disk is not consistent with the assumed boundary conditions.

Diffraction of digital micromirror device gratings and its effect on properties of tunable fiber lasers.

PubMed

Chen, Xiao; Yan, Bin-bin; Song, Fei-jun; Wang, Yi-quan; Xiao, Feng; Alameh, Kamal

2012-10-20

A digital micromirror device (DMD) is a kind of widely used spatial light modulator. We apply DMD as wavelength selector in tunable fiber lasers. Based on the two-dimensional diffraction theory, the diffraction of DMD and its effect on properties of fiber laser parameters are analyzed in detail. The theoretical results show that the diffraction efficiency is strongly dependent upon the angle of incident light and the pixel spacing of DMD. Compared with the other models of DMDs, the 0.55 in. DMD grating is an approximate blazed state in our configuration, which makes most of the diffracted radiation concentrated into one order. It is therefore a better choice to improve the stability and reliability of tunable fiber laser systems.

Diffracted field distributions from the HE11 mode in a hollow optical fibre for an atomic funnel

NASA Astrophysics Data System (ADS)

Ni, Yun; Liu, Nanchun; Yin, Jianping

2003-06-01

The diffracted near field distribution from an LP01 mode in a hollow optical fibre was recently calculated using a scalar model based on the weakly waveguiding approximation (Yoo et al 1999 J. Opt. B: Quantum Semiclass. Opt. 1 364). It showed a dominant Gaussian-like distribution with an increased axial intensity in the central region (not a doughnut-like distribution), so the diffracted output beam from the hollow fibre cannot be used to form an atomic funnel. Using exact solutions of the Maxwell equations based on a vector model, however, we calculate the electric field and intensity distributions of the HE11 mode in the same hollow fibre and study the diffracted near- and far-field distributions of the HE11-mode output beam under the Fresnel approximation. We analyse and compare the differences between the output beams from the HE11 and LP01 modes. Our study shows that both the near- and far-field intensity distributions of the HE11-mode output beam are doughnut-like and can be used to form a simple atomic funnel. However, it is not suitable to use the weakly waveguiding approximation to calculate the diffracted near-field distribution of the hollow fibre due to the greater refractive-index difference between the hollow region (n0 = 1) and the core (n1 = 1.45 or 1.5). Finally, the 3D intensity distribution of the HE11-mode output beam is modelled and the corresponding optical potentials for cold atoms are calculated. Some potential applications of the HE11-mode output beam in an atomic guide and funnel are briefly discussed.

Incident-beam effects in electron-stimulated Auger-electron diffraction

NASA Astrophysics Data System (ADS)

Gao, Y.; Cao, Jianming

1991-04-01

We have examined incident-beam effects in electron-stimulated Auger-electron diffraction (AED) on a cleaved GaAs(110) surface. The results indicate that incident-beam diffraction is significant in an AED experiment, and that the dissipative nature of the incident beam in contributing to the Auger process must be accounted for. We have developed a qualitative model that describes the trend of the polar-angle dependence of the Auger intensity for both the incident and exit beams. In calculating the diffraction features, we used a zeroth-order approximation to simulate the dissipation of the incident beam, which is found to adequately describe the experimental data.

Anomalous structural evolution and √(3)×√(3) reconstruction of a clean Si(111) surface observed after thermal desorption of thallium

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

Kocán, Pavel, E-mail: pavel.kocan@mff.cuni.cz; Krejčí, Ondřej; Tochihara, Hiroshi

2015-03-15

The authors have observed anomalous structural evolution of a clean Si(111) surface, which was prepared first by thallium (Tl) deposition on a Si(111)7 × 7 surface, leading to incomplete formation of a Tl/Si(111)1 × 1 structure at 300 °C and subsequent desorption of Tl at 350 °C. Thus prepared clean Si(111) surfaces exhibit structural changes with increase of temperature: 2×1→(√(3)×√(3))R30°→2×1→5×5→7×7, as observed by low-energy electron diffraction and scanning tunneling microscopy. Among the above structures, the (√(3)×√(3))R30° formed at 450–550 °C is found not to be a simple adatom structure. Instead, by means of ab-initio calculations a new metastable (√(3)×√(3))R30° reconstruction was found, having analogous structural features andmore » formation origin to a 2 × 1 reconstruction known as the Pandey chain model. This new (√(3)×√(3))R30° model is 0.09 eV per surface atom less favorable than the 2 × 1 reconstruction. A reason for the anomalous occurrence of the (√(3)×√(3))R30° structure is explored with an aid of Monte Carlo simulations.« less

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

Feng, Hao; Ashkar, Rana; Steinke, Nina

A method dubbed grating-based holography was recently used to determine the structure of colloidal fluids in the rectangular grooves of a diffraction grating from X-ray scattering measurements. Similar grating-based measurements have also been recently made with neutrons using a technique called spin-echo small-angle neutron scattering. The analysis of the X-ray diffraction data was done using an approximation that treats the X-ray phase change caused by the colloidal structure as a small perturbation to the overall phase pattern generated by the grating. In this paper, the adequacy of this weak phase approximation is explored for both X-ray and neutron grating holography.more » Additionally, it is found that there are several approximations hidden within the weak phase approximation that can lead to incorrect conclusions from experiments. In particular, the phase contrast for the empty grating is a critical parameter. Finally, while the approximation is found to be perfectly adequate for X-ray grating holography experiments performed to date, it cannot be applied to similar neutron experiments because the latter technique requires much deeper grating channels.« less

Feynman Path Integral Approach to Electron Diffraction for One and Two Slits: Analytical Results

ERIC Educational Resources Information Center

Beau, Mathieu

2012-01-01

In this paper we present an analytic solution of the famous problem of diffraction and interference of electrons through one and two slits (for simplicity, only the one-dimensional case is considered). In addition to exact formulae, various approximations of the electron distribution are shown which facilitate the interpretation of the results.…

Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum.

PubMed

Brunger, Axel T; Das, Debanu; Deacon, Ashley M; Grant, Joanna; Terwilliger, Thomas C; Read, Randy J; Adams, Paul D; Levitt, Michael; Schröder, Gunnar F

2012-04-01

Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence.

The phase diagram of ammonium nitrate.

PubMed

Chellappa, Raja S; Dattelbaum, Dana M; Velisavljevic, Nenad; Sheffield, Stephen

2012-08-14

The pressure-temperature (P-T) phase diagram of ammonium nitrate (AN) [NH(4)NO(3)] has been determined using synchrotron x-ray diffraction (XRD) and Raman spectroscopy measurements. Phase boundaries were established by characterizing phase transitions to the high temperature polymorphs during multiple P-T measurements using both XRD and Raman spectroscopy measurements. At room temperature, the ambient pressure orthorhombic (Pmmn) AN-IV phase was stable up to 45 GPa and no phase transitions were observed. AN-IV phase was also observed to be stable in a large P-T phase space. The phase boundaries are steep with a small phase stability regime for high temperature phases. A P-V-T equation of state based on a high temperature Birch-Murnaghan formalism was obtained by simultaneously fitting the P-V isotherms at 298, 325, 446, and 467 K, thermal expansion data at 1 bar, and volumes from P-T ramping experiments. Anomalous thermal expansion behavior of AN was observed at high pressure with a modest negative thermal expansion in the 3-11 GPa range for temperatures up to 467 K. The role of vibrational anharmonicity in this anomalous thermal expansion behavior has been established using high P-T Raman spectroscopy.

The phase diagram of ammonium nitrate

NASA Astrophysics Data System (ADS)

Chellappa, Raja S.; Dattelbaum, Dana M.; Velisavljevic, Nenad; Sheffield, Stephen

2012-08-01

The pressure-temperature (P-T) phase diagram of ammonium nitrate (AN) [NH4NO3] has been determined using synchrotron x-ray diffraction (XRD) and Raman spectroscopy measurements. Phase boundaries were established by characterizing phase transitions to the high temperature polymorphs during multiple P-T measurements using both XRD and Raman spectroscopy measurements. At room temperature, the ambient pressure orthorhombic (Pmmn) AN-IV phase was stable up to 45 GPa and no phase transitions were observed. AN-IV phase was also observed to be stable in a large P-T phase space. The phase boundaries are steep with a small phase stability regime for high temperature phases. A P-V-T equation of state based on a high temperature Birch-Murnaghan formalism was obtained by simultaneously fitting the P-V isotherms at 298, 325, 446, and 467 K, thermal expansion data at 1 bar, and volumes from P-T ramping experiments. Anomalous thermal expansion behavior of AN was observed at high pressure with a modest negative thermal expansion in the 3-11 GPa range for temperatures up to 467 K. The role of vibrational anharmonicity in this anomalous thermal expansion behavior has been established using high P-T Raman spectroscopy.

Application of DEN refinement and automated model building to a difficult case of molecular-replacement phasing: the structure of a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum

PubMed Central

Brunger, Axel T.; Das, Debanu; Deacon, Ashley M.; Grant, Joanna; Terwilliger, Thomas C.; Read, Randy J.; Adams, Paul D.; Levitt, Michael; Schröder, Gunnar F.

2012-01-01

Phasing by molecular replacement remains difficult for targets that are far from the search model or in situations where the crystal diffracts only weakly or to low resolution. Here, the process of determining and refining the structure of Cgl1109, a putative succinyl-diaminopimelate desuccinylase from Corynebacterium glutamicum, at ∼3 Å resolution is described using a combination of homology modeling with MODELLER, molecular-replacement phasing with Phaser, deformable elastic network (DEN) refinement and automated model building using AutoBuild in a semi-automated fashion, followed by final refinement cycles with phenix.refine and Coot. This difficult molecular-replacement case illustrates the power of including DEN restraints derived from a starting model to guide the movements of the model during refinement. The resulting improved model phases provide better starting points for automated model building and produce more significant difference peaks in anomalous difference Fourier maps to locate anomalous scatterers than does standard refinement. This example also illustrates a current limitation of automated procedures that require manual adjustment of local sequence misalignments between the homology model and the target sequence. PMID:22505259

Anomalous compression behavior of ˜12 nm nanocrystalline TiO2

NASA Astrophysics Data System (ADS)

Wang, Qiming; Li, Shourui; Peng, Fang; Lei, Li; Hu, Qiwei; Wang, Pei; Nan, Xiaolong; Liu, Jing; Zhu, Wenjun; He, Duanwei

2017-06-01

When the grain size decreases, there inevitably exists a critical size (dc) where the contribution of surface atoms to the physical properties is competitive with that of the interior atoms, giving rise to a wide variety of new phenomena. The behavior of granular materials near dc is particularly interesting because of the crossover, a continuous transition from one type of mechanism to another. In situ high-pressure x-ray diffraction experiments showed that the compression curve of nanocrystalline anatase TiO2 with grain size near dc reached a platform after about 5%-6% of deformation under hydrostatic compression. Eventually, the unit cell volume of anatase expanded at ˜14-16 GPa. We propose that the anomalous compression behavior is attributed to the formation and thickening of the stiff high density amorphous shell under high pressure, giving rise to a great arching effect at the grain boundary at the nanolevel. This process results in a remarkable difference in stress between inside and outside of the shell, generating the illusions of the hardening and the negative compressibility. This study offers a new insight into the mechanical properties of nanomaterials under extreme conditions.

The morphology of faint galaxies in Medium Deep Survey images using WFPC2

NASA Technical Reports Server (NTRS)

Griffiths, R. E.; Casertano, S.; Ratnatunga, K. U.; Neuschaefer, L. W.; Ellis, R. S.; Gilmore, G. F.; Glazebrook, K.; Santiago, B.; Huchra, J. P.; Windhorst, R. A.

1994-01-01

First results from Hubble Space Telescope (HST) Medium Deep Survey images taken with Wide Field/Planetary Camera-2 (WFPC2) demonstrate that galaxy classifications can be reliably performed to magnitudes I814 approximately less than 22.0 in the F815W band. Published spectroscopic surveys to this depth indicate a mean redshift of bar-z approximately 0.5. We have classified over 200 galaxies in nine WFPC2 fields according to a basic morphological scheme. The majority of these faint galaxies appear to be similar to regular Hubble-sequence examples observed at low redshift. To the precision of our classification scheme, the relative proportion of spheroidal and disk systems of normal appearance is as expected from nearby samples, indicating that the bulk of the local galaxy population was in place at half the Hubble time. However, the most intriguing result is the relatively high proportion (approximately 40%) of objects which are in some way anomalous, and which may be of relevance in understanding the origin of the familiar excess population of faint galaxies established by others. These diverse objects include apparently interacting pairs whose multiple structure is only revealed with HST's angular resolution, galaxies with superluminous star-forming regions, diffuse low surface brightness galaxies of various forms, and compact galaxies. These anomalous galaxies contribute a substantial fraction of the excess counts at our limiting magnitude, and may provide insights into the 'faint blue galaxy' problem.

Preliminary paleomagnetic results from the Coyote Creek Outdoor Classroom drill hole, Santa Clara Valley, California

USGS Publications Warehouse

Mankinen, Edward A.; Wentworth, Carl M.

2003-01-01

Paleomagnetic samples were obtained from cores taken during the drilling of a research well along Coyote Creek in San Jose, California, in order to use the geomagnetic field behavior recorded in those samples to provide age constraints for the sediment encountered. The well reached a depth of 308 meters and material apparently was deposited largely (entirely?) during the Brunhes Normal Polarity Chron, which lasted from 780 ka to the present time. Three episodes of anomalous magnetic inclinations were recorded in parts of the sedimentary sequence; the uppermost two we correlate to the Mono Lake (~30 ka) geomagnetic excursion and 6 cm lower, tentatively to the Laschamp (~45 ka) excursion. The lowermost anomalous interval occurs at 305 m and consists of less than 10 cm of fully reversed inclinations underlain by 1.5 m of normal polarity sediment. This lower anomalous interval may represent either the Big Lost excursion (~565 ka) or the polarity transition at the end of the Matuyama Reversed Polarity Chron (780 ka). The average rates of deposition for the Pleistocene section in this well, based on these two alternatives, are approximately 52 or 37 cm/kyr, respectively.

Reduced North American terrestrial primary productivity linked to anomalous Arctic warming

DOE PAGES

Kim, Jin-Soo; Kug, Jong-Seong; Jeong, Su-Jong; ...

2017-07-10

Warming temperatures in the Northern Hemisphere have enhanced terrestrial productivity. Despite the warming trend, North America has experienced more frequent and more intense cold weather events during winters and springs. These events have been linked to anomalous Arctic warming since 1990, and may affect terrestrial processes. Here we analyse many observation data sets and numerical model simulations to evaluate links between Arctic temperatures and primary productivity in North America. We find that positive springtime temperature anomalies in the Arctic have led to negative anomalies in gross primary productivity over most of North America during the last three decades, which amountmore » to a net productivity decline of 0.31 PgC yr -1 across the continent. This decline is mainly explained by two factors: severe cold conditions in northern North America and lower precipitation in the South Central United States. In addition, United States crop-yield data reveal that during years experiencing anomalous warming in the Arctic, yields declined by approximately 1 to 4% on average, with individual states experiencing declines of up to 20%. We conclude that the strengthening of Arctic warming anomalies in the past decades has remotely reduced productivity over North America.« less

Entropy production of a Brownian ellipsoid in the overdamped limit.

PubMed

Marino, Raffaele; Eichhorn, Ralf; Aurell, Erik

2016-01-01

We analyze the translational and rotational motion of an ellipsoidal Brownian particle from the viewpoint of stochastic thermodynamics. The particle's Brownian motion is driven by external forces and torques and takes place in an heterogeneous thermal environment where friction coefficients and (local) temperature depend on space and time. Our analysis of the particle's stochastic thermodynamics is based on the entropy production associated with single particle trajectories. It is motivated by the recent discovery that the overdamped limit of vanishing inertia effects (as compared to viscous fricion) produces a so-called "anomalous" contribution to the entropy production, which has no counterpart in the overdamped approximation, when inertia effects are simply discarded. Here we show that rotational Brownian motion in the overdamped limit generates an additional contribution to the "anomalous" entropy. We calculate its specific form by performing a systematic singular perturbation analysis for the generating function of the entropy production. As a side result, we also obtain the (well-known) equations of motion in the overdamped limit. We furthermore investigate the effects of particle shape and give explicit expressions of the "anomalous entropy" for prolate and oblate spheroids and for near-spherical Brownian particles.

Reduced North American terrestrial primary productivity linked to anomalous Arctic warming

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

Kim, Jin-Soo; Kug, Jong-Seong; Jeong, Su-Jong

Warming temperatures in the Northern Hemisphere have enhanced terrestrial productivity. Despite the warming trend, North America has experienced more frequent and more intense cold weather events during winters and springs. These events have been linked to anomalous Arctic warming since 1990, and may affect terrestrial processes. Here we analyse many observation data sets and numerical model simulations to evaluate links between Arctic temperatures and primary productivity in North America. We find that positive springtime temperature anomalies in the Arctic have led to negative anomalies in gross primary productivity over most of North America during the last three decades, which amountmore » to a net productivity decline of 0.31 PgC yr -1 across the continent. This decline is mainly explained by two factors: severe cold conditions in northern North America and lower precipitation in the South Central United States. In addition, United States crop-yield data reveal that during years experiencing anomalous warming in the Arctic, yields declined by approximately 1 to 4% on average, with individual states experiencing declines of up to 20%. We conclude that the strengthening of Arctic warming anomalies in the past decades has remotely reduced productivity over North America.« less

Two-dimensional lattice-fluid model with waterlike anomalies

NASA Astrophysics Data System (ADS)

Buzano, C.; de Stefanis, E.; Pelizzola, A.; Pretti, M.

2004-06-01

We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the “Mercedes Benz” type, i.e., they possess a D3 (equilateral triangle) symmetry, with three bonding arms. Bond formation depends both on orientation and local density. We work out phase diagrams, response functions, and stability limits for the liquid phase, making use of a generalized first order approximation on a triangle cluster, whose accuracy is verified, in some cases, by Monte Carlo simulations. The phase diagram displays one ordered (solid) phase which is less dense than the liquid one. At fixed pressure the liquid phase response functions show the typical anomalous behavior observed in liquid water, while, in the supercooled region, a reentrant spinodal is observed.

Plate-Focusing Based on a Meta-Molecule of Dendritic Structure in the Visible Frequency.

PubMed

Cheng, Suna; An, Di; Chen, Huan; Zhao, Xiaopeng

2018-05-31

To study the potential application of metasurfaces in lens technology, we propose a dendritic meta-molecule surface (also referred to as a dendritic metasurface) and realize the focusing effect in the visible spectrum through simulations and experiments. Using asymmetric dendritic structures, this metasurface can achieve distinct broadband anomalous reflection and refraction. When the metasurface is rotated by 180° around the z axis, anomalous reflection and refraction in vertically incident optical waves are in opposite directions. Considering this feature, a metasurface is designed to achieve a prominent plate-focusing effect. Samples with a transmission peak of green light at 555 nm, yellow light at 580 nm, and red light at 650 nm were prepared using bottom-up electrochemical deposition, and the focus intensity of approximately 10% and focal length of almost 600 µm were experimentally demonstrated.

Nanomodulated electron beams via electron diffraction and emittance exchange for coherent x-ray generation

NASA Astrophysics Data System (ADS)

Nanni, E. A.; Graves, W. S.; Moncton, D. E.

2018-01-01

We present a new method for generation of relativistic electron beams with current modulation on the nanometer scale and below. The current modulation is produced by diffracting relativistic electrons in single crystal Si, accelerating the diffracted beam and imaging the crystal structure, then transferring the image into the temporal dimension via emittance exchange. The modulation period can be tuned by adjusting electron optics after diffraction. This tunable longitudinal modulation can have a period as short as a few angstroms, enabling production of coherent hard x-rays from a source based on inverse Compton scattering with total accelerator length of approximately ten meters. Electron beam simulations from cathode emission through diffraction, acceleration, and image formation with variable magnification are presented along with estimates of the coherent x-ray output properties.

On the influence of anharmonicity on the isotope effect

NASA Astrophysics Data System (ADS)

Galbaatar, T.; Drechsler, S. L.; Plakida, N. M.; Vujicic, G. M.

1991-12-01

The effect of double-well type lattice anharmonicity on the superconducting temperature and its isotope effect is investigated beyond the two-level approximation (TLA) within the Eliashberg theory. It is shown that anharmonicity can greatly modify the isotope effect; In particular anomalously large as well as negative values of the isotope effect exponent α are obtained in the strong and weak coupling limits, respectively.

Grazing-incidence X-ray diffraction from a crystal with subsurface defects

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

Gaevskii, A. Yu., E-mail: transilv@mail.ru; Golentus, I. E.

2015-03-15

The diffraction of X rays incident on a crystal surface under grazing angles under conditions of total external reflection has been investigated. An approach is proposed in which exact solutions to the dynamic problem of grazing-incidence diffraction in an ideal crystal are used as initial functions to calculate the diffuse component of diffraction in a crystal with defects. The diffuse component of diffraction is calculated for a crystal with surface defects of a dilatation-center type. Exact formulas of the continuum theory which take into account the mirror-image forces are used for defect-induced atomic displacements. Scattering intensity maps near Bragg peaksmore » are constructed for different scan modes, and the conditions for detecting primarily the diffuse component are determined. The results of dynamic calculations of grazing-incidence diffraction in defect-containing crystals are compared with calculations in the kinematic approximation.« less

Electromagnetic and scalar diffraction by a right-angled wedge with a uniform surface impedance

NASA Technical Reports Server (NTRS)

Hwang, Y. M.

1974-01-01

The diffraction of an electromagnetic wave by a perfectly-conducting right-angled wedge with one surface covered by a dielectric slab or absorber is considered. The effect of the coated surface is approximated by a uniform surface impedance. The solution of the normally incident electromagnetic problem is facilitated by introducing two scalar fields which satisfy a mixed boundary condition on one surface of the wedge and a Neumann of Dirichlet boundary condition on the other. A functional transformation is employed to simplify the boundary conditions so that eigenfunction expansions can be obtained for the resulting Green's functions. The eigenfunction expansions are transformed into the integral representations which then are evaluated asymptotically by the modified Pauli-Clemmow method of steepest descent. A far zone approximation is made to obtain the scattered field from which the diffraction coefficient is found for scalar plane, cylindrical or sperical wave incident on the edge. With the introduction of a ray-fixed coordinate system, the dyadic diffraction coefficient for plane or cylindrical EM waves normally indicent on the edge is reduced to the sum of two dyads which can be written alternatively as a 2 X 2 diagonal matrix.

"Self-preservation" of CO(2) gas hydrates--surface microstructure and ice perfection.

PubMed

Falenty, Andrzej; Kuhs, Werner F

2009-12-10

Gas hydrates can exhibit an anomalously slow decomposition outside their thermodynamic stability field; the phenomenon is called "self-preservation" and is mostly studied at ambient pressure and at temperatures between approximately 240 K and the melting point of ice. Here, we present a combination of in situ neutron diffraction studies, pVT work, and ex situ scanning electron microscopy (SEM) on CO(2) clathrates covering a much broader p-T field, stretching from 200 to 270 K and pressures between the hydrate stability limit and 0.6 kPa (6 mbar), a pressure far outside stability. The self-preservation regime above 240 K is confirmed over a broad pressure range and appears to be caused by the annealing of an ice cover formed in the initial hydrate decomposition. Another, previously unknown regime of the self-preservation exists below this temperature, extending however only over a rather narrow pressure range. In this case, the initial ice microstructure is dominated by a fast two-dimensional growth covering rapidly the clathrate surface. All observations lend strong support to the idea that the phenomenon of self-preservation is linked to the permeability of the ice cover governed by (1) the initial microstructure of ice and/or (2) the subsequent annealing of this ice coating. The interplay of the microstructure of newly formed ice and its annealing with the ongoing decomposition reaction leads to various decomposition paths and under certain conditions to a very pronounced preservation anomaly.

Fast computation algorithms for speckle pattern simulation

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

Nascov, Victor; Samoilă, Cornel; Ursuţiu, Doru

2013-11-13

We present our development of a series of efficient computation algorithms, generally usable to calculate light diffraction and particularly for speckle pattern simulation. We use mainly the scalar diffraction theory in the form of Rayleigh-Sommerfeld diffraction formula and its Fresnel approximation. Our algorithms are based on a special form of the convolution theorem and the Fast Fourier Transform. They are able to evaluate the diffraction formula much faster than by direct computation and we have circumvented the restrictions regarding the relative sizes of the input and output domains, met on commonly used procedures. Moreover, the input and output planes canmore » be tilted each to other and the output domain can be off-axis shifted.« less

Expected values and variances of Bragg peak intensities measured in a nanocrystalline powder diffraction experiment

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

Öztürk, Hande; Noyan, I. Cevdet

A rigorous study of sampling and intensity statistics applicable for a powder diffraction experiment as a function of crystallite size is presented. Our analysis yields approximate equations for the expected value, variance and standard deviations for both the number of diffracting grains and the corresponding diffracted intensity for a given Bragg peak. The classical formalism published in 1948 by Alexander, Klug & Kummer [J. Appl. Phys.(1948),19, 742–753] appears as a special case, limited to large crystallite sizes, here. It is observed that both the Lorentz probability expression and the statistics equations used in the classical formalism are inapplicable for nanocrystallinemore » powder samples.« less

Expected values and variances of Bragg peak intensities measured in a nanocrystalline powder diffraction experiment

DOE PAGES

Öztürk, Hande; Noyan, I. Cevdet

2017-08-24

A rigorous study of sampling and intensity statistics applicable for a powder diffraction experiment as a function of crystallite size is presented. Our analysis yields approximate equations for the expected value, variance and standard deviations for both the number of diffracting grains and the corresponding diffracted intensity for a given Bragg peak. The classical formalism published in 1948 by Alexander, Klug & Kummer [J. Appl. Phys.(1948),19, 742–753] appears as a special case, limited to large crystallite sizes, here. It is observed that both the Lorentz probability expression and the statistics equations used in the classical formalism are inapplicable for nanocrystallinemore » powder samples.« less

Crystallization and preliminary X-ray analysis of ginkbilobin-2 from Ginkgo biloba seeds: a novel antifungal protein with homology to the extracellular domain of plant cysteine-rich receptor-like kinases

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

Miyakawa, Takuya; Sawano, Yoriko; Miyazono, Ken-ichi

Purification and crystallization of ginkbilobin-2 and its selenomethionine derivative allowed the collection of complete data to 2.38 Å resolution and multiwavelength anomalous diffraction data sets, respectively. The antifungal protein ginkbilobin-2 (Gnk2) from Ginkgo biloba seeds does not show homology to other pathogenesis-related proteins, but does show homology to the extracellular domain of plant cysteine-rich receptor-like kinases. Native Gnk2 purified from ginkgo nuts and the selenomethionine derivative of recombinant Gnk2 (SeMet-rGnk2) were crystallized by the sitting-drop vapour-diffusion method using different precipitants. X-ray diffraction data were collected from Gnk2 at 2.38 Å resolution and from SeMet-rGnk2 at 2.79 Å resolution using amore » synchrotron-radiation source. The crystals of both proteins belonged to the primitive cubic space group P2{sub 1}3, with unit-cell parameters a = b = c = 143.2 Å.« less

Purification, crystallization and preliminary X-ray diffraction of SecDF, a translocon-associated membrane protein, from Thermus thermophilus

PubMed Central

Tsukazaki, Tomoya; Mori, Hiroyuki; Fukai, Shuya; Numata, Tomoyuki; Perederina, Anna; Adachi, Hiroaki; Matsumura, Hiroyoshi; Takano, Kazufumi; Murakami, Satoshi; Inoue, Tsuyoshi; Mori, Yusuke; Sasaki, Takatomo; Vassylyev, Dmitry G.; Nureki, Osamu; Ito, Koreaki

2006-01-01

Thermus thermophilus has a multi-path membrane protein, TSecDF, as a single-chain homologue of Escherichia coli SecD and SecF, which form a translocon-associated complex required for efficient preprotein translocation and membrane-protein integration. Here, the cloning, expression in E. coli, purification and crystallization of TSecDF are reported. Overproduced TSecDF was solubilized with dodecylmaltoside, chromatographically purified and crystallized by vapour diffusion in the presence of polyethylene glycol. The crystals yielded a maximum resolution of 4.2 Å upon X-ray irradiation, revealing that they belonged to space group P43212. Attempts were made to improve the diffraction quality of the crystals by combinations of micro-stirring, laser-light irradiation and dehydration, which led to the eventual collection of complete data sets at 3.74 Å resolution and preliminary success in the single-wavelength anomalous dispersion analysis. These results provide information that is essential for the determination of the three-dimensional structure of this important membrane component of the protein-translocation machinery. PMID:16582489

Communication: Nanoscale structure of tetradecyltrihexylphosphonium based ionic liquids

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

Hettige, Jeevapani J.; Araque, Juan C.; Margulis, Claudio J., E-mail: claudio-margulis@uiowa.edu

In a recent communication [J. J. Hettige et al., J. Chem. Phys. 140, 111102 (2014)], we investigated the anomalous temperature dependence of the X-ray first sharp diffraction peak (or prepeak) in the tetradecyltrihexylphosphonium bis(trifluoromethylsulfonyl)-amide ionic liquid. Contrary to what was expected and often observed, the first sharp diffraction peak in this system was shown to increase in intensity with increasing temperature. This implies higher intermediate-range periodicity at a higher temperature. Is this counter-intuitive behavior specific to the combination of cation and anion? The current work analyzes the structural behavior of the same cation coupled with six different anions ranging frommore » the small and spherically symmetric Cl{sup −} to the more structurally complex and charge-diffuse NTf{sub 2}{sup −}. In all cases, the same temperature behavior trend for the prepeak is observed independent of anionic nature. We will show that the intensity increase in the prepeak region is associated with the structural behavior of charged liquid subcomponents. Instead, upon a temperature increase, the apolar subcomponents contribute to what would be an expected decrease of prepeak intensity.« less

Investigation of transport properties of FeTe compound

NASA Astrophysics Data System (ADS)

Lodhi, Pavitra Devi; Solanki, Neha; Choudhary, K. K.; Kaurav, Netram

2018-05-01

Transport properties of FeTe parent compound has been investigated by measurements of electrical resistivity, magnetic susceptibility and Seebeck coefficient. The sample was synthesized through a standard solid state reaction route via vacuum encapsulation and characterized by x-ray diffraction, which indicated a tetragonal phase with space group P4/nmm. The parent FeTe compound does not exhibit superconductivity but shows an anomaly in the resistivity measurement at around 67 K, which corresponds to a structural phase transition along with in the vicinity of a magnetic phase transition. In the low temperature regime, Seebeck coefficient, S(T), exhibited an anomalous dip feature and negative throughout the temperature range, indicating electron-like charge carrier conduction mechanism.

Inelastic response of silicon to shock compression.

PubMed

Higginbotham, A; Stubley, P G; Comley, A J; Eggert, J H; Foster, J M; Kalantar, D H; McGonegle, D; Patel, S; Peacock, L J; Rothman, S D; Smith, R F; Suggit, M J; Wark, J S

2016-04-13

The elastic and inelastic response of [001] oriented silicon to laser compression has been a topic of considerable discussion for well over a decade, yet there has been little progress in understanding the basic behaviour of this apparently simple material. We present experimental x-ray diffraction data showing complex elastic strain profiles in laser compressed samples on nanosecond timescales. We also present molecular dynamics and elasticity code modelling which suggests that a pressure induced phase transition is the cause of the previously reported 'anomalous' elastic waves. Moreover, this interpretation allows for measurement of the kinetic timescales for transition. This model is also discussed in the wider context of reported deformation of silicon to rapid compression in the literature.

Structure of the catalytic domain of Plasmodium falciparum ARF GTPase-activating protein (ARFGAP)

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

Cook, William J.; Senkovich, Olga; Chattopadhyay, Debasish

2012-03-26

The crystal structure of the catalytic domain of the ADP ribosylation factor GTPase-activating protein (ARFGAP) from Plasmodium falciparum has been determined and refined to 2.4 {angstrom} resolution. Multiwavelength anomalous diffraction (MAD) data were collected utilizing the Zn{sup 2+} ion bound at the zinc-finger domain and were used to solve the structure. The overall structure of the domain is similar to those of mammalian ARFGAPs. However, several amino-acid residues in the area where GAP interacts with ARF1 differ in P. falciparum ARFGAP. Moreover, a number of residues that form the dimer interface in the crystal structure are unique in P. falciparummore » ARFGAP.« less

Fast iodide-SAD phasing for high-throughput membrane protein structure determination

PubMed Central

Melnikov, Igor; Polovinkin, Vitaly; Kovalev, Kirill; Gushchin, Ivan; Shevtsov, Mikhail; Shevchenko, Vitaly; Mishin, Alexey; Alekseev, Alexey; Rodriguez-Valera, Francisco; Borshchevskiy, Valentin; Cherezov, Vadim; Leonard, Gordon A.; Gordeliy, Valentin; Popov, Alexander

2017-01-01

We describe a fast, easy, and potentially universal method for the de novo solution of the crystal structures of membrane proteins via iodide–single-wavelength anomalous diffraction (I-SAD). The potential universality of the method is based on a common feature of membrane proteins—the availability at the hydrophobic-hydrophilic interface of positively charged amino acid residues with which iodide strongly interacts. We demonstrate the solution using I-SAD of four crystal structures representing different classes of membrane proteins, including a human G protein–coupled receptor (GPCR), and we show that I-SAD can be applied using data collection strategies based on either standard or serial x-ray crystallography techniques. PMID:28508075

Fast iodide-SAD phasing for high-throughput membrane protein structure determination.

PubMed

Melnikov, Igor; Polovinkin, Vitaly; Kovalev, Kirill; Gushchin, Ivan; Shevtsov, Mikhail; Shevchenko, Vitaly; Mishin, Alexey; Alekseev, Alexey; Rodriguez-Valera, Francisco; Borshchevskiy, Valentin; Cherezov, Vadim; Leonard, Gordon A; Gordeliy, Valentin; Popov, Alexander

2017-05-01

We describe a fast, easy, and potentially universal method for the de novo solution of the crystal structures of membrane proteins via iodide-single-wavelength anomalous diffraction (I-SAD). The potential universality of the method is based on a common feature of membrane proteins-the availability at the hydrophobic-hydrophilic interface of positively charged amino acid residues with which iodide strongly interacts. We demonstrate the solution using I-SAD of four crystal structures representing different classes of membrane proteins, including a human G protein-coupled receptor (GPCR), and we show that I-SAD can be applied using data collection strategies based on either standard or serial x-ray crystallography techniques.

Detecting rare, abnormally large grains by x-ray diffraction

DOE PAGES

Boyce, Brad L.; Furnish, Timothy Allen; Padilla, H. A.; ...

2015-07-16

Bimodal grain structures are common in many alloys, arising from a number of different causes including incomplete recrystallization and abnormal grain growth. These bimodal grain structures have important technological implications, such as the well-known Goss texture which is now a cornerstone for electrical steels. Yet our ability to detect bimodal grain distributions is largely confined to brute force cross-sectional metallography. The present study presents a new method for rapid detection of unusually large grains embedded in a sea of much finer grains. Traditional X-ray diffraction-based grain size measurement techniques such as Scherrer, Williamson–Hall, or Warren–Averbach rely on peak breadth andmore » shape to extract information regarding the average crystallite size. However, these line broadening techniques are not well suited to identify a very small fraction of abnormally large grains. The present method utilizes statistically anomalous intensity spikes in the Bragg peak to identify regions where abnormally large grains are contributing to diffraction. This needle-in-a-haystack technique is demonstrated on a nanocrystalline Ni–Fe alloy which has undergone fatigue-induced abnormal grain growth. In this demonstration, the technique readily identifies a few large grains that occupy <0.00001 % of the interrogation volume. Finally, while the technique is demonstrated in the current study on nanocrystalline metal, it would likely apply to any bimodal polycrystal including ultrafine grained and fine microcrystalline materials with sufficiently distinct bimodal grain statistics.« less

Spatiotemporal optical pulse transformation by a resonant diffraction grating

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

Golovastikov, N. V.; Bykov, D. A., E-mail: bykovd@gmail.com; Doskolovich, L. L., E-mail: leonid@smr.ru

The diffraction of a spatiotemporal optical pulse by a resonant diffraction grating is considered. The pulse diffraction is described in terms of the signal (the spatiotemporal incident pulse envelope) passage through a linear system. An analytic approximation in the form of a rational function of two variables corresponding to the angular and spatial frequencies has been obtained for the transfer function of the system. A hyperbolic partial differential equation describing the general form of the incident pulse envelope transformation upon diffraction by a resonant diffraction grating has been derived from the transfer function. A solution of this equation has beenmore » obtained for the case of normal incidence of a pulse with a central frequency lying near the guided-mode resonance of a diffraction structure. The presented results of numerical simulations of pulse diffraction by a resonant grating show profound changes in the pulse envelope shape that closely correspond to the proposed theoretical description. The results of the paper can be applied in creating new devices for optical pulse shape transformation, in optical information processing problems, and analog optical computations.« less

Vibration-translation energy transfer in anharmonic diatomic molecules. 1: A critical evaluation of the semiclassical approximation

NASA Technical Reports Server (NTRS)

Mckenzie, R. L.

1974-01-01

The semiclassical approximation is applied to anharmonic diatomic oscillators in excited initial states. Multistate numerical solutions giving the vibrational transition probabilities for collinear collisions with an inert atom are compared with equivalent, exact quantum-mechanical calculations. Several symmetrization methods are shown to correlate accurately the predictions of both theories for all initial states, transitions, and molecular types tested, but only if coupling of the oscillator motion and the classical trajectory of the incident particle is considered. In anharmonic heteronuclear molecules, the customary semiclassical method of computing the classical trajectory independently leads to transition probabilities with anomalous low-energy resonances. Proper accounting of the effects of oscillator compression and recoil on the incident particle trajectory removes the anomalies and restores the applicability of the semiclassical approximation.

Data processing software suite SITENNO for coherent X-ray diffraction imaging using the X-ray free-electron laser SACLA.

PubMed

Sekiguchi, Yuki; Oroguchi, Tomotaka; Takayama, Yuki; Nakasako, Masayoshi

2014-05-01

Coherent X-ray diffraction imaging is a promising technique for visualizing the structures of non-crystalline particles with dimensions of micrometers to sub-micrometers. Recently, X-ray free-electron laser sources have enabled efficient experiments in the `diffraction before destruction' scheme. Diffraction experiments have been conducted at SPring-8 Angstrom Compact free-electron LAser (SACLA) using the custom-made diffraction apparatus KOTOBUKI-1 and two multiport CCD detectors. In the experiments, ten thousands of single-shot diffraction patterns can be collected within several hours. Then, diffraction patterns with significant levels of intensity suitable for structural analysis must be found, direct-beam positions in diffraction patterns determined, diffraction patterns from the two CCD detectors merged, and phase-retrieval calculations for structural analyses performed. A software suite named SITENNO has been developed to semi-automatically apply the four-step processing to a huge number of diffraction data. Here, details of the algorithm used in the suite are described and the performance for approximately 9000 diffraction patterns collected from cuboid-shaped copper oxide particles reported. Using the SITENNO suite, it is possible to conduct experiments with data processing immediately after the data collection, and to characterize the size distribution and internal structures of the non-crystalline particles.

Data processing software suite SITENNO for coherent X-ray diffraction imaging using the X-ray free-electron laser SACLA

PubMed Central

Sekiguchi, Yuki; Oroguchi, Tomotaka; Takayama, Yuki; Nakasako, Masayoshi

2014-01-01

Coherent X-ray diffraction imaging is a promising technique for visualizing the structures of non-crystalline particles with dimensions of micrometers to sub-micrometers. Recently, X-ray free-electron laser sources have enabled efficient experiments in the ‘diffraction before destruction’ scheme. Diffraction experiments have been conducted at SPring-8 Angstrom Compact free-electron LAser (SACLA) using the custom-made diffraction apparatus KOTOBUKI-1 and two multiport CCD detectors. In the experiments, ten thousands of single-shot diffraction patterns can be collected within several hours. Then, diffraction patterns with significant levels of intensity suitable for structural analysis must be found, direct-beam positions in diffraction patterns determined, diffraction patterns from the two CCD detectors merged, and phase-retrieval calculations for structural analyses performed. A software suite named SITENNO has been developed to semi-automatically apply the four-step processing to a huge number of diffraction data. Here, details of the algorithm used in the suite are described and the performance for approximately 9000 diffraction patterns collected from cuboid-shaped copper oxide particles reported. Using the SITENNO suite, it is possible to conduct experiments with data processing immediately after the data collection, and to characterize the size distribution and internal structures of the non-crystalline particles. PMID:24763651

Biophysical modeling of forward scattering from bacterial colonies using scalar diffraction theory

NASA Astrophysics Data System (ADS)

Bae, Euiwon; Banada, Padmapriya P.; Huff, Karleigh; Bhunia, Arun K.; Robinson, J. Paul; Hirleman, E. Daniel

2007-06-01

A model for forward scattering from bacterial colonies is presented. The colonies of interest consist of approximately 1012-1013 individual bacteria densely packed in a configuration several millimeters in diameter and approximately 0.1-0.2 mm in thickness. The model is based on scalar diffraction theory and accounts for amplitude and phase modulation created by three macroscopic properties of the colonies: phase modulation due to the surface topography, phase modulation due to the radial structure observed from some strains and species, and diffraction from the outline of the colony. Phase contrast and confocal microscopy were performed to provide quantitative information on the shape and internal structure of the colonies. The computed results showed excellent agreement with the experimental scattering data for three different Listeria species: Listeria innocua, Listeria ivanovii, and Listeria monocytogenes. The results provide a physical explanation for the unique and distinctive scattering signatures produced by colonies of closely related Listeria species and support the efficacy of forward scattering for rapid detection and classification of pathogens without tagging.

Nanomodulated electron beams via electron diffraction and emittance exchange for coherent x-ray generation

DOE PAGES

Nanni, E. A.; Graves, W. S.; Moncton, D. E.

2018-01-19

We present a new method for generation of relativistic electron beams with current modulation on the nanometer scale and below. The current modulation is produced by diffracting relativistic electrons in single crystal Si, accelerating the diffracted beam and imaging the crystal structure, then transferring the image into the temporal dimension via emittance exchange. The modulation period can be tuned by adjusting electron optics after diffraction. This tunable longitudinal modulation can have a period as short as a few angstroms, enabling production of coherent hard x-rays from a source based on inverse Compton scattering with total accelerator length of approximately tenmore » meters. Electron beam simulations from cathode emission through diffraction, acceleration, and image formation with variable magnification are presented along with estimates of the coherent x-ray output properties.« less

Nanomodulated electron beams via electron diffraction and emittance exchange for coherent x-ray generation

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

Nanni, E. A.; Graves, W. S.; Moncton, D. E.

We present a new method for generation of relativistic electron beams with current modulation on the nanometer scale and below. The current modulation is produced by diffracting relativistic electrons in single crystal Si, accelerating the diffracted beam and imaging the crystal structure, then transferring the image into the temporal dimension via emittance exchange. The modulation period can be tuned by adjusting electron optics after diffraction. This tunable longitudinal modulation can have a period as short as a few angstroms, enabling production of coherent hard x-rays from a source based on inverse Compton scattering with total accelerator length of approximately tenmore » meters. Electron beam simulations from cathode emission through diffraction, acceleration, and image formation with variable magnification are presented along with estimates of the coherent x-ray output properties.« less

Frequency dispersions of human skin dielectrics.

PubMed Central

Poon, C S; Choy, T T

1981-01-01

The electrical properties of many biological materials are known to exhibit frequency dispersions. In the human skin, the impedance measured at various frequencies closely describes a circular locus of the Cole-Cole type in the complex impedance plane. In this report, the formative mechanisms responsible for the anomalous circular-arc behavior of skin impedance were investigated, using data from impedance measurements taken after successive strippings of the skin. The data were analyzed with respect to changes in the parameters of the equivalent Cole-Cole model after each stripping. For an exponential resistivity profile (Tregear, 1966, Physical Functions of Skin; Yamamoto and Yamamoto, 1976, Med. Biol. Eng., 14:151--158), the profile of the dielectric constant was shown to be uniform across the epidermis. Based on these results, a structural model has been formulated in terms of the relaxation theory of Maxwell and Wagner for inhomogeneous dielectric materials. The impedance locus obtained from the model approximates a circular are with phase constant alpha = 0.82, which compares favorably with experimental data. At higher frequencies a constant-phase, frequency-dependent component having the same phase constant alpha is also demonstrated. It is suggested that an approximately rectangular distribution of the relaxation time over the epidermal dielectric sheath is adequate to account for the anomalous frequency characteristics of human skin impedance. PMID:7213928

Subleading Regge limit from a soft anomalous dimension

NASA Astrophysics Data System (ADS)

Brüser, Robin; Caron-Huot, Simon; Henn, Johannes M.

2018-04-01

Wilson lines capture important features of scattering amplitudes, for example soft effects relevant for infrared divergences, and the Regge limit. Beyond the leading power approximation, corrections to the eikonal picture have to be taken into account. In this paper, we study such corrections in a model of massive scattering amplitudes in N=4 super Yang-Mills, in the planar limit, where the mass is generated through a Higgs mechanism. Using known three-loop analytic expressions for the scattering amplitude, we find that the first power suppressed term has a very simple form, equal to a single power law. We propose that its exponent is governed by the anomalous dimension of a Wilson loop with a scalar inserted at the cusp, and we provide perturbative evidence for this proposal. We also analyze other limits of the amplitude and conjecture an exact formula for a total cross-section at high energies.

High electric field conduction in low-alkali boroaluminosilicate glass

NASA Astrophysics Data System (ADS)

Dash, Priyanka; Yuan, Mengxue; Gao, Jun; Furman, Eugene; Lanagan, Michael T.

2018-02-01

Electrical conduction in silica-based glasses under a low electric field is dominated by high mobility ions such as sodium, and there is a transition from ionic transport to electronic transport as the electric field exceeds 108 V/m at low temperatures. Electrical conduction under a high electric field was investigated in thin low-alkali boroaluminosilicate glass samples, showing nonlinear conduction with the current density scaling approximately with E1/2, where E is the electric field. In addition, thermally stimulated depolarization current (TSDC) characterization was carried out on room-temperature electrically poled glass samples, and an anomalous discharging current flowing in the same direction as the charging current was observed. High electric field conduction and TSDC results led to the conclusion that Poole-Frenkel based electronic transport occurs in the mobile-cation-depleted region adjacent to the anode, and accounts for the observed anomalous current.

The missing impact craters on Venus

NASA Technical Reports Server (NTRS)

Speidel, D. H.

1993-01-01

The size-frequency pattern of the 842 impact craters on Venus measured to date can be well described (across four standard deviation units) as a single log normal distribution with a mean crater diameter of 14.5 km. This result was predicted in 1991 on examination of the initial Magellan analysis. If this observed distribution is close to the real distribution, the 'missing' 90 percent of the small craters and the 'anomalous' lack of surface splotches may thus be neither missing nor anomalous. I think that the missing craters and missing splotches can be satisfactorily explained by accepting that the observed distribution approximates the real one, that it is not craters that are missing but the impactors. What you see is what you got. The implication that Venus crossing impactors would have the same type of log normal distribution is consistent with recently described distribution for terrestrial craters and Earth crossing asteroids.

Chiral magnetic effect of light

NASA Astrophysics Data System (ADS)

Hayata, Tomoya

2018-05-01

We study a photonic analog of the chiral magnetic (vortical) effect. We discuss that the vector component of magnetoelectric tensors plays a role of "vector potential," and its rotation is understood as "magnetic field" of a light. Using the geometrical optics approximation, we show that "magnetic fields" cause an anomalous shift of a wave packet of a light through an interplay with the Berry curvature of photons. The mechanism is the same as that of the chiral magnetic (vortical) effect of a chiral fermion, so that we term the anomalous shift "chiral magnetic effect of a light." We further study the chiral magnetic effect of a light beyond geometric optics by directly solving the transmission problem of a wave packet at a surface of a magnetoelectric material. We show that the experimental signal of the chiral magnetic effect of a light is the nonvanishing of transverse displacements for the beam normally incident to a magnetoelectric material.

Anomalous Expansion of Coronal Mass Ejections During Solar Cycle 24 and Its Space Weather Implications

NASA Technical Reports Server (NTRS)

Gopalswamy, Nat; Akiyama, Sachiko; Yashiro, Seiji; Xie, Hong; Makela, Pertti; Michalek, Grzegorz

2014-01-01

The familiar correlation between the speed and angular width of coronal mass ejections (CMEs) is also found in solar cycle 24, but the regression line has a larger slope: for a given CME speed, cycle 24 CMEs are significantly wider than those in cycle 23. The slope change indicates a significant change in the physical state of the heliosphere, due to the weak solar activity. The total pressure in the heliosphere (magnetic + plasma) is reduced by approximately 40%, which leads to the anomalous expansion of CMEs explaining the increased slope. The excess CME expansion contributes to the diminished effectiveness of CMEs in producing magnetic storms during cycle 24, both because the magnetic content of the CMEs is diluted and also because of the weaker ambient fields. The reduced magnetic field in the heliosphere may contribute to the lack of solar energetic particles accelerated to very high energies during this cycle.

Can Anomalous Amplification be Attained without Postselection?

PubMed

Martínez-Rincón, Julián; Liu, Wei-Tao; Viza, Gerardo I; Howell, John C

2016-03-11

We present a parameter estimation technique based on performing joint measurements of a weak interaction away from the weak-value-amplification approximation. Two detectors are used to collect full statistics of the correlations between two weakly entangled degrees of freedom. Without discarding of data, the protocol resembles the anomalous amplification of an imaginary-weak-value-like response. The amplification is induced in the difference signal of both detectors allowing robustness to different sources of technical noise, and offering in addition the advantages of balanced signals for precision metrology. All of the Fisher information about the parameter of interest is collected. A tunable phase controls the strength of the amplification response. We experimentally demonstrate the proposed technique by measuring polarization rotations in a linearly polarized laser pulse. We show that in the presence of technical noise the effective sensitivity and precision of a split detector is increased when compared to a conventional continuous-wave balanced detection technique.

Can Anomalous Amplification be Attained without Postselection?

NASA Astrophysics Data System (ADS)

Martínez-Rincón, Julián; Liu, Wei-Tao; Viza, Gerardo I.; Howell, John C.

2016-03-01

We present a parameter estimation technique based on performing joint measurements of a weak interaction away from the weak-value-amplification approximation. Two detectors are used to collect full statistics of the correlations between two weakly entangled degrees of freedom. Without discarding of data, the protocol resembles the anomalous amplification of an imaginary-weak-value-like response. The amplification is induced in the difference signal of both detectors allowing robustness to different sources of technical noise, and offering in addition the advantages of balanced signals for precision metrology. All of the Fisher information about the parameter of interest is collected. A tunable phase controls the strength of the amplification response. We experimentally demonstrate the proposed technique by measuring polarization rotations in a linearly polarized laser pulse. We show that in the presence of technical noise the effective sensitivity and precision of a split detector is increased when compared to a conventional continuous-wave balanced detection technique.

Anomalous Price Impact and the Critical Nature of Liquidity in Financial Markets

NASA Astrophysics Data System (ADS)

Tóth, B.; Lempérière, Y.; Deremble, C.; de Lataillade, J.; Kockelkoren, J.; Bouchaud, J.-P.

2011-10-01

We propose a dynamical theory of market liquidity that predicts that the average supply/demand profile is V shaped and vanishes around the current price. This result is generic, and only relies on mild assumptions about the order flow and on the fact that prices are, to a first approximation, diffusive. This naturally accounts for two striking stylized facts: First, large metaorders have to be fragmented in order to be digested by the liquidity funnel, which leads to a long memory in the sign of the order flow. Second, the anomalously small local liquidity induces a breakdown of the linear response and a diverging impact of small orders, explaining the “square-root” impact law, for which we provide additional empirical support. Finally, we test our arguments quantitatively using a numerical model of order flow based on the same minimal ingredients.

A diffraction correction for storage and loss moduli imaging using radiation force based elastography.

PubMed

Budelli, Eliana; Brum, Javier; Bernal, Miguel; Deffieux, Thomas; Tanter, Mickaël; Lema, Patricia; Negreira, Carlos; Gennisson, Jean-Luc

2017-01-07

Noninvasive evaluation of the rheological behavior of soft tissues may provide an important diagnosis tool. Nowadays, available commercial ultrasound systems only provide shear elasticity estimation by shear wave speed assessment under the hypothesis of a purely elastic model. However, to fully characterize the rheological behavior of tissues, given by its storage (G') and loss (G″) moduli, it is necessary to estimate both: shear wave speed and shear wave attenuation. Most elastography techniques use the acoustic radiation force to generate shear waves. For this type of source the shear waves are not plane and a diffraction correction is needed to properly estimate the shear wave attenuation. The use of a cylindrical wave approximation to evaluate diffraction has been proposed by other authors before. Here the validity of such approximation is numerically and experimentally revisited. Then, it is used to generate images of G' and G″ in heterogeneous viscoelastic mediums. A simulation algorithm based on the anisotropic and viscoelastic Green's function was used to establish the validity of the cylindrical approximation. Moreover, two experiments were carried out: a transient elastography experiment where plane shear waves were generated using a vibrating plate and a SSI experiment that uses the acoustic radiation force to generate shear waves. For both experiments the shear wave propagation was followed with an ultrafast ultrasound scanner. Then, the shear wave velocity and shear wave attenuation were recovered from the phase and amplitude decay versus distance respectively. In the SSI experiment the cylindrical approximation was applied to correct attenuation due to diffraction effects. The numerical and experimental results validate the use of a cylindrical correction to assess shear wave attenuation. Finally, by applying the cylindrical correction G' and G″ images were generated in heterogeneous phantoms and a preliminary in vivo feasibility study was carried out in the human liver.

A diffraction correction for storage and loss moduli imaging using radiation force based elastography

NASA Astrophysics Data System (ADS)

Budelli, Eliana; Brum, Javier; Bernal, Miguel; Deffieux, Thomas; Tanter, Mickaël; Lema, Patricia; Negreira, Carlos; Gennisson, Jean-Luc

2017-01-01

Noninvasive evaluation of the rheological behavior of soft tissues may provide an important diagnosis tool. Nowadays, available commercial ultrasound systems only provide shear elasticity estimation by shear wave speed assessment under the hypothesis of a purely elastic model. However, to fully characterize the rheological behavior of tissues, given by its storage (G‧) and loss (G″) moduli, it is necessary to estimate both: shear wave speed and shear wave attenuation. Most elastography techniques use the acoustic radiation force to generate shear waves. For this type of source the shear waves are not plane and a diffraction correction is needed to properly estimate the shear wave attenuation. The use of a cylindrical wave approximation to evaluate diffraction has been proposed by other authors before. Here the validity of such approximation is numerically and experimentally revisited. Then, it is used to generate images of G‧ and G″ in heterogeneous viscoelastic mediums. A simulation algorithm based on the anisotropic and viscoelastic Green’s function was used to establish the validity of the cylindrical approximation. Moreover, two experiments were carried out: a transient elastography experiment where plane shear waves were generated using a vibrating plate and a SSI experiment that uses the acoustic radiation force to generate shear waves. For both experiments the shear wave propagation was followed with an ultrafast ultrasound scanner. Then, the shear wave velocity and shear wave attenuation were recovered from the phase and amplitude decay versus distance respectively. In the SSI experiment the cylindrical approximation was applied to correct attenuation due to diffraction effects. The numerical and experimental results validate the use of a cylindrical correction to assess shear wave attenuation. Finally, by applying the cylindrical correction G‧ and G″ images were generated in heterogeneous phantoms and a preliminary in vivo feasibility study was carried out in the human liver.

Borman effect in resonant diffraction of X-rays

NASA Astrophysics Data System (ADS)

Oreshko, A. P.

2013-08-01

A dynamic theory of resonant diffraction (occurring when the energy of incident radiation is close to the energy of the absorption edge of an element in the composition of a given substance) of synchronous X-rays is developed in the two-wave approximation in the coplanar Laue geometry for large grazing angles in perfect crystals. A sharp decrease in the absorption coefficient in the substance with simultaneously satisfied diffraction conditions (Borman effect) is demonstrated, and the theoretical and first experimental results are compared. The calculations reveal the possibility of applying this approach in analyzing the quadrupole-quadrupole contribution to the absorption coefficient.

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

Coherent x-ray diffraction imaging with nanofocused illumination.

PubMed

Schroer, C G; Boye, P; Feldkamp, J M; Patommel, J; Schropp, A; Schwab, A; Stephan, S; Burghammer, M; Schöder, S; Riekel, C

2008-08-29

Coherent x-ray diffraction imaging is an x-ray microscopy technique with the potential of reaching spatial resolutions well beyond the diffraction limits of x-ray microscopes based on optics. However, the available coherent dose at modern x-ray sources is limited, setting practical bounds on the spatial resolution of the technique. By focusing the available coherent flux onto the sample, the spatial resolution can be improved for radiation-hard specimens. A small gold particle (size <100 nm) was illuminated with a hard x-ray nanobeam (E=15.25 keV, beam dimensions approximately 100 x 100 nm2) and is reconstructed from its coherent diffraction pattern. A resolution of about 5 nm is achieved in 600 s exposure time.

High-Energy Particle Showers Observed at Ground Level in Coincidence with Downward Lightning Leaders at the Telescope Array Observatory

NASA Astrophysics Data System (ADS)

Belz, John; Abbasi, Rasha; Le Von, Ryan; Krehbiel, Paul; Remington, Jackson; Rison, William

Terrestrial Gamma Ray Flashes (TGFs) detected by satellite observations have been shown to be generated by upward propagating negative leaders at altitudes of about 10 to 12 km above Mean Sea Level (MSL), and have durations ranging between a few hundred microseconds and a few milliseconds. The Telescope Array Cosmic Ray observatory, designed to observe air showers induced by ultra high energy cosmic rays, includes a surface scintillator detector (SD) covering approximately 700 square kilometers on a 1.2 km grid. Following the observation of anomalous SD triggers correlated with local lightning activity, a Lightning Mapping Array (LMA) and slow electric field antenna were installed at the TA site in order to characterize the lightning associated with these anomalous triggers. In this talk, we present evidence that the anomalous triggers are produced during the initial breakdown phase of fast, downward propagating, negative leaders above the detectors which produced the triggers. The durations of the high energy radiation are a few hundred microseconds, similar to satellite observations of TGFs. The triggers were produced within a few hundred microseconds of the initiation of the leaders, when the leaders were at an altitude of about 3 to 4 km MSL. The TA scintillation detectors are not optimized for gamma ray detection, however we present the results of simulations demonstrating that the fluxes observed are consistent with this picture. We conclude that the anomalous triggers observed by TA are clearly due to high energy radiation produced by the fast downward propagating negative leaders, and are probably downward-directed TGFs.

Extending the validation of multi-mode model for anomalous transport to high beta poloidal tokamak scenario in DIII-D

NASA Astrophysics Data System (ADS)

Pankin, A. Y.; Kritz, A. H.; Rafiq, T.; Garofalo, A. M.; Holod, I.; Weiland, J.

2018-05-01

The Multi-Mode Model (MMM7.1) for anomalous transport is tested in predictive modeling of temperature profiles of a high beta poloidal DIII-D discharge. This new H-mode plasma regime, with high beta poloidal and high bootstrap currents, has been studied in DIII-D tokamak discharges [A. Garofalo et al., Nucl. Fusion 55, 123025 (2015)]. The role of instabilities that can drive the anomalous transport described by MMM7.1 is investigated. The temperature profiles for a high beta poloidal DIII-D discharge are computed using the NCLASS model for the neoclassical transport and the Weiland and Electron Temperature Gradient (ETG) components of the MMM7.1 model for the anomalous transport. The neoclassical transport is found to be the main contributor to the ion thermal transport in the plasma core. The contributions from the ion temperature gradient driven modes are found to be important only outside of the internal transport barrier. The magnitudes of the predicted temperature profiles are found to be in a reasonable agreement with experimental profiles. The simulation results approximately reproduce the internal transport barrier in the ion temperature profile but not in the electron temperature profile due to a weak dependence of the ETG driven transport on the Shafranov shift in the ETG component of MMM7.1. Possible effects that can contribute to stabilization of these modes, for example, effects associated with the large beta poloidal such as the Shafranov shift stabilization in the MMM7.1 model, are discussed. It is demonstrated that the E × B flow shear has a relatively small effect in the formation of the internal transport barrier in the high beta poloidal DIII-D discharge 154406. The Shafranov shift (alpha stabilization) and small or reversed magnetic shear profiles are found to be the primary reasons for quenched anomalous transport in this discharge.

A very slow basal layer underlying large-scale low-velocity anomalies in the lower mantle beneath the Pacific: evidence from core phases

NASA Astrophysics Data System (ADS)

Garnero, Edward J.; Helmberger, Donald V.

A multi-phase analysis using long-period World Wide Standardized Seismograph Network and Canadian Network data has been conducted using core-phases for deep focus events from the southwest Pacific. These include SKS, S2KS, SV diff, and SP dKS. The last phase emerges from SKS near 106° and is associated with a P-wave diffracting along the bottom of the mantle. Patterns in S2KS - SKS differential travel times ( TS2KS - SKS) correlate with those in SP dKS - SKS ( TSP dKS - SKS ). TS2KS - SKS values strongly depend on variations in VS structure in the lower third of the mantle, whereas TSP dKS - SKS values mainly depend on VP structure and variations in a thin zone (100 km or less) at the very base of the mantle. Anomalously large TS2KS - SKS and TSP dKS - SKS values (relative to the Preliminary Reference Earth Model (PREM)) are present for Fiji-Tonga and Kermadec events (recorded in North and South America), along with anomalously large SV diff amplitudes well into the core's shadow. More northerly paths beneath the Pacific to North America for Indonesian and Solomon events display both PREM-like and anomalous times. A model compatible with the observations is presented, and contains a thin very-low-velocity layer at the base of the mantle that underlies the large volumetric lower-mantle low-velocity regions in the southwest Pacific. A low-velocity layer of 20-100 km thickness with reductions of up to 5-10% (relative to PREM) can reproduce TSP dKS - SKS as well as SV diff amplitudes. Large-scale (more than 1000 km) lower-mantle VS heterogeneity (2-4%) can explain long-wavelength trends in TS2KS - SKS. The exact thickness and velocity reduction in the basal layer is uncertain, owing to difficulties in resolving whether anomalous structure occurs on the source- and/or receiver-side of wavepaths (at the CMB).

Nature, diffraction-free propagation via space-time correlations, and nonlinear generation of time-diffracting light beams

NASA Astrophysics Data System (ADS)

Porras, Miguel A.

2018-06-01

We investigate the properties of the recently introduced time-diffracting (TD) beams in free space. They are shown to be paraxial and quasimonochromatic realizations of spatiotemporal localized waves traveling undistorted at arbitrary speeds. The paraxial and quasimonochromatic regime is shown to be necessary to observe what can properly be named diffraction in time. In this regime, the spatiotemporal frequency correlations for diffraction-free propagation are approximated by parabolic correlations. Time-diffracting beams of finite energy traveling at quasiluminal velocities are seen to form substantially longer foci or needles of light than the so-called abruptly focusing and defocusing needle of light or limiting TD beam of infinite speed. Exploring the properties of TD beams under Lorentz transformations and their transformation by paraxial optical systems, we realize that the nonlinear polarization of material media induced by a strongly localized fundamental pump wave generates a TD beam at its second harmonic, whose diffraction-free behavior as a needle of light in free space can be optimized with a standard 4 f -imager system.

Extreme coastal erosion enhanced by anomalous extratropical storm wave direction.

PubMed

Harley, Mitchell D; Turner, Ian L; Kinsela, Michael A; Middleton, Jason H; Mumford, Peter J; Splinter, Kristen D; Phillips, Matthew S; Simmons, Joshua A; Hanslow, David J; Short, Andrew D

2017-07-20

Extratropical cyclones (ETCs) are the primary driver of large-scale episodic beach erosion along coastlines in temperate regions. However, key drivers of the magnitude and regional variability in rapid morphological changes caused by ETCs at the coast remain poorly understood. Here we analyze an unprecedented dataset of high-resolution regional-scale morphological response to an ETC that impacted southeast Australia, and evaluate the new observations within the context of an existing long-term coastal monitoring program. This ETC was characterized by moderate intensity (for this regional setting) deepwater wave heights, but an anomalous wave direction approximately 45 degrees more counter-clockwise than average. The magnitude of measured beach volume change was the largest in four decades at the long-term monitoring site and, at the regional scale, commensurate with that observed due to extreme North Atlantic hurricanes. Spatial variability in morphological response across the study region was predominantly controlled by alongshore gradients in storm wave energy flux and local coastline alignment relative to storm wave direction. We attribute the severity of coastal erosion observed due to this ETC primarily to its anomalous wave direction, and call for greater research on the impacts of changing storm wave directionality in addition to projected future changes in wave heights.

Multifrequency behaviour of the anomalous events of PSR J0922+0638

NASA Astrophysics Data System (ADS)

Shaifullah, G.; Tiburzi, C.; Osłowski, S.; Verbiest, J. P. W.; Szary, A.; Künsemöller, J.; Horneffer, A.; Anderson, J.; Kramer, M.; Schwarz, D. J.; Mann, G.; Steinmetz, M.; Vocks, C.

2018-06-01

PSR J0922+0638 (B0919+06) shows unexplained anomalous variations in the on-pulse phase, where the pulse appears to episodically move to an earlier longitude for a few tens of rotations before reverting to the usual phase for approximately several hundred to more than a thousand rotations. These events, where the pulse moves in phase by up to 5°, have been previously detected in observations from ˜300 to 2000 MHz. We present simultaneous observations from the Effelsberg 100-m radio telescope at 1350 MHz and the Bornim (Potsdam) station of the LOw Frequency ARray at 150 MHz. Our observations present the first evidence for an absence of the anomalous phase-shifting behaviour at 150 MHz. Instead, the observed intensity at the usual pulse-phase typically decreases, often showing a pseudo-nulling feature corresponding to the times when phase shifts are observed at 1350 MHz. The presence of weak emission at the usual pulse-phase supports the theory that these shifts may result from processes similar to the `profile-absorption' expected to operate for PSR J0814+7429 (B0809+74). A possible mechanism for this could be intrinsic variations of the emission within the pulsar's beam combined with absorption by expanding shells of electrons in the line of sight.

Evolution of Quasiparticle Excitations in a Doped Hubbard Model

NASA Astrophysics Data System (ADS)

Hess, D. W.; Deisz, J. J.; Serene, J. W.

1997-03-01

Self-consistent calculations in the fluctuation exchange approximation for the 2D Hubbard model at half-filling show the evolution of anomalous structure in the self-energy at low energy with decreasing temperature. This structure is inconsistent with a Fermi liquid interpretation of evolving quasiparticle excitations.(J.J. Deisz, D.W. Hess, J.W. Serene, Phys. Rev. Lett. 76), 1312 (1996). Here we present calculations for a doped 2D Hubbard model with U=4t, n = 0.87 and for temperatures down to ~ 0.01t. Unlike the self-energy of the half-filled case, the slope of Re Σ(k_F, \\varepsilon) remains negative and | Im Σ(k_F, \\varepsilon)| shows no anomalous structure and is roughly parabolic at low energy with a very small magnitude at \\varepsilon = 0. In contrast to the `shadows' of antiferromagnetic order observed for half-filling, structure observed in the single-particle spectral function for momenta not on the Fermi surface are consistent with the characteristic depression at \\varepsilon =0 expected for an evolving Fermi liquid.(See e.g.) P.G. Mc Queen, D.W. Hess, J.W. Serene, Phys. Rev. Lett. 71, 129 (1993). No anomalous structure associated with incipient antiferromagnetic order is evident in the momentum distribution function.

X-Ray Spectroscopies of Warm Dense Matter

NASA Astrophysics Data System (ADS)

Hoidn, Oliver

This dissertation provides a perspective on the role of x-ray spectroscopy and diffraction diagnostics in experimental studies of warm dense matter (WDM). The primary focus of the work I discuss is the development of techniques to measure the structure and state variables of laboratory-generated WDM with a view towards both phenomenlogy and placing contraints on theoretical models. I present techniques adapted to two experimental venues for WDM studies: large-scale laser plasma facilities and x-ray free electron lasers. My focus is on the latter, in the context of which I have studied a dose enhancement technique that exploits nonlocal heat transport in nanostructured targets and considered several aspects of optimizing x-ray diffraction measurements. This work came into play in beam runs at the Linac Coherent Light Source (LCLS) in which my group performed x-ray diffraction studies of several materials heated to eV-scale temperatures. The results from these experiments include confirmation of the persistence of long-range crystalline order upon heating of metal oxides to tens of eV temperarures on the 40 fs timescale. One material, MgO, additionally manifested a surprising anomalous early onset in delocalization of valence charge density, contradicting predictions of all models based on either ground state electronic structure or (high-energy density) plasma physics. This particular result outlines a future path for studies of ordered insulators heated to temperatures on the order of the band gap. Such experiments will offer strong tests of electronic strucure theory, implementing a scientific approach that sees measurement of real-space charge density via x-ray diffraction (XRD) as a particularly effectve means to constrain density functional theory (DFT)-based modeling of the solid state/plasma transitional regime.

The Importance of the Cathode Plume and Its Interactions with the Ion Beam in Numerical Simulations of Hall Thrusters

NASA Technical Reports Server (NTRS)

Lopez Ortega, Alejandro; Mikellides, Ioannis G.

2015-01-01

Hall2De is a first-principles, 2-D axisymmetric code that solves the equations of motion for ions, electrons, and neutrals on a magnetic-field-aligned grid. The computational domain downstream of the acceleration channel exit plane is large enough to include self-consistently the cathode boundary. In this paper, we present results from numerical simulations of the H6 laboratory thruster with an internally mounted cathode, with the aim of highlighting the importance of properly accounting for the interactions between the ion beam and cathode plume. The anomalous transport of electrons across magnetic field lines in Hall2De is modelled using an anomalous collision frequency, ?anom, yielding ?anom approximately equal to omega ce (i.e., the electron cyclotron frequency) in the plume. We first show that restricting the anomalous collision frequency to only regions where the current density of ions is large does not alter the plasma discharge in the Hall thruster as long as the interaction between the ion beam and the cathode plume is captured properly in the computational domain. This implies that the boundary conditions must be placed sufficiently far as to not interfere with the electron transport in this region. These simulation results suggest that electron transport across magnetic field lines occurs largely inside the beam and may be driven by the interactions between beam ions and electrons. A second finding that puts in relevance the importance of including the cathode plume in numerical simulations is on the significance of accounting for the ion acoustic turbulence (IAT), now known to occur in the vicinity of the cathode exit. We have included in the Hall2De simulations a model of the IAT-driven anomalous collision frequency based on Sagdeev's model for saturation of the ion-acoustic instability. This implementation has allowed us to achieve excellent agreement with experimental measurements in the near plume obtained during the operation of the H6 thruster at nominal conditions (300V, 20A) and chamber background pressure of approximately 1.5 x 10(exp -5) Torr. In addition, the numerical results obtained with the latter approach exhibit less sensitivity to background pressure than previous attempts at explaining the features of the plasma properties in the near plume.

Anomalous structural disorder and distortion in metal-to-insulator-transition Ti{sub 2}O{sub 3}

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

Hwang, In-Hui; Jin, Zhenlan; Park, Chang-In

2016-01-07

Mott proposed that impurity bands in corundum-symmetry Ti{sub 2}O{sub 3} at high temperatures caused a collapse in the bandgap. However, the origin of the impurity bands has not yet been clarified. We examine the local structural properties of metal-to-insulator-transition Ti{sub 2}O{sub 3} using in-situ x-ray absorption fine structure (XAFS) measurements at the Ti K edge in the temperature range from 288 to 739 K. The Ti{sub 2}O{sub 3} powder is synthesized by using a chemical reaction method. X-ray diffraction (XRD) measurements from Ti{sub 2}O{sub 3} with a Rietveld refinement demonstrate a single-phased R-3c symmetry without additional distortion. Extended-XAFS combined with XRDmore » reveals a zigzag patterned Ti position and an anomalous structural disorder in Ti-Ti pairs, accompanied by a bond length expansion of the Ti-Ti pairs along the c-axis for T > 450 K. The local structural distortion and disorder of the Ti atoms would induce impurity levels in the band gap between the Ti 3d a{sub 1g} and e{sub g}{sup π} bands, resulting in a collapse of the band gap for T > 450 K.« less

Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement

PubMed Central

Dahms, Sven O.; Kuester, Miriam; Streb, Carsten; Roth, Christian; Sträter, Norbert; Than, Manuel E.

2013-01-01

Heavy-atom clusters (HA clusters) containing a large number of specifically arranged electron-dense scatterers are especially useful for experimental phase determination of large complex structures, weakly diffracting crystals or structures with large unit cells. Often, the determination of the exact orientation of the HA cluster and hence of the individual heavy-atom positions proves to be the critical step in successful phasing and subsequent structure solution. Here, it is demonstrated that molecular replacement (MR) with either anomalous or isomorphous differences is a useful strategy for the correct placement of HA cluster compounds. The polyoxometallate cluster hexasodium α-metatungstate (HMT) was applied in phasing the structure of death receptor 6. Even though the HA cluster is bound in alternate partially occupied orientations and is located at a special position, its correct localization and orientation could be determined at resolutions as low as 4.9 Å. The broad applicability of this approach was demonstrated for five different derivative crystals that included the compounds tantalum tetradeca­bromide and trisodium phosphotungstate in addition to HMT. The correct placement of the HA cluster depends on the length of the intramolecular vectors chosen for MR, such that both a larger cluster size and the optimal choice of the wavelength used for anomalous data collection strongly affect the outcome. PMID:23385464

Steering elastic SH waves in an anomalous way by metasurface

NASA Astrophysics Data System (ADS)

Cao, Liyun; Yang, Zhichun; Xu, Yanlong

2018-03-01

Metasurface, which does not exist in nature, has exhibited exotic essence on the manipulation of both electromagnetic and acoustic waves. In this paper, the concept of metasurface is extended to the field of elastic SH waves, and the anomalous refractions of SH waves across the designed elastic SH wave metasurfaces (SHWMs) are demonstrated numerically. Firstly, a SHWM is designed with supercells, each supercell is composed of four subunits. It is demonstrated that this configuration has the ability of deflecting the vertical and oblique incident waves in an arbitrary desired direction. Then, a unique SHWM with supercell composed of only two subunits is designed. Numerical simulation shows its ability of splitting the vertical and oblique incident waves into two tunable transmitted wave beams, respectively. In the process of steering SH waves, it is also found that two kinds of leakages of transmitted waves across the designed SHWM will occur in some particular situations, which will affect the desired transmitted wave. The mechanisms of the leakages, which are different from that of the common high-order diffraction mentioned in existing literatures, are revealed. The current study can offer theoretical guidance not only for designing devices of directional ultrasonic detection and splitting SH waves but also for steering other kinds of classical waves.

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

Hamiaux, C.; Stanley, D.; Greenwood, D.R.

Takeout (To) proteins are found exclusively in insects and have been proposed to have important roles in various aspects of their physiology and behavior. Limited sequence similarity with juvenile hormone-binding proteins (JHBPs), which specifically bind and transport juvenile hormones in Lepidoptera, suggested a role for To proteins in binding hydrophobic ligands. We present the first crystal structure of a To protein, EpTo1 from the light brown apple moth Epiphyas postvittana, solved in-house by the single-wavelength anomalous diffraction technique using sulfur anomalous dispersion, and refined to 1.3 {angstrom} resolution. EpTo1 adopts the unusual {alpha}/{beta}-wrap fold, seen only for JHBP and severalmore » mammalian lipid carrier proteins, a scaffold tailored for the binding and/or transport of hydrophobic ligands. EpTo1 has a 45 {angstrom} long, purely hydrophobic, internal tunnel that extends for the full length of the protein and accommodates a bound ligand. The latter was shown by mass spectrometry to be ubiquinone-8 and is probably derived from Escherichia coli. The structure provides the first direct experimental evidence that To proteins are ligand carriers; gives insights into the nature of endogenous ligand(s) of EpTo1; shows, by comparison with JHBP, a basis for different ligand specificities; and suggests a mechanism for the binding/release of ligands.« less

Magnetically addressable fluorescent Fe3O4/ZnO nanocomposites: Structural, optical and magnetization studies

NASA Astrophysics Data System (ADS)

Roychowdhury, A.; Pati, S. P.; Mishra, A. K.; Kumar, S.; Das, D.

2013-06-01

Fe3O4/ZnO nanocomposites (NCs) are prepared by a wet chemical route. X-ray diffraction, transmission electron microscopy and Fourier transform infrared spectroscopy studies confirm the coexistence of Fe3O4 and ZnO phases in the NCs. The UV-vis absorption spectra show a red shift of the absorption peak with increase in Fe3O4 content indicating a modification of the band structure of ZnO in the NCs. Photoluminescence emission spectra of the NCs display strong excitonic emission in the UV region along with weak emission bands in the visible range caused by electronic transitions involving defect-related energy levels in the band gap of ZnO. Positron annihilation lifetimes indicate that cation vacancies in the ZnO structure are the strong traps for positrons and the overall defect concentration in the NCs decreases with increase in Fe3O4 content. Dc magnetization measurements reveal an anomalous temperature dependence of the coercivity of the NCs that is argued to be due to the anomalous variation of magnetocrystalline anisotropy at lower temperature. The irreversibility observed in the temperature dependent ZFC-FC magnetization points to the presence of a spin-glass phase in the NCs.

Elastic properties of Sr- and Mg-doped lanthanum gallate at elevated temperature

NASA Astrophysics Data System (ADS)

Okamura, T.; Shimizu, S.; Mogi, M.; Tanimura, M.; Furuya, K.; Munakata, F.

The elastic moduli, i.e., Young's modulus, shear modulus and Poisson's ratio, of a sintered La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ bulk have been experimentally determined in the temperature range from room temperature to 1373 K using a resonance technique. Anomalous elastic properties were observed over a wide temperature range from 473 to 1173 K. In the results for internal friction and in X-ray diffraction measurements at elevated temperature, two varieties of structural changes were seen in La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ in the examined temperature range. The results agreed with the findings of a previous crystallographic study of the same composition system by Slater et al. In addition, the temperature range in which a successive structural change occurred in La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ was the same as that exhibiting the anomalous elastic properties. Taking all the results together, it can be inferred that the successive structural change in the significant temperature range is responsible for the elastic property anomaly of La 0.9Sr 0.1Ga 0.8Mg 0.2O 3- δ.

Magnetotransport properties of microstructured AlCu2Mn Heusler alloy thin films in the amorphous and crystalline phase

NASA Astrophysics Data System (ADS)

Barzola-Quiquia, José; Stiller, Markus; Esquinazi, Pablo D.; Quispe-Marcatoma, Justiniano; Häussler, Peter

2018-06-01

We have studied the resistance, magnetoresistance and Hall effect of AlCu2Mn Heusler alloy thin films prepared by flash evaporation on substrates cooled at 4He liquid temperature. The as-prepared samples were amorphous and were annealed stepwise to induce the transformation to the crystalline phase. The amorphous phase is metastable up to above room temperature and the transition to the crystalline phase was observed by means of resistance measurements. Using transmission electron microscopy, we have determined the structure factor S (K) and the pair correlation function g (r) , both results indicate that amorphous AlCu2Mn is an electronic stabilized phase. The X-ray diffraction of the crystallized film shows peaks corresponding to the well ordered L21 phase. The resistance shows a negative temperature coefficient in both phases. The magnetoresistance (MR) is negative in both phases, yet larger in the crystalline state compared to the amorphous one. The magnetic properties were studied further by anomalous Hall effect measurements, which were present in both phases. In the amorphous state, the anomalous Hall effect disappears at temperatures below 175 K and is present up to above room temperature in the case of crystalline AlCu2Mn.

Zinc-mediated Allosteric Inhibition of Caspase-6*

PubMed Central

Velázquez-Delgado, Elih M.; Hardy, Jeanne A.

2012-01-01

Zinc and caspase-6 have independently been implicated in several neurodegenerative disorders. Depletion of zinc intracellularly leads to apoptosis by an unknown mechanism. Zinc inhibits cysteine proteases, including the apoptotic caspases, leading to the hypothesis that zinc-mediated inhibition of caspase-6 might contribute to its regulation in a neurodegenerative context. Using inductively coupled plasma optical emission spectroscopy, we observed that caspase-6 binds one zinc per monomer, under the same conditions where the zinc leads to complete loss of enzymatic activity. To understand the molecular details of zinc binding and inhibition, we performed an anomalous diffraction experiment above the zinc edge. The anomalous difference maps showed strong 5σ peaks, indicating the presence of one zinc/monomer bound at an exosite distal from the active site. Zinc was not observed bound to the active site. The zinc in the exosite was liganded by Lys-36, Glu-244, and His-287 with a water molecule serving as the fourth ligand, forming a distorted tetrahedral ligation sphere. This exosite appears to be unique to caspase-6, as the residues involved in zinc binding were not conserved across the caspase family. Our data suggest that binding of zinc at the exosite is the primary route of inhibition, potentially locking caspase-6 into the inactive helical conformation. PMID:22891250

Anomalous Subsidence at the Ocean Continent Transition of the Gulf of Aden Rifted Continental Margin

NASA Astrophysics Data System (ADS)

Cowie, Leanne; Kusznir, Nick; Leroy, Sylvie

2013-04-01

It has been proposed that some rifted continental margins have anomalous subsidence and that at break-up they were elevated at shallower bathymetries than the isostatic response predicted by classical rift models (McKenzie, 1978). The existence of anomalous syn- or early-post break-up subsidence of this form would have important implications for our understanding of the geodynamics of continental break-up and sea-floor spreading initiation. We have investigated subsidence of the young rifted continental margin of the eastern Gulf of Aden, focussing on the western Oman margin (break-up age 17.6 Ma). Lucazeau et al. (2008) have found that the observed bathymetry here is approximately 1 km shallower than the predicted bathymetry. In order to examine the proposition of an anomalous early post break-up subsidence history of the Omani Gulf of Aden rifted continental margin, we have determined the subsidence of the oldest oceanic crust adjacent to the continent-ocean boundary (COB) using residual depth anomaly (RDA) analysis corrected for sediment loading and oceanic crustal thickness variation. RDAs corrected for sediment loading using flexural backstripping and decompaction have been calculated by comparing observed and age predicted oceanic bathymetries in order to identify anomalous subsidence of the Gulf of Aden rifted continental margin. Age predicted bathymetric anomalies have been calculated using the thermal plate model predictions of Crosby and McKenzie (2009). Non-zero RDAs at the Omani Gulf of Aden rifted continental margin can be the result of non standard oceanic crustal thickness or the effect of mantle dynamic topography or a non-classical rift and break-up model. Oceanic crustal basement thicknesses from gravity inversion together with Airy isostasy have been used to predict a "synthetic" gravity RDA, in order to determine the RDA contribution from non-standard oceanic crustal thickness. Gravity inversion, used to determine crustal basement thickness, incorporates a lithosphere thermal gravity anomaly correction and uses sediment thicknesses from 2D seismic data. Reference Moho depths used in the gravity inversion have been calibrated against seismic refraction Moho depths. The difference between the sediment corrected RDA and the "synthetic" gravity derived RDA gives the component of the RDA which is not due to variations in oceanic crustal thickness. This RDA corrected for sediment loading and crustal thickness variation has a magnitude between +600m and +1000m (corresponding to anomalous uplift) and is comparable to that reported (+1km) by Lucazeau et al. (2008). We are unable to distinguish whether this anomalous uplift is due to mantle dynamic topography or anomalous subsidence with respect to classical rift model predictions.

Beam-plasma instability in the presence of low-frequency turbulence. [during type 3 solar emission

NASA Technical Reports Server (NTRS)

Goldman, M. V.; Dubois, D. F.

1982-01-01

General equations are derived for a linear beam-plasma instability in the presence of low-frequency turbulence. Within a 'quasi-linear' statistical approximation, these equations contain Langmuir wave scattering, diffusion, resonant and nonresonant anomalous absorption, and a 'plasma laser' effect. It is proposed that naturally occurring density irregularities in the solar wind may stabilize the beam-unstable Langmuir waves which occur during type III solar emissions.

The Intelligibility of Non-Vocoded and Vocoded Semantically Anomalous Sentences.

DTIC Science & Technology

1985-07-26

then vocoded with a real-time channel vocoder (see Gold and Tierney 5 for program description). The Lincoln Digital Signal Processors (LDSPs) - simple...programmable computers of a Harvard architecture - were used to imple- ment the real-time channel vocoder program . Noise was generated within the...ratio at the input was approximately 0 dB. The impor- tant fact to emphasize is that identical vocoding programs were used to generate the Gold and

Theory and Application of Auger and Photoelectron Diffraction and Holography

NASA Astrophysics Data System (ADS)

Chen, Xiang

This dissertation addresses the theories and applications of three important surface analysis techniques: Auger electron diffraction (AED), x-ray photoelectron diffraction (XPD), and Auger and photoelectron holography. A full multiple-scattering scheme for the calculations of XPD, AED, and Kikuchi electron diffraction pattern from a surface cluster is described. It is used to simulate 64 eV M_{2,3}VV and 913 eV L_3VV AED patterns from Cu(001) surfaces, in order to test assertions in the literature that they are explicable by a classical "blocking" and channeling model. We find that this contention is not valid, and that only a quantum mechanical multiple-scattering calculation is able to simulate these patterns well. The same multiple scattering simulation scheme is also used to investigate the anomalous phenomena of peak shifts off the forward-scattering directions in photo -electron diffraction patterns of Mg KLL (1180 eV) and O 1s (955 eV) from MgO(001) surfaces. These shifts are explained by calculations assuming a short electron mean free path. Similar simulations of XPD from a CoSi_2(111) surface for Co-3p and Si-2p normal emission agree well with experimental diffraction patterns. A filtering process aimed at eliminating the self -interference effect in photoelectron holography is developed. A better reconstructed image from Si-2p XPD from a Si(001) (2 times 1) surface is seen at atomic resolution. A reconstruction algorithm which corrects for the anisotropic emitter waves as well as the anisotropic atomic scattering factors is used for holographic reconstruction from a Co-3p XPD pattern from a CoSi_2 surface. This new algorithm considerably improves the reconstructed image. Finally, a new reconstruction algorithm called "atomic position recovery by iterative optimization of reconstructed intensities" (APRIORI), which takes account of the self-interference terms omitted by the other holographic algorithms, is developed. Tests on a Ni-C-O chain and Si(111)(sqrt{3} times sqrt{3})B surface suggest that this new method may overcome the twin image problem in the traditional holographic methods, reduce the artifacts in real space, and even separately identify the chemical species of the scatterers.

Expression, crystallization and preliminary crystallographic studies of a novel bifunctional N-­acetylglutamate synthase/kinase from Xanthomonas campestris homologous to vertebrate N-acetylglutamate synthase

PubMed Central

Shi, Dashuang; Caldovic, Ljubica; Jin, Zhongmin; Yu, Xiaolin; Qu, Qiuhao; Roth, Lauren; Morizono, Hiroki; Hathout, Yetrib; Allewell, Norma M.; Tuchman, Mendel

2006-01-01

A novel N-acetylglutamate synthase/kinase bifunctional enzyme of arginine biosynthesis that was homologous to vertebrate N-acetylglutamate synthases was identified in Xanthomonas campestris. The protein was overexpressed, purified and crystallized. The crystals belong to the hexagonal space group P6222, with unit-cell parameters a = b = 134.60, c = 192.11 Å, and diffract to about 3.0 Å resolution. Selenomethionine-substituted recombinant protein was produced and selenomethionine substitution was verified by mass spectroscopy. Multiple anomalous dispersion (MAD) data were collected at three wavelengths at SER-CAT, Advanced Photon Source, Argonne National Laboratory. Structure determination is under way using the MAD phasing method. PMID:17142901

Singlet Orbital Ordering in Bilayer Sr_{3}Cr_{2}O_{7}.

PubMed

Jeanneau, Justin; Toulemonde, Pierre; Remenyi, Gyorgy; Sulpice, André; Colin, Claire; Nassif, Vivian; Suard, Emmanuelle; Salas Colera, Eduardo; Castro, Germán R; Gay, Frederic; Urdaniz, Corina; Weht, Ruben; Fevrier, Clement; Ralko, Arnaud; Lacroix, Claudine; Aligia, Armando A; Núñez-Regueiro, Manuel

2017-05-19

We perform an extensive study of Sr_{3}Cr_{2}O_{7}, the n=2 member of the Ruddlesden-Popper Sr_{n+1}Cr_{n}O_{3n+1} system. An antiferromagnetic ordering is clearly visible in the magnetization and the specific heat, which yields a huge transition entropy, Rln(6). By neutron diffraction as a function of temperature we have determined the antiferromagnetic structure that coincides with the one obtained from density functional theory calculations. It is accompanied by anomalous asymmetric distortions of the CrO_{6} octahedra. Strong coupling and Lanczos calculations on a derived Kugel-Khomskii Hamiltonian yield a simultaneous orbital and moment ordering. Our results favor an exotic ordered phase of orbital singlets not originated by frustration.

SAD phasing: History, current impact and future opportunities.

PubMed

Rose, John P; Wang, Bi-Cheng

2016-07-15

Single wavelength anomalous diffraction (SAD) can trace its beginnings to the early 1950s. Researchers at the time recognized that SAD offers some unique features that might be advantageous for crystallographic phasing, despite the fact that at that time recording accurate SAD data was problematic. In this review we will follow the trail from those early days, highlighting key advances in the field and interpreting them in terms on how they stimulated continued phasing development that produced the theoretical foundation for the routine macromolecular structure determination by SAD today. The technological advances over the past three decades in both hardware and software, which played a significant role in making SAD phasing a 'first choice method', will also be described. Copyright © 2016 Elsevier Inc. All rights reserved.

Stratified Diffractive Optic Approach for Creating High Efficiency Gratings

NASA Technical Reports Server (NTRS)

Chambers, Diana M.; Nordin, Gregory P.

1998-01-01

Gratings with high efficiency in a single diffracted order can be realized with both volume holographic and diffractive optical elements. However, each method has limitations that restrict the applications in which they can be used. For example, high efficiency volume holographic gratings require an appropriate combination of thickness and permittivity modulation throughout the bulk of the material. Possible combinations of those two characteristics are limited by properties of currently available materials, thus restricting the range of applications for volume holographic gratings. Efficiency of a diffractive optic grating is dependent on its approximation of an ideal analog profile using discrete features. The size of constituent features and, consequently, the number that can be used within a required grating period restricts the applications in which diffractive optic gratings can be used. These limitations imply that there are applications which cannot be addressed by either technology. In this paper we propose to address a number of applications in this category with a new method of creating high efficiency gratings which we call stratified diffractive optic gratings. In this approach diffractive optic techniques are used to create an optical structure that emulates volume grating behavior. To illustrate the stratified diffractive optic grating concept we consider a specific application, a scanner for a space-based coherent wind lidar, with requirements that would be difficult to meet by either volume holographic or diffractive optic methods. The lidar instrument design specifies a transmissive scanner element with the input beam normally incident and the exiting beam deflected at a fixed angle from the optical axis. The element will be rotated about the optical axis to produce a conical scan pattern. The wavelength of the incident beam is 2.06 microns and the required deflection angle is 30 degrees, implying a grating period of approximately 4 microns. Creating a high efficiency volume grating with these parameters would require a grating thickness that cannot be attained with current photosensitive materials. For a diffractive optic grating, the number of binary steps necessary to produce high efficiency combined with the grating period requires feature sizes and alignment tolerances that are also unattainable with current techniques. Rotation of the grating and integration into a space-based lidar system impose the additional requirements that it be insensitive to polarization orientation, that its mass be minimized and that it be able to withstand launch and space environments.

The deviations of the Al6Li3Cu quasicrystal from icosahedral symmetry : a reminiscence of a cubic crystal

NASA Astrophysics Data System (ADS)

Donnadieu, Patricia

1994-05-01

The (Al6Li3Cu) (T2) quasicrystals are known to exhibit large deviations from the icosahedral symmetry. Series of electron diffraction patterns are used to investigate these imperfections in as-cast T, samples. A detailed analysis of the 5-fold and 3-fold symmetry diffraction patterns shows that they are compatible with the m3 point group instead of the m35 icosahedral group. This symmetry reduction is interprétéd as reminiscent of the cubic approximant phase (R-Al5Li3Cu) rather than of higher order approximant phases. This interpretation is supported by previous observations on crystal/quasicrystal phase transformation in the AlLiCu system. Les quasicristaux de phase T2(Al6Li3Cu) montrent d'importantes déviations à la symétrie icosaédrique. Ces imperfections sont mises en évidence par diffraction électronique dans des échantillons de phase T2 brut de coulée. Un examen détaillé des diagrammes de diffraction de symétrie d'ordre 3 et 5 révèle qu'ils sont compatibles avec le groupe ponctuel m3 au lieu du groupe de l'icosaèdre (m35). Cette réduction de symétrie est interprétée comme une réminiscence de la phase cubique approximante (R-Al5Li3Cu) et non l'apparition d'approximant d'ordre plus élevé. Cette interprétation est suggérée par des observations antérieures sur la transformation cristal/quasicristal dans le système AlLiCu.

Observation of a diffractive contribution to dijet production in proton-proton collisions at s=7TeV

NASA Astrophysics Data System (ADS)

Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Aguilo, E.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hammer, J.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Pernicka, M.; Rahbaran, B.; Rohringer, C.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Waltenberger, W.; Walzel, G.; Widl, E.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Luyckx, S.; Mucibello, L.; Ochesanu, S.; Roland, B.; Rougny, R.; Selvaggi, M.; Staykova, Z.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Gonzalez Suarez, R.; Kalogeropoulos, A.; Maes, M.; Olbrechts, A.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Clerbaux, B.; De Lentdecker, G.; Dero, V.; Gay, A. P. R.; Hreus, T.; Léonard, A.; Marage, P. E.; Mohammadi, A.; Reis, T.; Thomas, L.; Vander Marcken, G.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Adler, V.; Beernaert, K.; Cimmino, A.; Costantini, S.; Garcia, G.; Grunewald, M.; Klein, B.; Lellouch, J.; Marinov, A.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Verwilligen, P.; Walsh, S.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Bruno, G.; Castello, R.; Ceard, L.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Lemaitre, V.; Liao, J.; Militaru, O.; Nuttens, C.; Pagano, D.; Pin, A.; Piotrzkowski, K.; Schul, N.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Alves, G. A.; Correa Martins Junior, M.; De Jesus Damiao, D.; Martins, T.; Pol, M. E.; Souza, M. H. G.; Aldá Júnior, W. L.; Carvalho, W.; Custódio, A.; Da Costa, E. M.; De Oliveira Martins, C.; Fonseca De Souza, S.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Oguri, V.; Prado Da Silva, W. L.; Santoro, A.; Soares Jorge, L.; Sznajder, A.; Anjos, T. S.; Bernardes, C. A.; Dias, F. A.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Lagana, C.; Marinho, F.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Genchev, V.; Iaydjiev, P.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Trayanov, R.; Vutova, M.; Dimitrov, A.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Jiang, C. H.; Liang, D.; Liang, S.; Meng, X.; Tao, J.; Wang, J.; Wang, X.; Wang, Z.; Xiao, H.; Xu, M.; Zang, J.; Zhang, Z.; Asawatangtrakuldee, C.; Ban, Y.; Guo, S.; Guo, Y.; Li, W.; Liu, S.; Mao, Y.; Qian, S. J.; Teng, H.; Wang, D.; Zhang, L.; Zhu, B.; Zou, W.; Avila, C.; Gomez, J. P.; Gomez Moreno, B.; Osorio Oliveros, A. F.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Plestina, R.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Duric, S.; Kadija, K.; Luetic, J.; Morovic, S.; Attikis, A.; Galanti, M.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Finger, M.; Finger, M., Jr.; Assran, Y.; Elgammal, S.; Ellithi Kamel, A.; Khalil, S.; Mahmoud, M. A.; Radi, A.; Kadastik, M.; Müntel, M.; Raidal, M.; Rebane, L.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Heikkinen, A.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Ungaro, D.; Wendland, L.; Banzuzi, K.; Karjalainen, A.; Korpela, A.; Tuuva, T.; Besancon, M.; Choudhury, S.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Millischer, L.; Nayak, A.; Rander, J.; Rosowsky, A.; Shreyber, I.; Titov, M.; Baffioni, S.; Beaudette, F.; Benhabib, L.; Bianchini, L.; Bluj, M.; Broutin, C.; Busson, P.; Charlot, C.; Daci, N.; Dahms, T.; Dobrzynski, L.; Granier de Cassagnac, R.; Haguenauer, M.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Sabes, D.; Salerno, R.; Sirois, Y.; Veelken, C.; Zabi, A.; Agram, J.-L.; Andrea, J.; Bloch, D.; Bodin, D.; Brom, J.-M.; Cardaci, M.; Chabert, E. C.; Collard, C.; Conte, E.; Drouhin, F.; Ferro, C.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Juillot, P.; Le Bihan, A.-C.; Van Hove, P.; Fassi, F.; Mercier, D.; Beauceron, S.; Beaupere, N.; Bondu, O.; Boudoul, G.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fay, J.; Gascon, S.; Gouzevitch, M.; Ille, B.; Kurca, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Sordini, V.; Tschudi, Y.; Verdier, P.; Viret, S.; Tsamalaidze, Z.; Anagnostou, G.; Beranek, S.; Edelhoff, M.; Feld, L.; Heracleous, N.; Hindrichs, O.; Jussen, R.; Klein, K.; Merz, J.; Ostapchuk, A.; Perieanu, A.; Raupach, F.; Sammet, J.; Schael, S.; Sprenger, D.; Weber, H.; Wittmer, B.; Zhukov, V.; Ata, M.; Caudron, J.; Dietz-Laursonn, E.; Duchardt, D.; Erdmann, M.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Klingebiel, D.; Kreuzer, P.; Magass, C.; Merschmeyer, M.; Meyer, A.; Olschewski, M.; Papacz, P.; Pieta, H.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Steggemann, J.; Teyssier, D.; Weber, M.; Bontenackels, M.; Cherepanov, V.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Nowack, A.; Perchalla, L.; Pooth, O.; Sauerland, P.; Stahl, A.; Aldaya Martin, M.; Behr, J.; Behrenhoff, W.; Behrens, U.; Bergholz, M.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Castro, E.; Costanza, F.; Dammann, D.; Diez Pardos, C.; Eckerlin, G.; Eckstein, D.; Flucke, G.; Geiser, A.; Glushkov, I.; Gunnellini, P.; Habib, S.; Hauk, J.; Hellwig, G.; Jung, H.; Kasemann, M.; Katsas, P.; Kleinwort, C.; Kluge, H.; Knutsson, A.; Krämer, M.; Krücker, D.; Kuznetsova, E.; Lange, W.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Marienfeld, M.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Olzem, J.; Perrey, H.; Petrukhin, A.; Pitzl, D.; Raspereza, A.; Ribeiro Cipriano, P. M.; Riedl, C.; Ron, E.; Rosin, M.; Salfeld-Nebgen, J.; Schmidt, R.; Schoerner-Sadenius, T.; Sen, N.; Spiridonov, A.; Stein, M.; Walsh, R.; Wissing, C.; Autermann, C.; Blobel, V.; Draeger, J.; Enderle, H.; Erfle, J.; Gebbert, U.; Görner, M.; Hermanns, T.; Höing, R. S.; Kaschube, K.; Kaussen, G.; Kirschenmann, H.; Klanner, R.; Lange, J.; Mura, B.; Nowak, F.; Peiffer, T.; Pietsch, N.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Schröder, M.; Schum, T.; Seidel, M.; Sola, V.; Stadie, H.; Steinbrück, G.; Thomsen, J.; Vanelderen, L.; Barth, C.; Berger, J.; Böser, C.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Guthoff, M.; Hackstein, C.; Hartmann, F.; Hauth, T.; Heinrich, M.; Held, H.; Hoffmann, K. H.; Honc, S.; Katkov, I.; Komaragiri, J. R.; Lobelle Pardo, P.; Martschei, D.; Mueller, S.; Müller, Th.; Niegel, M.; Nürnberg, A.; Oberst, O.; Oehler, A.; Ott, J.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Ratnikova, N.; Röcker, S.; Scheurer, A.; Schilling, F.-P.; Schott, G.; Simonis, H. J.; Stober, F. M.; Troendle, D.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Zeise, M.; Daskalakis, G.; Geralis, T.; Kesisoglou, S.; Kyriakis, A.; Loukas, D.; Manolakos, I.; Markou, A.; Markou, C.; Mavrommatis, C.; Ntomari, E.; Gouskos, L.; Mertzimekis, T. J.; Panagiotou, A.; Saoulidou, N.; Evangelou, I.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Patras, V.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Beni, N.; Czellar, S.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Karancsi, J.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Bansal, M.; Beri, S. B.; Bhatnagar, V.; Dhingra, N.; Gupta, R.; Kaur, M.; Mehta, M. Z.; Nishu, N.; Saini, L. K.; Sharma, A.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Sharma, V.; Shivpuri, R. K.; Banerjee, S.; Bhattacharya, S.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Choudhury, R. K.; Dutta, D.; Kailas, S.; Kumar, V.; Mehta, P.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Aziz, T.; Ganguly, S.; Guchait, M.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Banerjee, S.; Dugad, S.; Arfaei, H.; Bakhshiansohi, H.; Etesami, S. M.; Fahim, A.; Hashemi, M.; Hesari, H.; Jafari, A.; Khakzad, M.; Mohammadi Najafabadi, M.; Paktinat Mehdiabadi, S.; Safarzadeh, B.; Zeinali, M.; Abbrescia, M.; Barbone, L.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Lusito, L.; Maggi, G.; Maggi, M.; Marangelli, B.; My, S.; Nuzzo, S.; Pacifico, N.; Pompili, A.; Pugliese, G.; Selvaggi, G.; Silvestris, L.; Singh, G.; Venditti, R.; Zito, G.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Meneghelli, M.; Montanari, A.; Navarria, F. L.; Odorici, F.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Travaglini, R.; Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Frosali, S.; Gallo, E.; Gonzi, S.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Colafranceschi, S.; Fabbri, F.; Piccolo, D.; Fabbricatore, P.; Musenich, R.; Tosi, S.; Benaglia, A.; De Guio, F.; Di Matteo, L.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Massironi, A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Sala, S.; Tabarelli de Fatis, T.; Buontempo, S.; Carrillo Montoya, C. A.; Cavallo, N.; De Cosa, A.; Dogangun, O.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Bellan, P.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dorigo, T.; Gasparini, F.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Lazzizzera, I.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Triossi, A.; Vanini, S.; Zotto, P.; Zumerle, G.; Gabusi, M.; Ratti, S. P.; Riccardi, C.; Torre, P.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Fanò, L.; Lariccia, P.; Lucaroni, A.; Mantovani, G.; Menichelli, M.; Nappi, A.; Romeo, F.; Saha, A.; Santocchia, A.; Spiezia, A.; Taroni, S.; Azzurri, P.; Bagliesi, G.; Boccali, T.; Broccolo, G.; Castaldi, R.; D'Agnolo, R. T.; Dell'Orso, R.; Fiori, F.; Foà, L.; Giassi, A.; Kraan, A.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Barone, L.; Cavallari, F.; Del Re, D.; Diemoz, M.; Fanelli, C.; Grassi, M.; Longo, E.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Sigamani, M.; Soffi, L.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Biino, C.; Cartiglia, N.; Costa, M.; Demaria, N.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Pastrone, N.; Pelliccioni, M.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Vilela Pereira, A.; Belforte, S.; Candelise, V.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; Marone, M.; Montanino, D.; Penzo, A.; Schizzi, A.; Heo, S. G.; Kim, T. Y.; Nam, S. K.; Chang, S.; Kim, D. H.; Kim, G. N.; Kong, D. J.; Park, H.; Ro, S. R.; Son, D. C.; Son, T.; Kim, J. Y.; Kim, Zero J.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, T. J.; Lee, K. S.; Moon, D. H.; Park, S. K.; Choi, M.; Kim, J. H.; Park, C.; Park, I. C.; Park, S.; Ryu, G.; Cho, Y.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, M. S.; Kwon, E.; Lee, B.; Lee, J.; Lee, S.; Seo, H.; Yu, I.; Bilinskas, M. J.; Grigelionis, I.; Janulis, M.; Juodagalvis, A.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Lopez-Fernandez, R.; Magaña Villalba, R.; Martínez-Ortega, J.; Sánchez-Hernández, A.; Villasenor-Cendejas, L. M.; Carrillo Moreno, S.; Vazquez Valencia, F.; Salazar Ibarguen, H. A.; Casimiro Linares, E.; Morelos Pineda, A.; Reyes-Santos, M. A.; Krofcheck, D.; Bell, A. J.; Butler, P. H.; Doesburg, R.; Reucroft, S.; Silverwood, H.; Ahmad, M.; Ansari, M. H.; Asghar, M. I.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Qazi, S.; Shah, M. A.; Shoaib, M.; Bialkowska, H.; Boimska, B.; Frueboes, T.; Gokieli, R.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Wrochna, G.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Almeida, N.; Bargassa, P.; David, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Seixas, J.; Varela, J.; Vischia, P.; Belotelov, I.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Kozlov, G.; Lanev, A.; Malakhov, A.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Smirnov, V.; Volodko, A.; Zarubin, A.; Evstyukhin, S.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Matveev, V.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Erofeeva, M.; Gavrilov, V.; Kossov, M.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Stolin, V.; Vlasov, E.; Zhokin, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Ershov, A.; Gribushin, A.; Khein, L.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Markina, A.; Obraztsov, S.; Perfilov, M.; Petrushanko, S.; Popov, A.; Proskuryakov, A.; Sarycheva, L.; Savrin, V.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Grishin, V.; Kachanov, V.; Konstantinov, D.; Korablev, A.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Djordjevic, M.; Ekmedzic, M.; Krpic, D.; Milosevic, J.; Aguilar-Benitez, M.; Alcaraz Maestre, J.; Arce, P.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Domínguez Vázquez, D.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Ferrando, A.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Merino, G.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.; Willmott, C.; Albajar, C.; Codispoti, G.; de Trocóniz, J. F.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Lloret Iglesias, L.; Piedra Gomez, J.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Chuang, S. H.; Duarte Campderros, J.; Felcini, M.; Fernandez, M.; Gomez, G.; Gonzalez Sanchez, J.; Graziano, A.; Jorda, C.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Sobron Sanudo, M.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Baillon, P.; Ball, A. H.; Barney, D.; Benitez, J. F.; Bernet, C.; Bianchi, G.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Christiansen, T.; Coarasa Perez, J. A.; D'Enterria, D.; Dabrowski, A.; De Roeck, A.; Di Guida, S.; Dobson, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Frisch, B.; Funk, W.; Georgiou, G.; Giffels, M.; Gigi, D.; Gill, K.; Giordano, D.; Giunta, M.; Glege, F.; Gomez-Reino Garrido, R.; Govoni, P.; Gowdy, S.; Guida, R.; Hansen, M.; Harris, P.; Hartl, C.; Harvey, J.; Hegner, B.; Hinzmann, A.; Innocente, V.; Janot, P.; Kaadze, K.; Karavakis, E.; Kousouris, K.; Lecoq, P.; Lee, Y.-J.; Lenzi, P.; Lourenço, C.; Mäki, T.; Malberti, M.; Malgeri, L.; Mannelli, M.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moser, R.; Mozer, M. U.; Mulders, M.; Musella, P.; Nesvold, E.; Orimoto, T.; Orsini, L.; Palencia Cortezon, E.; Perez, E.; Perrozzi, L.; Petrilli, A.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Polese, G.; Quertenmont, L.; Racz, A.; Reece, W.; Rodrigues Antunes, J.; Rolandi, G.; Rovelli, C.; Rovere, M.; Sakulin, H.; Santanastasio, F.; Schäfer, C.; Schwick, C.; Segoni, I.; Sekmen, S.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Tsirou, A.; Veres, G. I.; Vlimant, J. R.; Wöhri, H. K.; Worm, S. D.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Gabathuler, K.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; König, S.; Kotlinski, D.; Langenegger, U.; Meier, F.; Renker, D.; Rohe, T.; Sibille, J.; Bäni, L.; Bortignon, P.; Buchmann, M. A.; Casal, B.; Chanon, N.; Deisher, A.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eugster, J.; Freudenreich, K.; Grab, C.; Hits, D.; Lecomte, P.; Lustermann, W.; Marini, A. 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B.; Cittolin, S.; Evans, D.; Golf, F.; Holzner, A.; Kelley, R.; Lebourgeois, M.; Letts, J.; Macneill, I.; Mangano, B.; Padhi, S.; Palmer, C.; Petrucciani, G.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Wasserbaech, S.; Würthwein, F.; Yagil, A.; Yoo, J.; Barge, D.; Bellan, R.; Campagnari, C.; D'Alfonso, M.; Danielson, T.; Flowers, K.; Geffert, P.; Incandela, J.; Justus, C.; Kalavase, P.; Koay, S. A.; Kovalskyi, D.; Krutelyov, V.; Lowette, S.; Mccoll, N.; Pavlunin, V.; Rebassoo, F.; Ribnik, J.; Richman, J.; Rossin, R.; Stuart, D.; To, W.; West, C.; Apresyan, A.; Bornheim, A.; Chen, Y.; Di Marco, E.; Duarte, J.; Gataullin, M.; Ma, Y.; Mott, A.; Newman, H. B.; Rogan, C.; Spiropulu, M.; Timciuc, V.; Veverka, J.; Wilkinson, R.; Yang, Y.; Zhu, R. Y.; Akgun, B.; Azzolini, V.; Carroll, R.; Ferguson, T.; Iiyama, Y.; Jang, D. W.; Liu, Y. F.; Paulini, M.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Drell, B. R.; Edelmaier, C. J.; Ford, W. T.; Gaz, A.; Heyburn, B.; Luiggi Lopez, E.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Eggert, N.; Gibbons, L. K.; Heltsley, B.; Khukhunaishvili, A.; Kreis, B.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Vaughan, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bloch, I.; Burkett, K.; Butler, J. N.; Chetluru, V.; Cheung, H. W. K.; Chlebana, F.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Green, D.; Gutsche, O.; Hanlon, J.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Kilminster, B.; Klima, B.; Kunori, S.; Kwan, S.; Leonidopoulos, C.; Linacre, J.; Lincoln, D.; Lipton, R.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Mishra, K.; Mrenna, S.; Musienko, Y.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Spalding, W. J.; Spiegel, L.; Tan, P.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitmore, J.; Wu, W.; Yang, F.; Yumiceva, F.; Yun, J. C.; Acosta, D.; Avery, P.; Bourilkov, D.; Chen, M.; Cheng, T.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Dobur, D.; Drozdetskiy, A.; Field, R. D.; Fisher, M.; Fu, Y.; Furic, I. K.; Gartner, J.; Hugon, J.; Kim, B.; Konigsberg, J.; Korytov, A.; Kropivnitskaya, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Remington, R.; Rinkevicius, A.; Sellers, P.; Skhirtladze, N.; Snowball, M.; Yelton, J.; Zakaria, M.; Gaultney, V.; Hewamanage, S.; Lebolo, L. M.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Chen, J.; Diamond, B.; Gleyzer, S. V.; Haas, J.; Hagopian, S.; Hagopian, V.; Jenkins, M.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Dorney, B.; Hohlmann, M.; Kalakhety, H.; Vodopiyanov, I.; Adams, M. R.; Anghel, I. M.; Apanasevich, L.; Bai, Y.; Bazterra, V. E.; Betts, R. R.; Bucinskaite, I.; Callner, J.; Cavanaugh, R.; Dragoiu, C.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Lacroix, F.; Malek, M.; O'Brien, C.; Silkworth, C.; Strom, D.; Varelas, N.; Akgun, U.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Duru, F.; Griffiths, S.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Newsom, C. R.; Norbeck, E.; Onel, Y.; Ozok, F.; Sen, S.; Tiras, E.; Wetzel, J.; Yetkin, T.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Giurgiu, G.; Gritsan, A. V.; Guo, Z. J.; Hu, G.; Maksimovic, P.; Rappoccio, S.; Swartz, M.; Whitbeck, A.; Baringer, P.; Bean, A.; Benelli, G.; Grachov, O.; Kenny, R. P., Iii; Murray, M.; Noonan, D.; Sanders, S.; Stringer, R.; Tinti, G.; Wood, J. S.; Zhukova, V.; Barfuss, A. F.; Bolton, T.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Shrestha, S.; Svintradze, I.; Gronberg, J.; Lange, D.; Wright, D.; Baden, A.; Boutemeur, M.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kirn, M.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Peterman, A.; Skuja, A.; Temple, J.; Tonjes, M. B.; Tonwar, S. C.; Twedt, E.; Apyan, A.; Bauer, G.; Bendavid, J.; Busza, W.; Butz, E.; Cali, I. A.; Chan, M.; Dutta, V.; Gomez Ceballos, G.; Goncharov, M.; Hahn, K. A.; Kim, Y.; Klute, M.; Krajczar, K.; Li, W.; Luckey, P. D.; Ma, T.; Nahn, S.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Rudolph, M.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Sung, K.; Velicanu, D.; Wenger, E. A.; Wolf, R.; Wyslouch, B.; Xie, S.; Yang, M.; Yilmaz, Y.; Yoon, A. S.; Zanetti, M.; Cooper, S. I.; Dahmes, B.; De Benedetti, A.; Franzoni, G.; Gude, A.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Sasseville, M.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Cremaldi, L. M.; Kroeger, R.; Perera, L.; Rahmat, R.; Sanders, D. A.; Avdeeva, E.; Bloom, K.; Bose, S.; Butt, J.; Claes, D. R.; Dominguez, A.; Eads, M.; Keller, J.; Kravchenko, I.; Lazo-Flores, J.; Malbouisson, H.; Malik, S.; Snow, G. R.; Baur, U.; Godshalk, A.; Iashvili, I.; Jain, S.; Kharchilava, A.; Kumar, A.; Shipkowski, S. P.; Smith, K.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Nash, D.; Trocino, D.; Wood, D.; Zhang, J.; Anastassov, A.; Kubik, A.; Mucia, N.; Odell, N.; Ofierzynski, R. A.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Velasco, M.; Won, S.; Antonelli, L.; Berry, D.; Brinkerhoff, A.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kolb, J.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Morse, D. M.; Pearson, T.; Ruchti, R.; Slaunwhite, J.; Valls, N.; Wayne, M.; Wolf, M.; Bylsma, B.; Durkin, L. S.; Hill, C.; Hughes, R.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Vuosalo, C.; Williams, G.; Winer, B. L.; Adam, N.; Berry, E.; Elmer, P.; Gerbaudo, D.; Halyo, V.; Hebda, P.; Hegeman, J.; Hunt, A.; Jindal, P.; Lopes Pegna, D.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Raval, A.; Safdi, B.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zuranski, A.; Acosta, J. G.; Brownson, E.; Huang, X. T.; Lopez, A.; Mendez, H.; Oliveros, S.; Ramirez Vargas, J. E.; Zatserklyaniy, A.; Alagoz, E.; Barnes, V. E.; Benedetti, D.; Bolla, G.; Bortoletto, D.; De Mattia, M.; Everett, A.; Hu, Z.; Jones, M.; Koybasi, O.; Kress, M.; Laasanen, A. T.; Leonardo, N.; Maroussov, V.; Merkel, P.; Miller, D. H.; Neumeister, N.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Vidal Marono, M.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Guragain, S.; Parashar, N.; Adair, A.; Boulahouache, C.; Ecklund, K. M.; Geurts, F. J. M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Chung, Y. S.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Miner, D. C.; Vishnevskiy, D.; Zielinski, M.; Bhatti, A.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Malik, S.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Rekovic, V.; Robles, J.; Rose, K.; Salur, S.; Schnetzer, S.; Seitz, C.; Somalwar, S.; Stone, R.; Thomas, S.; Cerizza, G.; Hollingsworth, M.; Spanier, S.; Yang, Z. C.; York, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Safonov, A.; Sakuma, T.; Sengupta, S.; Suarez, I.; Tatarinov, A.; Toback, D.; Akchurin, N.; Damgov, J.; Dudero, P. R.; Jeong, C.; Kovitanggoon, K.; Lee, S. W.; Libeiro, T.; Roh, Y.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Florez, C.; Greene, S.; Gurrola, A.; Johns, W.; Johnston, C.; Kurt, P.; Maguire, C.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Balazs, M.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Lin, C.; Neu, C.; Wood, J.; Yohay, R.; Gollapinni, S.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sakharov, A.; Anderson, M.; Bachtis, M.; Belknap, D.; Borrello, L.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Friis, E.; Gray, L.; Grogg, K. S.; Grothe, M.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Klukas, J.; Lanaro, A.; Lazaridis, C.; Leonard, J.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Palmonari, F.; Pierro, G. A.; Ross, I.; Savin, A.; Smith, W. H.; Swanson, J.

2013-01-01

The cross section for dijet production in proton-proton collisions at s=7TeV is presented as a function of ξ˜, a variable that approximates the fractional momentum loss of the scattered proton in single-diffractive events. The analysis is based on an integrated luminosity of 2.7nb-1 collected with the CMS detector at the LHC at low instantaneous luminosities, and uses events with jet transverse momentum of at least 20 GeV. The dijet cross section results are compared to the predictions of diffractive and nondiffractive models. The low-ξ˜ data show a significant contribution from diffractive dijet production, observed for the first time at the LHC. The associated rapidity gap survival probability is estimated.

Bilateral reading performance of 4 multifocal intraocular lens models and a monofocal intraocular lens under bright lighting conditions.

PubMed

Rasp, Max; Bachernegg, Alexander; Seyeddain, Orang; Ruckhofer, Josef; Emesz, Martin; Stoiber, Josef; Grabner, Günther; Dexl, Alois K

2012-11-01

To compare changes in reading performance parameters after implantation of 4 multifocal intraocular lens (IOL) models and a monofocal IOL. Department of Ophthalmology, Paracelsus Medical University, Salzburg, Austria. Prospective randomized controlled clinical trial. Patients with bilateral cataract without additional ocular pathology were scheduled for bilateral implantation of Acri.Smart 48S monofocal, Acrysof Restor SN6AD3 apodized multifocal, AT LISA 366D diffractive multifocal, Tecnis ZMA00 diffractive multifocal, or Rezoom refractive multifocal IOLs. Bilateral corrected and uncorrected reading acuity, reading distance, mean and maximum reading speeds, and smallest log-scaled print size of a Radner reading chart were evaluated under bright lighting conditions (500 lux) using the Salzburg Reading Desk. Pupil size was not measured throughout the trial. The minimum follow-up was 12 months. The diffractive multifocal groups had significantly better uncorrected reading acuity and uncorrected smallest print size than the monofocal and refractive multifocal groups 1, 6, and 12 months postoperatively. The diffractive IOL groups had comparable uncorrected reading distance of approximately 32 cm, which was larger in the monofocal group (38.9 ± 8.4 cm) and refractive multifocal group (37.1 ± 7.3 cm) at the last visit. Patients with diffractive IOLs could read print sizes of approximately 0.74 to 0.87 mm, which was much better than in the monofocal and refractive multifocal groups. The diffractive AT LISA IOL provided the best reading speed values (mean and maximum, corrected and uncorrected). Multifocal IOLs with a diffractive component provided good reading performance that was significantly better than that obtained with a refractive multifocal or monofocal IOL. Drs. Grabner and Dexl were patent owners of the Salzburg Reading Desk technology (now owned by SRD-Vision, LLC). No other author has a financial or proprietary interest in any material or method mentioned. Copyright © 2012 ASCRS and ESCRS. Published by Elsevier Inc. All rights reserved.

Super Talbot effect in indefinite metamaterial.

PubMed

Zhao, Wangshi; Huang, Xiaoyue; Lu, Zhaolin

2011-08-01

The Talbot effect (or the self-imaging effect) can be observed for a periodic object with a pitch larger than the diffraction limit of an imaging system, where the paraxial approximation is applied. In this paper, we show that the super Talbot effect can be achieved in an indefinite metamaterial even when the period is much smaller than the diffraction limit in both two-dimensional and three-dimensional numerical simulations, where the paraxial approximation is not applied. This is attributed to the evanescent waves, which carry the information about subwavelength features of the object, can be converted into propagating waves and then conveyed to far field by the metamaterial, where the permittivity in the propagation direction is negative while the transverse ones are positive. The indefinite metamaterial can be approximated by a system of thin, alternating multilayer metal and insulator (MMI) stack. As long as the loss of the metamaterial is small enough, deep subwavelength image size can be obtained in the super Talbot effect.

Probing Atom-Surface Interactions by Diffraction of Bose-Einstein Condensates

NASA Astrophysics Data System (ADS)

Bender, Helmar; Stehle, Christian; Zimmermann, Claus; Slama, Sebastian; Fiedler, Johannes; Scheel, Stefan; Buhmann, Stefan Yoshi; Marachevsky, Valery N.

2014-01-01

In this article, we analyze the Casimir-Polder interaction of atoms with a solid grating and the repulsive interaction between the atoms and the grating in the presence of an external laser source. The Casimir-Polder potential is evaluated exactly in terms of Rayleigh reflection coefficients and via an approximate Hamaker approach. The laser-tuned repulsive interaction is given in terms of Rayleigh transmission coefficients. The combined potential landscape above the solid grating is probed locally by diffraction of Bose-Einstein condensates. Measured diffraction efficiencies reveal information about the shape of the potential landscape in agreement with the theory based on Rayleigh decompositions.

PREFACE: XTOP 2004 -- 7th Biennial Conference on High Resolution X-Ray Diffraction and Imaging

NASA Astrophysics Data System (ADS)

Holý, Vaclav

2005-05-01

The 7th Biennial Conference on High Resolution X-Ray Diffraction and Imaging (XTOP 2004) was held in the Prague suburb of Pruhonice, Czech Republic, during 7-10 September 2004. It was organized by the Czech and Slovak Crystallographic Association in cooperation with the Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Masaryk University, Brno, and Charles University, Prague. XTOP 2004 took place just after EPDIC IX (European Powder Diffraction Conference) organised in Prague by the same Association during 2-5 September 2004. The Organizing Committee was supported by an International Programme Committee including about 20 prominent scientists from several European and overseas countries, whose helpful suggestions for speakers are acknowledged. The conference was sponsored by the International Union of Crystallography and by several industrial sponsors; this sponsorship allowed us to support about 20 students and young scientists. In total, 147 official delegates and 8 accompanying persons from 16 countries of three continents attended our conference. The scientific programme of the conference was divided into 11 half-day sessions and 2 poster sessions. The participants presented 147 accepted contributions; of these 9 were 45-minute long invited talks, 34 were 20-minute oral presentations and 104 were posters. All posters were displayed for the whole meeting to ensure maximum exposure and interaction between delegates. We followed the very good experience from the previous conference, XTOP 2002, and also organized pre-conference tutorial lectures presented by experts in the field: `Imaging with hard synchrotron radiation' (J Härtwig, Grenoble), `High-resolution x-ray diffractometry: determination of strain and composition' (J Stangl, Linz), `X-ray grazing-incidence scattering from surfaces and nanostructures' (U Pietsch, Potsdam) and `Hard x-ray optics' (J Hrdý, Prague). According to the recommendation of the International Program Committee, the invited lectures covered a broader field than the original conference subject, namely coherent speckle diffraction (I Robinson, Urbana), scattering from soft-matter films (W de Jeu, Amsterdam), femtosecond diffraction (J Wark, Oxford), magnetic soft x-ray microscopy (P Fischer, Stuttgart), x-ray standing-wave imaging (J Zegenhagen, Grenoble), new trends in hard x-ray imaging (J Baruchel, Grenoble), anomalous x-ray scattering from nanostructures, (T Schülli, Grenoble), in-situ x-ray scattering (G Renaud, Grenoble) and x-ray waveguides (W Jark, Trieste). The topics of the oral presentations and posters can be divided into two large groups, namely x-ray imaging and x-ray diffraction. In the first group, the contributions concentrated on new developments in methods and instrumentation, including in-situ imaging, phase-contrast imaging and three-dimensional imaging. In the second group, attention was paid to anomalous scattering methods and scattering from thin films and nanostructures. The full list of all contributions together with their abstracts are available at the website http://www.xray.cz/xtop. During one session, Professor Andrew Lang, one of the pioneers of x-ray topography who gave his name to the popular topographic technique, and honorary guest of XTOP 2004, celebrated his 80th birthday. In a celebration address Professor A Authier reviewed Professor Lang's career and his invaluable contribution to the development of our field. We continue the tradition of previous XTOPs and publish a selection of original contributions from the conference in this special issue of Journal of Physics D: Applied Physics. The papers have been subject to peer review according to the normal practice of the journal. Generally, we observed that a new generation of young and very talented scientists has appeared, who are publishing very interesting and important papers. Therefore, the future prospects of x-ray imaging and high-resolution diffraction are bright and we all look forward to the next XTOP conference, organized by Tilo Baumbach and his group, which will take place in Karlsruhe, Germany, in 2006.

Evaluation of approximate methods for the prediction of noise shielding by airframe components

NASA Technical Reports Server (NTRS)

Ahtye, W. F.; Mcculley, G.

1980-01-01

An evaluation of some approximate methods for the prediction of shielding of monochromatic sound and broadband noise by aircraft components is reported. Anechoic-chamber measurements of the shielding of a point source by various simple geometric shapes were made and the measured values compared with those calculated by the superposition of asymptotic closed-form solutions for the shielding by a semi-infinite plane barrier. The shields used in the measurements consisted of rectangular plates, a circular cylinder, and a rectangular plate attached to the cylinder to simulate a wing-body combination. The normalized frequency, defined as a product of the acoustic wave number and either the plate width or cylinder diameter, ranged from 4.6 to 114. Microphone traverses in front of the rectangular plates and cylinders generally showed a series of diffraction bands that matched those predicted by the approximate methods, except for differences in the magnitudes of the attenuation minima which can be attributed to experimental inaccuracies. The shielding of wing-body combinations was predicted by modifications of the approximations used for rectangular and cylindrical shielding. Although the approximations failed to predict diffraction patterns in certain regions, they did predict the average level of wing-body shielding with an average deviation of less than 3 dB.

Crystallization and preliminary X-ray analysis of a low density lipoprotein from human plasma.

PubMed

Prassl, R; Chapman, J M; Nigon, F; Sara, M; Eschenburg, S; Betzel, C; Saxena, A; Laggner, P

1996-11-15

Single crystals of human plasma low density lipoprotein (LDL), the major transport vehicle for cholesterol in blood, have been produced with a view to analysis of the three-dimensional structure by x-ray crystallography. Crystals with dimensions of approximately 200 x 100 x 50 microm have been reproducibly obtained from highly homogeneous LDL particle subspecies, isolated in the density ranges d = 1.0271-1. 0297 g/ml and d = 1.0297-1.0327 g/ml. Electron microscopic imaging of ultrathin-sectioned preparations of the crystals confirmed the existence of a regular, quasihexagonal arrangement of spherical particles of approximately 18 nm in diameter, thereby resembling the dimensions characteristic of LDL after dehydration and fixation. X-ray diffraction with synchrotron radiation under cryogenic conditions revealed the presence of well resolved diffraction spots, to a resolution of about 29 A. The diffraction patterns are indexed in terms of a triclinic lattice with unit cell dimensions of a = 16. 1 nm, b = 39.0 nm, c = 43.9 nm; alpha = 96.2 degrees, beta = 92.1 degrees, gamma = 102 degrees, and with space group P1.

Crystallization and X-ray diffraction analysis of the RNA primer/promoter-binding domain of influenza A virus RNA-dependent RNA polymerase PB2

PubMed Central

Kuzuhara, Takashi; Kise, Daisuke; Yoshida, Hiroko; Horita, Takahiro; Murazaki, Yoshimi; Utsunomiya, Hiroko; Tsuge, Hideaki

2009-01-01

The C-terminal domain protein (amino-acid residues 535–759) of the PB2 subunit of the RNA-dependent RNA polymerase from the highly pathogenic influenza A virus was expressed as a soluble protein in Escherichia coli and crystallized using sodium formate as a precipitant. Data sets were collected from crystals of native and selenomethionine-substituted protein on the KEK NW12 beamline at the Photon Factory and the crystals diffracted to a maximum resolution of 2.44 Å for the SeMet-derivative crystal. The native crystals were found to belong to space group P3221, with unit-cell parameters a = b = 52.5, c = 156.3 Å. The Matthews value (V M) was 2.7 Å3 Da−1, assuming the presence of one molecule in the asymmetric unit. The SeMet-derivative crystals were found to belong to the same space group, with unit-cell parameters a = b = 52.6, c = 156.4 Å. Attempts are being made to solve the structure by multi-wavelength anomalous dispersion phasing. PMID:19194006

Anomalous magneto-elastic and charge doping effects in thallium-doped BaFe 2As 2

DOE PAGES

Sefat, Athena S.; Li, Li; Cao, Huibo B.; ...

2016-02-12

Within the BaFe 2As 2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba 1-xTl xFe 2As 2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Néel temperature rises with small x, and then falls with additional x. Specifically, we find that Néel and structural transitions in BaFe 2As 2 (T N = T s = 133 K) increase for x = 0.05 (T N = 138 K, T s = 140 K) from magnetization, heat capacity, resistivity, and neutron diffraction measurements. Evidencemore » from single crystal X-ray diffraction and first principles calculations attributes the stronger magnetism in x = 0.05 to magneto-elastic coupling related to the shorter intraplanar Fe-Fe bond distance. With further thallium substitution, the transition temperatures decrease for x = 0.09 (T N = T s = 131 K), and this is due to charge doping. Lastly, we illustrate that small changes related to 3d transition-metal state can have profound effects on magnetism.« less

Anomalous magneto-elastic and charge doping effects in thallium-doped BaFe2As2

PubMed Central

Sefat, Athena S.; Li, Li; Cao, Huibo B.; McGuire, Michael A.; Sales, Brian; Custelcean, Radu; Parker, David S.

2016-01-01

Within the BaFe2As2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba1-xTlxFe2As2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Néel temperature rises with small x, and then falls with additional x. Specifically, we find that Néel and structural transitions in BaFe2As2 (TN = Ts = 133 K) increase for x = 0.05 (TN = 138 K, Ts = 140 K) from magnetization, heat capacity, resistivity, and neutron diffraction measurements. Evidence from single crystal X-ray diffraction and first principles calculations attributes the stronger magnetism in x = 0.05 to magneto-elastic coupling related to the shorter intraplanar Fe-Fe bond distance. With further thallium substitution, the transition temperatures decrease for x = 0.09 (TN = Ts = 131 K), and this is due to charge doping. We illustrate that small changes related to 3d transition-metal state can have profound effects on magnetism. PMID:26867821

A Dictionary Approach to Electron Backscatter Diffraction Indexing.

PubMed

Chen, Yu H; Park, Se Un; Wei, Dennis; Newstadt, Greg; Jackson, Michael A; Simmons, Jeff P; De Graef, Marc; Hero, Alfred O

2015-06-01

We propose a framework for indexing of grain and subgrain structures in electron backscatter diffraction patterns of polycrystalline materials. We discretize the domain of a dynamical forward model onto a dense grid of orientations, producing a dictionary of patterns. For each measured pattern, we identify the most similar patterns in the dictionary, and identify boundaries, detect anomalies, and index crystal orientations. The statistical distribution of these closest matches is used in an unsupervised binary decision tree (DT) classifier to identify grain boundaries and anomalous regions. The DT classifies a pattern as an anomaly if it has an abnormally low similarity to any pattern in the dictionary. It classifies a pixel as being near a grain boundary if the highly ranked patterns in the dictionary differ significantly over the pixel's neighborhood. Indexing is accomplished by computing the mean orientation of the closest matches to each pattern. The mean orientation is estimated using a maximum likelihood approach that models the orientation distribution as a mixture of Von Mises-Fisher distributions over the quaternionic three sphere. The proposed dictionary matching approach permits segmentation, anomaly detection, and indexing to be performed in a unified manner with the additional benefit of uncertainty quantification.

Crystallization and preliminary X-ray analysis of the ergothioneine-biosynthetic methyltransferase EgtD.

PubMed

Vit, Allegra; Misson, Laëtitia; Blankenfeldt, Wulf; Seebeck, Florian Peter

2014-05-01

Ergothioneine is an amino-acid betaine derivative of histidine that was discovered more than one century ago. Despite significant research pointing to a function in oxidative stress defence, the exact mechanisms of action of ergothioneine remain elusive. Although both humans and bacterial pathogens such as Mycobacterium tuberculosis seem to depend on ergothioneine, humans are devoid of the corresponding biosynthetic enzymes. Therefore, its biosynthesis may emerge as potential drug target in the development of novel therapeutics against tuberculosis. The recent identification of ergothioneine-biosynthetic genes in M. smegmatis enables a more systematic study of its biology. The pathway is initiated by EgtD, a SAM-dependent methyltransferase that catalyzes a trimethylation reaction of histidine to give N(α),N(α),N(α)-trimethylhistidine. Here, the recombinant production, purification and crystallization of EgtD are reported. Crystals of native EgtD diffracted to 2.35 Å resolution at a synchrotron beamline, whereas crystals of seleno-L-methionine-labelled protein diffracted to 1.75 Å resolution and produced a significant anomalous signal to 2.77 Å resolution at the K edge. All of the crystals belonged to space group P212121, with two EgtD monomers in the asymmetric unit.

The self-consistent parallel electric field due to electrostatic ion-cyclotron turbulence in downward auroral-current regions of the Earth's magnetosphere. IV

NASA Astrophysics Data System (ADS)

Jasperse, John R.; Basu, Bamandas; Lund, Eric J.; Grossbard, Neil

2010-06-01

The physical processes that determine the self-consistent electric field (E∥) parallel to the magnetic field have been an unresolved problem in magnetospheric physics for over 40 years. Recently, a new multimoment fluid theory was developed for inhomogeneous, nonuniformly magnetized plasma in the guiding-center and gyrotropic approximation that includes the effect of electrostatic, turbulent, wave-particle interactions (see Jasperse et al. [Phys. Plasmas 13, 072903 (2006); Jasperse et al., Phys. Plasmas13, 112902 (2006)]). In the present paper and its companion paper [Jasperse et al., Phys. Plasmas 17, 062903 (2010)], which are intended as sequels to the earlier work, a fundamental model for downward, magnetic field-aligned (Birkeland) currents for quasisteady conditions is presented. The model includes the production of electrostatic ion-cyclotron turbulence in the long-range potential region by an electron, bump-on-tail-driven ion-cyclotron instability. Anomalous momentum transfer (anomalous resistivity) by itself is found to produce a very small contribution to E∥; however, the presence of electrostatic, ion-cyclotron turbulence has a very large effect on the altitude dependence of the entire quasisteady solution. Anomalous energy transfer (anomalous heating and cooling) modifies the density, drift, and temperature altitude profiles and hence the generalized parallel-pressure gradients and mirror forces in the electron and ion momentum-balance equations. As a result, |E∥| is enhanced by nearly a factor of 40 compared to its value when turbulence is absent. The space-averaged potential increase associated with the strong double layer at the bottom of the downward-current sheet is estimated using the FAST satellite data and the multimoment fluid theory.

Probable Mid-Miocene Caldera in the Modoc Plateau, Northeast California

NASA Astrophysics Data System (ADS)

Bowens, T. E.; Grose, T. L.

2001-12-01

Regional geologic mapping within the Modoc Plateau has resulted in the discovery of a large volcanotectonic anomaly some 21-km in diameter approximately 50-km WSW of the city of Alturas in Modoc County, California. Centrally located within this anomaly lies a structural depression some 11-km in diameter which, based on structural, lithologic, and geophysical characteristics, is believed to represent a deeply eroded mid-Miocene caldera. The region extending outward some 5-km from the proposed caldera displays a sharp, localized structural deflection from a NNW to a WNW structural grain. Lying inboard of this deflection, a series of regionally discordant E-W to NE trending, generally down to the north, normal faults were discovered which are believed to represent rim faults to an ancient caldera. Bedding within the hanging wall of these discordant structures displays highly contorted and regionally anomalous dips. By stereographic removal of the regional northeast dip overprinting the area, the anomalous dips were found to display a radial, steeply inward dipping pattern in close proximity to the proposed rim structures while dips located further inboard are generally flat-lying. Lithologies within the proposed caldera are regionally anomalous and include abundant tuffaceous and flow dominated breccias, closed basin organic sedimentary facies, and an anomalous concentration of volcanic centers of both mafic and felsic compositions. One of these intrusives was age dated at 12.9 Ma indicating the anomaly formed during mid-Miocene time. The location of the proposed caldera is associated with a +20 mgal gravity high, which stands in contrast to a lesser high of +10 mgal associated with the Medicine Lake Caldera some 50-km to the northwest. This combination of structural, lithologic, and geophysical evidence leads to the interpretation of a caldera at this location, herein termed the Stone Coal Valley Caldera.

Beyond the random phase approximation: Stimulated Brillouin backscatter for finite laser coherence times

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

Korotkevich, Alexander O.; Lushnikov, Pavel M., E-mail: plushnik@math.unm.edu; Landau Institute for Theoretical Physics, 2 Kosygin Str., Moscow 119334

2015-01-15

We developed a linear theory of backward stimulated Brillouin scatter (BSBS) of a spatially and temporally random laser beam relevant for laser fusion. Our analysis reveals a new collective regime of BSBS (CBSBS). Its intensity threshold is controlled by diffraction, once cT{sub c} exceeds a laser speckle length, with T{sub c} the laser coherence time. The BSBS spatial gain rate is approximately the sum of that due to CBSBS, and a part which is independent of diffraction and varies linearly with T{sub c}. The CBSBS spatial gain rate may be reduced significantly by the temporal bandwidth of KrF-based laser systemsmore » compared to the bandwidth currently available to temporally smoothed glass-based laser systems.« less

Nanobelt formation of magnesium hydroxide sulfate hydrate via a soft chemistry process.

PubMed

Zhou, Zhengzhi; Sun, Qunhui; Hu, Zeshan; Deng, Yulin

2006-07-13

The nanobelt formation of magnesium hydroxide sulfate hydrate (MHSH) via a soft chemistry approach using carbonate salt and magnesium sulfate as reactants was successfully demonstrated. X-ray diffraction (XRD), energy dispersion X-ray spectra (EDS), selected area electron diffraction (SAED), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) analysis revealed that the MHSH nanobelts possessed a thin belt structure (approximately 50 nm in thickness) and a rectangular cross profile (approximately 200 nm in width). The MHSH nanobelts suffered decomposition under electron beam irradiation during TEM observation and formed MgO with the pristine nanobelt morphology preserved. The formation process of the MHSH nanobelts was studied by tracking the morphology of the MHSH nanobelts during the reaction. A possible chemical reaction mechanism is proposed.

Geological and geochemical studies in the Wadi Bidah District, Kingdom of Saudi Arabia

USGS Publications Warehouse

Smith, C.W.; Waters, B.C.; Naqvi, M.; Worl, R.G.; Helaby, A.M.; Flanigan, V.J.; Sadek, H.S.; Samater, R.M.

1983-01-01

Geological and geochemical followup studies of airborne electromagnetic anomalies in the Wadi Bidah district, southwestern Saudi Arabia, did not reveal metals of economic grade. Investigation of an anomaly enclosing the Rabathan ancient mine disclosed tightly folded and sheared Proterozoic tuffaceous rocks interlayered mostly with chert, dolomite, carbonaceous rocks, and volcanic wacke including cherty iron-manganese formations slightly anomalous in copper and zinc. Three drill holes placed to test anomalies within these formations yielded negative results. Studies of a long, narrow anomaly north of the Rabathan area indicated a similar geological environment. This northern area also contains limited zones that are highly anomalous in copper and zinc and extensive zones that are slightly anomalous in those metals. Drilling was not undertaken in this area. The Bilajimah airborne electromagnetic anomaly west of Wadi Bidah coincides with a broad synclinorium of layered felsic turfs and gossans. Geochemical studies indicated slightly anomalous copper, zinc, and silver values in gossans within the anomaly area. Two drill holes intersected carbonaceous rock that contained approximately 15 percent pyrrhotite and traces of sphalerite and chalcopyrite. Two geophysically anomalous areas west of Wadi Bidah surround ancient mines at Mahawiyah and Khayal al Masna'ah. Results of geochemical sampling at these workings were positive. An airborne electromagnetic anomaly located in the Assifar area in the southwestern corner of the Wadi Bidah district is underlain principally by metasedimentary rocks that include large linear zones of cherty iron-manganese formation and a few gossans .containing secondary base metal minerals. Detailed mapping and sampling of the Mulhal ancient mine, located west of Wadi Bidah, revealed two types of polymetallic gossans : (1) stratiform deposits interlayered with ignimbrites and mafic volcanic rocks and (2) barite-bearing gossanous material in shear zones that grade into hydrothermally altered shear zones and extend beyond the mine area. The gossans and gossanous shear zones contain anomalous amounts of gold, silver, lead, copper, zinc, barium, and selenium. Two gossans west of Wadi Bidah were mapped and sampled in detail; both gossans are interlayered, with siliceous volcanic rocks. Although the gossan at Jabal Mohr covers a large area, it contains low amounts of precious and base metals. The gossan at Mulhal No. 2 contains moderate to high amounts of gold, silver, copper, lead, and zinc.

Temporal variations of the anomalous oxygen component

NASA Technical Reports Server (NTRS)

Cummings, A. C.; Webber, W. R.

1983-01-01

Data from the cosmic ray experiment on Voyagers 1 and 2 was used to examine anomalous oxygen in the time period from launch in 1977 to the end of 1981. Several time periods were found where large periodic (typically 26 day) temporal variations of the oxygen intensity between approximately 5 - 15 MeV/nuc are present. Variations in intensity by up to a factor of 10 are observed during these periods. Several characteristics of these variations indicate that they are not higher energy extensions of the low energy particle (approximately 1 MeV/nuc) increases found in many corotating interaction regions (CIR's). Many of these periodic temporal variations are correlated with similar, but much smaller, recurrent variations in the 75 MeV proton rate. Voyager 1 and Voyager 2 counting rates were compared to estimate the local radial gradient for both the protons and the oxygen. The proton gradients during periods of both maximum and minumum fluxes are consistent with the overall positive radial gradients reported by others from Pioneer and near-Earth observations, supporting the view that these variations are due to local modulation of a source outside the radial range of project measurements. In contrast, the oxygen gradients during periods of maximum proton flux differ in sign from those during minimum proton fluxes, suggesting that the origin of the oxygen variations is different from that of the protons.

High-frequency techniques for RCS prediction of plate geometries

NASA Technical Reports Server (NTRS)

Balanis, Constantine A.; Polka, Lesley A.

1992-01-01

The principal-plane scattering from perfectly conducting and coated strips and rectangular plates is examined. Previous reports have detailed Geometrical Theory of Diffraction/Uniform Theory of Diffraction (GTD/UTD) solutions for these geometries. The GTD/UTD solution for the perfectly conducting plate yields monostatic radar cross section (RCS) results that are nearly identical to measurements and results obtained using the Moment Method (MM) and the Extended Physical Theory of Diffraction (EPTD). This was demonstrated in previous reports. The previous analysis is extended to bistatic cases. GTD/UTD results for the principal-plane scattering from a perfectly conducting, infinite strip are compared to MM and EPTD data. A comprehensive overview of the advantages and disadvantages of the GTD/UTD and of the EPTD and a detailed analysis of the results from both methods are provided. Several previous reports also presented preliminary discussions and results for a GTD/UTD model of the RCS of a coated, rectangular plate. Several approximations for accounting for the finite coating thickness, plane-wave incidence, and far-field observation were discussed. Here, these approximations are replaced by a revised wedge diffraction coefficient that implicitly accounts for a coating on a perfect conductor, plane-wave incidence, and far-field observation. This coefficient is computationally more efficient than the previous diffraction coefficient because the number of Maliuzhinets functions that must be calculated using numerical integration is reduced by a factor of 2. The derivation and the revised coefficient are presented in detail for the hard polarization case. Computations and experimental data are also included. The soft polarization case is currently under investigation.

High Energy Scattering in the AdS/CFT Correspondence

NASA Astrophysics Data System (ADS)

Penedones, Joao

2007-12-01

This work explores the celebrated AdS/CFT correspondence in the regime of high energy scattering in Anti--de Sitter (AdS) spacetime. In particular, we develop the eikonal approximation to high energy scattering in AdS and explore its consequences for the dual Conformal Field Theory (CFT). Using position space Feynman rules, we rederive the eikonal approximation for high energy scattering in flat space. Following this intuitive position space perspective, we then generalize the eikonal approximation for high energy scattering in AdS and other spacetimes. Remarkably, we are able to resum, in terms of a generalized phase shift, ladder and cross ladder Witten diagrams associated to the exchange of an AdS spin j field, to all orders in the coupling constant. By the AdS/CFT correspondence, the eikonal amplitude in AdS is related to the four point function of CFT primary operators in the regime of large 't Hooft coupling, including all terms of the 1/N expansion. We then show that the eikonal amplitude determines the behavior of the CFT four point function for small values of the cross ratios in a Lorentzian regime and that this controls its high spin and dimension conformal partial wave decomposition. These results allow us to determine the anomalous dimension of high spin and dimension double trace primary operators, by relating it to the AdS eikonal phase shift. Finally we find that, at large energies and large impact parameters in AdS, the gravitational interaction dominates all other interactions, as in flat space. Therefore, the anomalous dimension of double trace operators, associated to graviton exchange in AdS, yields a universal prediction for CFT's with AdS gravitational duals.

S-Wave Normal Mode Propagation in Aluminum Cylinders

USGS Publications Warehouse

Lee, Myung W.; Waite, William F.

2010-01-01

Large amplitude waveform features have been identified in pulse-transmission shear-wave measurements through cylinders that are long relative to the acoustic wavelength. The arrival times and amplitudes of these features do not follow the predicted behavior of well-known bar waves, but instead they appear to propagate with group velocities that increase as the waveform feature's dominant frequency increases. To identify these anomalous features, the wave equation is solved in a cylindrical coordinate system using an infinitely long cylinder with a free surface boundary condition. The solution indicates that large amplitude normal-mode propagations exist. Using the high-frequency approximation of the Bessel function, an approximate dispersion relation is derived. The predicted amplitude and group velocities using the approximate dispersion relation qualitatively agree with measured values at high frequencies, but the exact dispersion relation should be used to analyze normal modes for full ranges of frequency of interest, particularly at lower frequencies.

New 2D diffraction model and its applications to terahertz parallel-plate waveguide power splitters

PubMed Central

Zhang, Fan; Song, Kaijun; Fan, Yong

2017-01-01

A two-dimensional (2D) diffraction model for the calculation of the diffraction field in 2D space and its applications to terahertz parallel-plate waveguide power splitters are proposed in this paper. Compared with the Huygens-Fresnel principle in three-dimensional (3D) space, the proposed model provides an approximate analytical expression to calculate the diffraction field in 2D space. The diffraction filed is regarded as the superposition integral in 2D space. The calculated results obtained from the proposed diffraction model agree well with the ones by software HFSS based on the element method (FEM). Based on the proposed 2D diffraction model, two parallel-plate waveguide power splitters are presented. The splitters consist of a transmitting horn antenna, reflectors, and a receiving antenna array. The reflector is cylindrical parabolic with superimposed surface relief to efficiently couple the transmitted wave into the receiving antenna array. The reflector is applied as computer-generated holograms to match the transformed field to the receiving antenna aperture field. The power splitters were optimized by a modified real-coded genetic algorithm. The computed results of the splitters agreed well with the ones obtained by software HFSS verify the novel design method for power splitter, which shows good applied prospects of the proposed 2D diffraction model. PMID:28181514

Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source

PubMed Central

Munke, Anna; Andreasson, Jakob; Aquila, Andrew; Awel, Salah; Ayyer, Kartik; Barty, Anton; Bean, Richard J.; Berntsen, Peter; Bielecki, Johan; Boutet, Sébastien; Bucher, Maximilian; Chapman, Henry N.; Daurer, Benedikt J.; DeMirci, Hasan; Elser, Veit; Fromme, Petra; Hajdu, Janos; Hantke, Max F.; Higashiura, Akifumi; Hogue, Brenda G.; Hosseinizadeh, Ahmad; Kim, Yoonhee; Kirian, Richard A.; Reddy, Hemanth K.N.; Lan, Ti-Yen; Larsson, Daniel S.D.; Liu, Haiguang; Loh, N. Duane; Maia, Filipe R.N.C.; Mancuso, Adrian P.; Mühlig, Kerstin; Nakagawa, Atsushi; Nam, Daewoong; Nelson, Garrett; Nettelblad, Carl; Okamoto, Kenta; Ourmazd, Abbas; Rose, Max; van der Schot, Gijs; Schwander, Peter; Seibert, M. Marvin; Sellberg, Jonas A.; Sierra, Raymond G.; Song, Changyong; Svenda, Martin; Timneanu, Nicusor; Vartanyants, Ivan A.; Westphal, Daniel; Wiedorn, Max O.; Williams, Garth J.; Xavier, Paulraj Lourdu; Yoon, Chun Hong; Zook, James

2016-01-01

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. The diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB) as a resource for algorithm development, the contents of which are described here. PMID:27478984

Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source

DOE PAGES

Munke, Anna; Andreasson, Jakob; Aquila, Andrew; ...

2016-08-01

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. Here, the diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB)more » as a resource for algorithm development, the contents of which are described here.« less

Coherent diffraction of single Rice Dwarf virus particles using hard X-rays at the Linac Coherent Light Source.

PubMed

Munke, Anna; Andreasson, Jakob; Aquila, Andrew; Awel, Salah; Ayyer, Kartik; Barty, Anton; Bean, Richard J; Berntsen, Peter; Bielecki, Johan; Boutet, Sébastien; Bucher, Maximilian; Chapman, Henry N; Daurer, Benedikt J; DeMirci, Hasan; Elser, Veit; Fromme, Petra; Hajdu, Janos; Hantke, Max F; Higashiura, Akifumi; Hogue, Brenda G; Hosseinizadeh, Ahmad; Kim, Yoonhee; Kirian, Richard A; Reddy, Hemanth K N; Lan, Ti-Yen; Larsson, Daniel S D; Liu, Haiguang; Loh, N Duane; Maia, Filipe R N C; Mancuso, Adrian P; Mühlig, Kerstin; Nakagawa, Atsushi; Nam, Daewoong; Nelson, Garrett; Nettelblad, Carl; Okamoto, Kenta; Ourmazd, Abbas; Rose, Max; van der Schot, Gijs; Schwander, Peter; Seibert, M Marvin; Sellberg, Jonas A; Sierra, Raymond G; Song, Changyong; Svenda, Martin; Timneanu, Nicusor; Vartanyants, Ivan A; Westphal, Daniel; Wiedorn, Max O; Williams, Garth J; Xavier, Paulraj Lourdu; Yoon, Chun Hong; Zook, James

2016-08-01

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. The diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB) as a resource for algorithm development, the contents of which are described here.

Diffracted light from latent images in photoresist for exposure control

DOEpatents

Bishop, Kenneth P.; Brueck, Steven R. J.; Gaspar, Susan M.; Hickman, Kirt C.; McNeil, John R.; Naqvi, S. Sohail H.; Stallard, Brian R.; Tipton, Gary D.

1997-01-01

In microelectronics manufacturing, an arrangement for monitoring and control of exposure of an undeveloped photosensitive layer on a structure susceptible to variations in optical properties in order to attain the desired critical dimension for the pattern to be developed in the photosensitive layer. This is done by ascertaining the intensities for one or more respective orders of diffracted power for an incident beam of radiation corresponding to the desired critical dimension for the photosensitive layer as a function of exposure time and optical properties of the structure, illuminating the photosensitive layer with a beam of radiation of one or more frequencies to which the photosensitive layer is not exposure-sensitive, and monitoring the intensities of the orders of diffracted radiation due to said illumination including at least the first order of diffracted radiation thereof, such that when said predetermined intensities for the diffracted orders are reached during said illumination of photosensitive layer, it is known that a pattern having at least approximately the desired critical dimension can be developed on the photosensitive layer.

Chlorine oxide in the stratospheric ozone layer Ground-based detection and measurement

NASA Technical Reports Server (NTRS)

Parrish, A.; De Zafra, R. L.; Solomon, P. M.; Barrett, J. W.; Carlson, E. R.

1981-01-01

Stratospheric chlorine oxide, a significant intermediate product in the catalytic destruction of ozone by atomic chlorine, has been detected and measured by a ground-based 204 GHz, millimeter-wave receiver. Data taken at latitude 42 deg N on 17 days between January 10 and February 18, 1980 yield an average chlorine oxide column density of approximately 1.05 x 10 to the 14th/sq cm or approximately 2/3 that of the average of eight in situ balloon flight measurements (excluding the anomalously high data of July 14, 1977) made over the past four years at 32 deg N. Less chlorine oxide below 35 km and a larger vertical gradient than predicted by theoretical models of the stratospheric ozone layer are found.

Different impacts of mega-ENSO and conventional ENSO on the Indian summer rainfall: developing phase

NASA Astrophysics Data System (ADS)

Zhang, Lei; Wu, Zhiwei; Zhou, Yefan

2016-04-01

Mega-El Niño-Southern Oscillation (ENSO), a boarder version of conventional ENSO, is found to be a main driving force of Northern Hemisphere summer monsoon rainfall including the Indian summer rainfall (ISR). The simultaneous impacts of "pure" mega-ENSO and "pure" conventional ENSO events on the ISR in its developing summer remains unclear. This study examines the different linkages between mega-ENSO-ISR and conventional ENSO-ISR. During the developing summer of mega-El Niño, negative rainfall anomalies are seen over the northeastern Indian subcontinent, while the anomalous rainfall pattern is almost the opposite for mega-La Niña; as for the conventional ENSO, the approximate "linear opposite" phenomenon vanishes. Furthermore, the global zonal wave trains anomalous are found at mid-latitude zones, with a local triple circulation pattern over the central-east Eurasia during mega-ENSO events, which might be an explanation of corresponding rainfall response over the Indian Peninsula. Among 106-year historical run (1900-2005) of 9 state-of-the-art models from the Coupled Model Inter-comparison Project Phase 5 (CMIP5), HadGEM2-ES performs a promising skill in simulating the anomalous circulation pattern over mid-latitude and central-east Eurasia while CanESM2 cannot. Probably, it is the models' ability of capturing the mega-ENSO-ISR linkage and the characteristic of mega-ENSO that make the difference.

Structure and texture analysis of PVC foils by neutron diffraction.

PubMed

Kalvoda, L; Dlouhá, M; Vratislav, S

2010-01-01

Crystalline order of molded and then bi-axially stretched foils prepared from atactic PVC resin is investigated by means of wide-angle neutron diffraction (WAND). The observed high-resolution WAND patterns of all samples are dominated by a sharp maximum corresponding to the inter-planar distance 0.52 nm. Two weaker maxima are also resolved at 0.62 and 0.78 nm. Intensities of the peaks vary with deformation ratios of the samples and their diffraction position. Average size of the coherently scattering domains is estimated as approximately 4-8 nm. Based on the experimental data, a novel model of crystalline order of atactic PVC is proposed. Copyright 2009 Elsevier Ltd. All rights reserved.

Diffraction of dust acoustic waves by a circular cylinder

NASA Astrophysics Data System (ADS)

Kim, S.-H.; Heinrich, J. R.; Merlino, R. L.

2008-09-01

The diffraction of dust acoustic (DA) waves around a long dielectric rod is observed using video imaging methods. The DA waves are spontaneously excited in a dusty plasma produced in a direct current glow discharge plasma. The rod acquires a negative charge that produces a coaxial dust void around it. The diameter of the void is the effective size of the "obstacle" encountered by the waves. The wavelength of the DA waves is approximately the size of the void. The observations are considered in relation to the classical problem of the diffraction of sound waves from a circular cylinder, a problem first analyzed by Lord Rayleigh [Theory of Sound, 2nd ed. (MacMillan, London, 1896)].

Improvement of contact grating device for efficient terahertz wave generation using bi-angular filter

NASA Astrophysics Data System (ADS)

Nagashima, Keisuke; Tsubouchi, Masaaki; Ochi, Yoshihiro; Maruyama, Momoko

2018-03-01

We have proposed an improved contact grating device for generating terahertz waves efficiently and have succeeded in developing the device with a very high diffraction efficiency and a wide spectral width. This device has a bi-angular filter and a Fabry-Perot-type structure, which are composed of dielectric multilayers. The bi-angular filter is designed to reflect the 0th-order wave and transmit the-1st-order diffraction wave. Numerical calculations indicate that the new device has a maximum diffraction efficiency over 99% and a spectral width of approximately 20 nm. We measured a high efficiency of 90% over a broad spectral range using a fabricated device.

Super-resolution differential interference contrast microscopy by structured illumination.

PubMed

Chen, Jianling; Xu, Yan; Lv, Xiaohua; Lai, Xiaomin; Zeng, Shaoqun

2013-01-14

We propose a structured illumination differential interference contrast (SI-DIC) microscopy, breaking the diffraction resolution limit of differential interference contrast (DIC) microscopy. SI-DIC extends the bandwidth of coherent transfer function of the DIC imaging system, thus the resolution is improved. With 0.8 numerical aperture condenser and objective, the reconstructed SI-DIC image of 53 nm polystyrene beads reveals lateral resolution of approximately 190 nm, doubling that of the conventional DIC image. We also demonstrate biological observations of label-free cells with improved spatial resolution. The SI-DIC microscopy can provide sub-diffraction resolution and high contrast images with marker-free specimens, and has the potential for achieving sub-diffraction resolution quantitative phase imaging.

Deterministic Bragg Coherent Diffraction Imaging.

PubMed

Pavlov, Konstantin M; Punegov, Vasily I; Morgan, Kaye S; Schmalz, Gerd; Paganin, David M

2017-04-25

A deterministic variant of Bragg Coherent Diffraction Imaging is introduced in its kinematical approximation, for X-ray scattering from an imperfect crystal whose imperfections span no more than half of the volume of the crystal. This approach provides a unique analytical reconstruction of the object's structure factor and displacement fields from the 3D diffracted intensity distribution centred around any particular reciprocal lattice vector. The simple closed-form reconstruction algorithm, which requires only one multiplication and one Fourier transformation, is not restricted by assumptions of smallness of the displacement field. The algorithm performs well in simulations incorporating a variety of conditions, including both realistic levels of noise and departures from ideality in the reference (i.e. imperfection-free) part of the crystal.

Possible emplacement of crustal rocks into the forearc mantle of the Cascadia Subduction Zone

USGS Publications Warehouse

Calvert, A.J.; Fisher, M.A.; Ramachandran, K.; Trehu, A.M.

2003-01-01

Seismic reflection profiles shot across the Cascadia forearc show that a 5-15 km thick band of reflections, previously interpreted as a lower crustal shear zone above the subducting Juan de Fuca plate, extends into the upper mantle of the North American plate, reaching depths of at least 50 km. In the extreme western corner of the mantle wedge, these reflectors occur in rocks with P wave velocities of 6750-7000 ms-1. Elsewhere, the forearc mantle, which is probably partially serpentinized, exhibits velocities of approximately 7500 ms-1. The rocks with velocities of 6750-7000 ms-1 are anomalous with respect to the surrounding mantle, and may represent either: (1) locally high mantle serpentinization, (2) oceanic crust trapped by backstepping of the subduction zone, or (3) rocks from the lower continental crust that have been transported into the uppermost mantle by subduction erosion. The association of subparallel seismic reflectors with these anomalously low velocities favours the tectonic emplacement of crustal rocks. Copyright 2003 by the American Geophysical Union.

Anomalous magnetic moment of the muon: A hybrid approach

NASA Astrophysics Data System (ADS)

Dominguez, C. A.; Horch, H.; Jäger, B.; Nasrallah, N. F.; Schilcher, K.; Spiesberger, H.; Wittig, H.

2017-10-01

A new QCD sum rule determination of the leading order hadronic vacuum polarization contribution to the anomalous magnetic moment of the muon, aμhvp, is proposed. This approach combines data on e+e- annihilation into hadrons, perturbative QCD and lattice QCD results for the first derivative of the electromagnetic current correlator at zero momentum transfer, ΠEM'(0 ). The idea is based on the observation that, in the relevant kinematic domain, the integration kernel K (s ), entering the formula relating aμhvp to e+e- annihilation data, behaves like 1 /s times a very smooth function of s , the squared energy. We find an expression for aμ in terms of ΠEM'(0 ), which can be calculated in lattice QCD. Using recent lattice results we find a good approximation for aμhvp, but the precision is not yet sufficient to resolve the discrepancy between the R (s ) data-based results and the experimentally measured value.

A two-dimensional model of water: Theory and computer simulations

NASA Astrophysics Data System (ADS)

Urbič, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Southall, N. T.; Dill, K. A.

2000-02-01

We develop an analytical theory for a simple model of liquid water. We apply Wertheim's thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids to the MB model, which is among the simplest models of water. Water molecules are modeled as 2-dimensional Lennard-Jones disks with three hydrogen bonding arms arranged symmetrically, resembling the Mercedes-Benz (MB) logo. The MB model qualitatively predicts both the anomalous properties of pure water and the anomalous solvation thermodynamics of nonpolar molecules. IET is based on the orientationally averaged version of the Ornstein-Zernike equation. This is one of the main approximations in the present work. IET correctly predicts the pair correlation function of the model water at high temperatures. Both TPT and IET are in semi-quantitative agreement with the Monte Carlo values of the molar volume, isothermal compressibility, thermal expansion coefficient, and heat capacity. A major advantage of these theories is that they require orders of magnitude less computer time than the Monte Carlo simulations.

Bedrock displacements in Greenland manifest ice mass variations, climate cycles and climate change

PubMed Central

Bevis, Michael; Wahr, John; Khan, Shfaqat A.; Madsen, Finn Bo; Brown, Abel; Willis, Michael; Kendrick, Eric; Knudsen, Per; Box, Jason E.; van Dam, Tonie; Caccamise, Dana J.; Johns, Bjorn; Nylen, Thomas; Abbott, Robin; White, Seth; Miner, Jeremy; Forsberg, Rene; Zhou, Hao; Wang, Jian; Wilson, Terry; Bromwich, David; Francis, Olivier

2012-01-01

The Greenland GPS Network (GNET) uses the Global Positioning System (GPS) to measure the displacement of bedrock exposed near the margins of the Greenland ice sheet. The entire network is uplifting in response to past and present-day changes in ice mass. Crustal displacement is largely accounted for by an annual oscillation superimposed on a sustained trend. The oscillation is driven by earth’s elastic response to seasonal variations in ice mass and air mass (i.e., atmospheric pressure). Observed vertical velocities are higher and often much higher than predicted rates of postglacial rebound (PGR), implying that uplift is usually dominated by the solid earth’s instantaneous elastic response to contemporary losses in ice mass rather than PGR. Superimposed on longer-term trends, an anomalous ‘pulse’ of uplift accumulated at many GNET stations during an approximate six-month period in 2010. This anomalous uplift is spatially correlated with the 2010 melting day anomaly. PMID:22786931

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

Walmsley, C.M.; Churchwell, E.; Nash, A.

We report observations of the J = 1..-->..0 line of HCN measured toward six positions in nearby low-temperature dark clouds. The measured relative intensities of the hyperfine components of the J = 1..-->..0 line are anomalous in that the F = 0..-->..1 transition is stronger than would be expected if all three components (F = 2..-->..1, F = 1..-->..1, F = 0..-->..1) had equal excitation temperatures. Differences of approximately 20% in the populations per sublevel of J = 1 could account for the observations. The results are in contrast to the situation observed in warmer molecular clouds associated with Hmore » II regions where the F = 1..-->..1 line is anomalously weak. The apparent overpopulation of J = 1, F = 0 in dark clouds may be related to the phenomenon observed in the J = 1..-->..0 transitions of HCO/sup +/ and HNC in the same objects where /sup 13/C substituted version of these species is found to be stronger than the /sup 12/C species.« less

Hydrodynamics with chiral anomaly and charge separation in relativistic heavy ion collisions

DOE PAGES

Yin, Yi; Liao, Jinfeng

2016-03-03

Matter with chiral fermions is microscopically described by theory with quantum anomaly and macroscopically described (at low energy) by anomalous hydrodynamics. For such systems in the presence of external magnetic field and chirality imbalance, a charge current is generated along the magnetic field direction ₋ a phenomenon known as the Chiral Magnetic Effect (CME). The quark- gluon plasma created in relativistic heavy ion collisions provides an (approximate) example, for which the CME predicts a charge separation perpendicular to the collisional reaction plane. Charge correlation measurements designed for the search of such signal have been done at RHIC and the LHCmore » for which the interpretations, however, remain unclear due to contamination by background effects that are collective flow driven, theoretically poorly constrained, and experimentally hard to separate. Using anomalous (and viscous) hydrodynamic simulations, we make a first attempt at quantifying contributions to observed charge correlations from both CME and background effects in one and same framework. We discuss the implications for the search of CME.« less

CrN precipitation and elemental segregation during the decay of expanded austenite

NASA Astrophysics Data System (ADS)

Manova, D.; Lotnyk, A.; Mändl, S.; Neumann, H.; Rauschenbach, B.

2016-06-01

Nitrogen insertion into austenitic stainless steel at elevated temperatures leads to anomalous fast nitrogen diffusion and the formation of an expanded fcc phase which is known as expanded austenite. In situ x-ray diffraction measurements during low energy nitrogen ion implantation into steel AISI 304 at 475 °C and short annealing at 575 °C were performed in conjunction with transmission electron microscopy investigations. They show the time dependent decay of this expanded phase with coalescing and growing CrN precipitates. There is elemental segregation associated with this decay where Fe is absent very early from the Cr-N containing precipitates. Ni is segregating towards the Fe-rich matrix more slowly. At the same time, the microstructure—decayed phase vs expanded austenite—is visible in SIMS cluster analysis.

X-Ray crystal structure of GarR—tartronate semialdehyde reductase from Salmonella typhimurium

PubMed Central

Osipiuk, J.; Zhou, M.; Moy, S.; Collart, F.

2009-01-01

Tartronate semialdehyde reductases (TSRs), also known as 2-hydroxy-3-oxopropionate reductases, catalyze the reduction of tartronate semialdehyde using NAD as cofactor in the final stage of D-glycerate biosynthesis. These enzymes belong to family of structurally and mechanically related β-hydroxyacid dehydrogenases which differ in substrate specificity and catalyze reactions in specific metabolic pathways. Here, we present the crystal structure of GarR a TSR from Salmonella typhimurium determined by the single-wavelength anomalous diffraction method and refined to 1.65 Å resolution. The active site of the enzyme contains L-tartrate which most likely mimics a position of a glycerate which is a product of the enzyme reaction. The analysis of the TSR structure shows also a putative NADPH binding site in the enzyme. PMID:19184529

X-ray crystal structure of GarR-tartronate semialdehyde reductase from Salmonella typhimurium.

PubMed

Osipiuk, J; Zhou, M; Moy, S; Collart, F; Joachimiak, A

2009-09-01

Tartronate semialdehyde reductases (TSRs), also known as 2-hydroxy-3-oxopropionate reductases, catalyze the reduction of tartronate semialdehyde using NAD as cofactor in the final stage of D-glycerate biosynthesis. These enzymes belong to family of structurally and mechanically related beta-hydroxyacid dehydrogenases which differ in substrate specificity and catalyze reactions in specific metabolic pathways. Here, we present the crystal structure of GarR a TSR from Salmonella typhimurium determined by the single-wavelength anomalous diffraction method and refined to 1.65 A resolution. The active site of the enzyme contains L-tartrate which most likely mimics a position of a glycerate which is a product of the enzyme reaction. The analysis of the TSR structure shows also a putative NADPH binding site in the enzyme.

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

Mazuritskiy, M. I., E-mail: mazurmik@gmail.com; Lerer, A. M.; Makhno, P. V.

The angular distribution of the X-ray intensity at the exit of microchannel plates at grazing incidence of monochromatic radiation on the walls of microcapillaries has been investigated. The angles and energies of the primary radiation quanta at which the synchrotron beam excites X-ray fluorescence propagating inside polycapillary structures have been determined. The angular dependences of the intensity distribution of X-rays transmitted through the microcapillaries have been studied theoretically and experimentally for energies corresponding to the region of anomalous dispersion near the L{sub 2,3} absorption edges of silicon. The propagation of waves in hollow polycapillary waveguides, the excitation of X-ray fluorescence,more » and the X-ray diffraction at the exit of microchannel plates have been modeled mathematically. The mathematical model takes into account the presence of a transition layer on the microchannel surface.« less

LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: Influence of the layer thickness and concentration of dye molecules on the emission amplification in cholesteric liquid crystals

NASA Astrophysics Data System (ADS)

Alaverdyan, R. B.; Gevorgyan, A. A.; Chilingaryan, A. D.; Chilingaryan, Yu S.

2008-05-01

The propagation of light through a planar layer of a cholesteric liquid crystal doped with dye molecules is considered. The features of the emission spectra of the crystal are studied both in the absence and presence of dielectric boundaries. The increase in the emission intensity is investigated for different layer thicknesses and different concentrations of dye molecules. It is shown that an anomalously strong increase in the emission intensity with the diffraction intrinsic polarisation takes place in the case of a comparatively small crystal thickness and a relatively low concentration of dye molecules. The obtained results can be used for the development of miniature lasers with the circular polarisation of the fundamental radiation mode.

Semiclassical wave packet treatment of scattering resonances: application to the delta zero-point energy effect in recombination reactions.

PubMed

Vetoshkin, Evgeny; Babikov, Dmitri

2007-09-28

For the first time Feshbach-type resonances important in recombination reactions are characterized using the semiclassical wave packet method. This approximation allows us to determine the energies, lifetimes, and wave functions of the resonances and also to observe a very interesting correlation between them. Most important is that this approach permits description of a quantum delta-zero-point energy effect in recombination reactions and reproduces the anomalous rates of ozone formation.

Park River, Local Protection Auxiliary Conduit Tunnel As-Built Foundation Report, Hartford, Connecticut. Volume II. Appendices.

DTIC Science & Technology

1982-12-01

AUXILIARY TUNNEL AS-BUILT FOUNDATION REPORT It. KEY WORDS (Cenlasa on icteic. &#it* it necessary ad Identifpy block o"Whow) Strain Gages Settlement PeB...anomalously high bedding angles, severe brecciation and fracturing and an approximately 65-ft- wide zone of a plastic mixture of sand, silt and clay with some...wetted and partially filled with a mortar cement mix with Sika #2 added as a hardening agent. The mount assembly was then inserted into the holes so

The eutrophication history of a naturally eutrophic watercourse

NASA Astrophysics Data System (ADS)

Tammelin, Mira; Kauppila, Tommi

2015-04-01

For efficient inland water protection, it is essential to know the natural states of lakes or, at least, the reference conditions before intensive human impact. The estimation of the natural state is particularly difficult for geologically anomalous areas, where naturally eutrophic lakes are located within nutrient-poorer regions. This is because of the lack of monitoring data and pristine reference lakes and the poor functioning of regional paleoecological nutrient models in such anomalous areas. A paleoecological model that is specifically targeted to the anomalously eutrophic area, however, could be used to interpret the eutrophication histories and natural states of the naturally eutrophic lakes in that area. We applied a targeted paleoecological diatom-total phosphorus transfer function to examine the natural eutrophy and eutrophication history of a central basin and two upstream lakes of the anomalously nutrient-rich Iisalmi watercourse in Eastern Finland. In addition to the nutrient reconstruction based on stratigraphic diatom samples, we studied chrysophyte cyst to diatom ratio, taxonomic diversity and the magnetic susceptibility of the sediment core to find further evidence for possible changes in the lakes and their catchments. The results show that the three lakes are naturally eutrophic with average background total phosphorus levels between 40 μg/l - 60 μg/l. However, human-induced eutrophication has also affected the lakes, which can be seen as rapid changes in the diatom assemblages and magnetic susceptibility between the sediment depths of 40 cm and 90 cm. The modeled lake water total phosphorus concentration has increased less abruptly, approximately 20 μg/l altogether, and the reconstructions of the top sediments mainly correspond well with the water quality observations of the last few decades. The results of this study indicate that a targeted paleoecological nutrient model can be used to interpret the natural state and the eutrophication history of a locality that has anomalous water quality characteristics compared to its surroundings and where regional models perform poorly. Despite their exceptional natural conditions, these localities may often be very important economically, recreationally or historically, which is why we need to be able to focus water protection measures rationally and efficiently to them as well.

Multilayer diffraction grating

DOEpatents

Barbee, T.W. Jr.

1990-04-10

This invention is for a reflection diffraction grating that functions at X-ray to VUV wavelengths and at normal angles of incidence. The novel grating is comprised of a laminar grating of period D with flat-topped grating bars. A multiplicity of layered synthetic microstructures, of period d and comprised of alternating flat layers of two different materials, are disposed on the tops of the grating bars of the laminar grating. In another embodiment of the grating, a second multiplicity of layered synthetic microstructures are also disposed on the flat faces, of the base of the grating, between the bars. D is in the approximate range from 3,000 to 50,000 Angstroms, but d is in the approximate range from 10 to 400 Angstroms. The laminar grating and the layered microstructures cooperatively interact to provide many novel and beneficial instrumentational advantages. 2 figs.

Multilayer diffraction grating

DOEpatents

Barbee, Jr., Troy W.

1990-01-01

This invention is for a reflection diffraction grating that functions at X-ray to VUV wavelengths and at normal angles of incidence. The novel grating is comprised of a laminar grating of period D with flat-topped grating bars. A multiplicity of layered synthetic microstructures, of period d and comprised of alternating flat layers of two different materials, are disposed on the tops of the grating bars of the laminar grating. In another embodiment of the grating, a second multiplicity of layered synthetic microstructures are also disposed on the flat faces, of the base of the grating, between the bars. D is in the approximate range from 3,000 to 50,000 Angstroms, but d is in the approximate range from 10 to 400 Angstroms. The laminar grating and the layered microstructures cooperatively interact to provide many novel and beneficial instrumentational advantages.

Anomalous atomic displacement parameters and local dynamics in the Curie range of a Pb-free relaxor ferroelectric system (Bi1-xBax)(Fe1-xTix)O3(0.36 ≤ x ≤ 0.50)

NASA Astrophysics Data System (ADS)

Singh, Anar; Moriyoshi, Chikako; Kuroiwa, Yoshihiro; Pandey, Dhananjai

2018-04-01

We report here the relaxor ferroelectric (RFE) behaviour in a multiferroic solid solution system, (Bi1-xBax)(Fe1-xTix)O3, at a critical disorder level of xC ˜ 0.35 in BiFeO3 and 0.65 (i.e., 1-xC = 0.35) in BaTiO3 similar to the 1:2 ratio of Mg2+ and Nb5+ in the canonical RFE Pb(Mg1/3Nb2/3)O3. This Pb-free system, like canonical Pb-based RFEs, does not exhibit macroscopic symmetry breaking and shows only the signatures of ergodicity breaking at Vogel-Fulcher freezing temperature (TVF). The atomic displacement parameters (ADPs) of Fe3+/Ti4+ and O2-, obtained using high wave vector (Q) and high-resolution synchrotron x-ray diffraction data as a function of temperature, show anomalous diffuse peaks in the Curie range. It is shown that the diffuse peak in ADPs is due to softening of the vibrational frequencies of the B-O chain (B = Fe3+/Ti4+ and O = O2-) below the Burns temperature (TB) followed by hardening below the characteristic temperature (T'm), which corresponds to a peak in the dielectric permittivity (ɛ').

Pressure induced structural, electronic topological, and semiconductor to metal transition in AgBiSe2

NASA Astrophysics Data System (ADS)

Rajaji, V.; Malavi, Pallavi S.; Yamijala, Sharma S. R. K. C.; Sorb, Y. A.; Dutta, Utpal; Guin, Satya N.; Joseph, B.; Pati, Swapan K.; Karmakar, S.; Biswas, Kanishka; Narayana, Chandrabhas

2016-10-01

We report the effect of strong spin orbit coupling inducing electronic topological and semiconductor to metal transitions on the thermoelectric material AgBiSe2 at high pressures. The synchrotron X-ray diffraction and the Raman scattering measurement provide evidence for a pressure induced structural transition from hexagonal (α-AgBiSe2) to rhombohedral (β-AgBiSe2) at a relatively very low pressure of around 0.7 GPa. The sudden drop in the electrical resistivity and clear anomalous changes in the Raman line width of the A1g and Eg(1) modes around 2.8 GPa was observed suggesting a pressure induced electronic topological transition. On further increasing the pressure, anomalous pressure dependence of phonon (A1g and Eg(1)) frequencies and line widths along with the observed temperature dependent electrical resistivity show a pressure induced semiconductor to metal transition above 7.0 GPa in β-AgBiSe2. First principles theoretical calculations reveal that the metallic character of β-AgBiSe2 is induced mainly due to redistributions of the density of states (p orbitals of Bi and Se) near to the Fermi level. Based on its pressure induced multiple electronic transitions, we propose that AgBiSe2 is a potential candidate for the good thermoelectric performance and pressure switches at high pressure.

Spin transition of ferric iron in the calcium-ferrite type aluminous phase: Fe 3+ Spin Transition in the CF Phase

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

Wu, Ye; Qin, Fei; Wu, Xiang

2017-08-01

We investigated Fe-free and Fe-bearing CF phases using nuclear forward scattering and X-ray diffraction coupled with diamond anvil cells up to 80 GPa at room temperature. Octahedral Fe3+ ions in the Fe-bearing CF phase undergo a high-spin to low-spin transition at 25–35 GPa, accompanied by a volume reduction of ~2.0% and a softening of bulk sound velocity up to 17.6%. Based on the results of this study and our previous studies, both the NAL and CF phases, which account for 10–30 vol % of subducted MORB in the lower mantle, are predicted to undergo a spin transition of octahedral Fe3+more » at lower mantle pressures. Spin transitions in these two aluminous phases result in an increase of density of 0.24% and a pronounced softening of bulk sound velocity up to 2.3% for subducted MORB at 25–60 GPa and 300 K. The anomalous elasticity region expands and moves to 30–75 GPa at 1200 K and the maximum of the VΦ reduction decreases to ~1.8%. This anomalous elastic behavior of Fe-bearing aluminous phases across spin transition zones may be relevant in understanding the observed seismic signatures in the lower mantle.« less

Design of beam deflector, splitters, wave plates and metalens using photonic elements with dielectric metasurface

NASA Astrophysics Data System (ADS)

Zhang, Qing; Li, Maozhong; Liao, Tingdi; Cui, Xudong

2018-03-01

Under the trend of miniaturization and reduction of system complexity, conventional bulky photonic elements are expected to be replaced by new compact and ultrathin dielectric metasurface elements. In this letter, we propose an αTiO2 dielectric metasurface (DM) platform that could be exploited to design high efficiency wave-front control devices at visible wavelength. Combining with fundamental principles and full wave simulations (Lumerical FDTD 3D solver ®), we successfully realize four DM devices, such as anomalous beam deflectors, polarization insensitive metalens, wave plates and polarization beam splitters. All these devices can achieve high transmission efficiencies (larger than 80%). Among them, the anomalous refraction beam deflectors can bend light propagation to any desired directions; the polarization insensitive metalens maintains diffraction limited focus (focal spot as small as 0.67 λ); the quarter-wave and half-wave plates have broadband working wavelengths from 550 to 1000 nm; and the polarization beam splitter can split an arbitrarily polarized incident beam into two orthogonally polarized beams, the TM components is deflected to the right side, and the TE components is deflected to the left side. These devices may find applications in the areas of imaging, polarization control, spectroscopy, and on-chip optoelectronic systems etc., and our studies may richen the design of all-dielectric optical elements at visible wavelength.

Optical properties and diffraction effects in opal photonic crystals.

PubMed

Balestreri, Alessandra; Andreani, Lucio Claudio; Agio, Mario

2006-09-01

Optical properties of fcc opals oriented along the [111] direction are calculated by means of a scattering-matrix approach based on approximating each sphere with cylindrical slices. The use of a plane-wave basis in each layer allows distinguishing zero-order reflection and transmission from higher-order (diffraction) spectra. Optical spectra at large values of the angle of incidence indicate the presence of diffraction effects and of polarization mixing along the LW orientation. Reflectance and transmittance in the high-energy region show a rich spectral dependence and compare reasonably well with recent experimental observations on polystyrene opals. Diffraction spectra as a function of the number of layers display an oscillatory behavior, pointing to the existence of a Pendellösung phenomenon, related to the exchange of energy between two propagating modes in the investigated three-dimensional photonic crystal. This phenomenon could be observed in transmittance experiments on high-quality opals with controlled thickness.

Diffraction patterns in Fresnel approximation of periodic objects for a colorimeter of two apertures

NASA Astrophysics Data System (ADS)

Cortes-Reynoso, Jose-German R.; Suarez-Romero, Jose G.; Hurtado-Ramos, Juan B.; Tepichin-Rodriguez, Eduardo; Solorio-Leyva, Juan Carlos

2004-10-01

In this work, we present a study of Fresnel diffraction of periodic structures in an optical system of two apertures. This system of two apertures was used successfully for measuring color in textile samples solving the problems of illumination and directionality that present current commercial equipments. However, the system is sensible to the spatial frequency of the periodic sample"s area enclosed in its optical field of view. The study of Fresnel diffraction allows us to establish criteria for geometrical parameters of measurements in order to assure invariance in angular rotations and spatial positions. In this work, we use the theory of partial coherence to calculate the diffraction through two continuous apertures. In the calculation process, we use the concept of point-spread function of the system for partial coherence, in this way we avoid complicated statistical processes commonly used in the partial coherence theory.

Nonparaxial propagation and focusing properties of azimuthal-variant vector fields diffracted by an annular aperture.

PubMed

Gu, Bing; Xu, Danfeng; Pan, Yang; Cui, Yiping

2014-07-01

Based on the vectorial Rayleigh-Sommerfeld integrals, the analytical expressions for azimuthal-variant vector fields diffracted by an annular aperture are presented. This helps us to investigate the propagation behaviors and the focusing properties of apertured azimuthal-variant vector fields under nonparaxial and paraxial approximations. The diffraction by a circular aperture, a circular disk, or propagation in free space can be treated as special cases of this general result. Simulation results show that the transverse intensity, longitudinal intensity, and far-field divergence angle of nonparaxially apertured azimuthal-variant vector fields depend strongly on the azimuthal index, the outer truncation parameter and the inner truncation parameter of the annular aperture, as well as the ratio of the waist width to the wavelength. Moreover, the multiple-ring-structured intensity pattern of the focused azimuthal-variant vector field, which originates from the diffraction effect caused by an annular aperture, is experimentally demonstrated.

Incorporation of interfacial roughness into recursion matrix formalism of dynamical X-ray diffraction in multilayers and superlattices.

PubMed

Lobach, Ihar; Benediktovitch, Andrei; Ulyanenkov, Alexander

2017-06-01

Diffraction in multilayers in the presence of interfacial roughness is studied theoretically, the roughness being considered as a transition layer. Exact (within the framework of the two-beam dynamical diffraction theory) differential equations for field amplitudes in a crystalline structure with varying properties along its surface normal are obtained. An iterative scheme for approximate solution of the equations is developed. The presented approach to interfacial roughness is incorporated into the recursion matrix formalism in a way that obviates possible numerical problems. Fitting of the experimental rocking curve is performed in order to test the possibility of reconstructing the roughness value from a diffraction scan. The developed algorithm works substantially faster than the traditional approach to dealing with a transition layer (dividing it into a finite number of thin lamellae). Calculations by the proposed approach are only two to three times longer than calculations for corresponding structures with ideally sharp interfaces.

Imperfection and radiation damage in protein crystals studied with coherent radiation

PubMed Central

Nave, Colin; Sutton, Geoff; Evans, Gwyndaf; Owen, Robin; Rau, Christoph; Robinson, Ian; Stuart, David Ian

2016-01-01

Fringes and speckles occur within diffraction spots when a crystal is illuminated with coherent radiation during X-ray diffraction. The additional information in these features provides insight into the imperfections in the crystal at the sub-micrometre scale. In addition, these features can provide more accurate intensity measurements (e.g. by model-based profile fitting), detwinning (by distinguishing the various components), phasing (by exploiting sampling of the molecular transform) and refinement (by distinguishing regions with different unit-cell parameters). In order to exploit these potential benefits, the features due to coherent diffraction have to be recorded and any change due to radiation damage properly modelled. Initial results from recording coherent diffraction at cryotemperatures from polyhedrin crystals of approximately 2 µm in size are described. These measurements allowed information about the type of crystal imperfections to be obtained at the sub-micrometre level, together with the changes due to radiation damage. PMID:26698068

Simulation of the UT inspection of planar defects using a generic GTD-Kirchhoff approach

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

Dorval, Vincent, E-mail: vincent.dorval@cea.fr; Darmon, Michel, E-mail: vincent.dorval@cea.fr; Chatillon, Sylvain, E-mail: vincent.dorval@cea.fr

2015-03-31

The modeling of ultrasonic Non Destructive Evaluation often plays an important part in the assessment of detection capabilities or as a help to interpret experiments. The ultrasonic modeling tool of the CIVA platform uses semi-analytical approximations for fast computations. Kirchhoff and GTD are two classical approximations for the modeling of echoes from plane-like defects such as cracks, and they aim at taking into account two different types of physical phenomena. The Kirchhoff approximation is mainly suitable to predict specular reflections from the flaw surface, whereas GTD is dedicated to the modeling of edge diffraction. As a consequence, these two approximationsmore » have distinct and complementary validity domains. Choosing between them requires expertise and is problematic in some inspection configurations. The Physical Theory of Diffraction (PTD) was developed based on both Kirchhoff and GTD in order to combine their advantages and overcome their limitations. The theoretical basis for PTD and its integration in the CIVA modeling approach are discussed in this communication. Several results that validate this newly developed model and illustrate its advantages are presented.« less

Review of rigorous coupled-wave analysis and of homogeneous effective medium approximations for high spatial-frequency surface-relief gratings

NASA Technical Reports Server (NTRS)

Glytsis, Elias N.; Brundrett, David L.; Gaylord, Thomas K.

1993-01-01

A review of the rigorous coupled-wave analysis as applied to the diffraction of electro-magnetic waves by gratings is presented. The analysis is valid for any polarization, angle of incidence, and conical diffraction. Cascaded and/or multiplexed gratings as well as material anisotropy can be incorporated under the same formalism. Small period rectangular groove gratings can also be modeled using approximately equivalent uniaxial homogeneous layers (effective media). The ordinary and extraordinary refractive indices of these layers depend on the gratings filling factor, the refractive indices of the substrate and superstrate, and the ratio of the freespace wavelength to grating period. Comparisons of the homogeneous effective medium approximations with the rigorous coupled-wave analysis are presented. Antireflection designs (single-layer or multilayer) using the effective medium models are presented and compared. These ultra-short period antireflection gratings can also be used to produce soft x-rays. Comparisons of the rigorous coupled-wave analysis with experimental results on soft x-ray generation by gratings are also included.

Energy resolution of the CdTe-XPAD detector: calibration and potential for Laue diffraction measurements on protein crystals.

PubMed

Medjoubi, Kadda; Thompson, Andrew; Bérar, Jean-François; Clemens, Jean-Claude; Delpierre, Pierre; Da Silva, Paulo; Dinkespiler, Bernard; Fourme, Roger; Gourhant, Patrick; Guimaraes, Beatriz; Hustache, Stéphanie; Idir, Mourad; Itié, Jean-Paul; Legrand, Pierre; Menneglier, Claude; Mercere, Pascal; Picca, Frederic; Samama, Jean-Pierre

2012-05-01

The XPAD3S-CdTe, a CdTe photon-counting pixel array detector, has been used to measure the energy and the intensity of the white-beam diffraction from a lysozyme crystal. A method was developed to calibrate the detector in terms of energy, allowing incident photon energy measurement to high resolution (approximately 140 eV), opening up new possibilities in energy-resolved X-ray diffraction. In order to demonstrate this, Laue diffraction experiments were performed on the bending-magnet beamline METROLOGIE at Synchrotron SOLEIL. The X-ray energy spectra of diffracted spots were deduced from the indexed Laue patterns collected with an imaging-plate detector and then measured with both the XPAD3S-CdTe and the XPAD3S-Si, a silicon photon-counting pixel array detector. The predicted and measured energy of selected diffraction spots are in good agreement, demonstrating the reliability of the calibration method. These results open up the way to direct unit-cell parameter determination and the measurement of high-quality Laue data even at low resolution. Based on the success of these measurements, potential applications in X-ray diffraction opened up by this type of technology are discussed.

Polaron hopping in olivine phosphates studied by nuclear resonant scattering

NASA Astrophysics Data System (ADS)

Tracy, Sally June

Valence fluctuations of Fe2+ and Fe3+ were studied in a solid solution of LixFePO4 by nuclear resonant forward scattering of synchrotron x rays while the sample was heated in a diamond-anvil pressure cell. The spectra acquired at different temperatures and pressures were analyzed for the frequencies of valence changes using the Blume-Tjon model of a system with a fluctuating Hamiltonian. These frequencies were analyzed to obtain activation energies and an activation volume for polaron hopping. There was a large suppression of hopping frequency with pressure, giving an anomalously large activation volume. This large, positive value is typical of ion diffusion, which indicates correlated motions of polarons, and Li+ ions that alter the dynamics of both. In a parallel study of NaxFePO4, the interplay between sodium ordering and electron mobility was investigated using a combination of synchrotron x-ray diffraction and nuclear resonant scattering. Conventional Mossbauer spectra were collected while the sample was heated in a resistive furnace. An analysis of the temperature evolution of the spectral shapes was used to identify the onset of fast electron hopping and determine the polaron hopping rate. Synchrotron x-ray diffraction measurements were carried out in the same temperature range. Reitveld analysis of the diffraction patterns was used to determine the temperature of sodium redistribution on the lattice. The diffraction analysis also provides new information about the phase stability of the system. The temperature evolution of the iron site occupancies from the Mossbauer measurements, combined with the synchrotron diffraction results give strong evidence for a relationship between the onset of fast electron dynamics and the redistribution of sodium in the lattice. Measurements of activation barriers for polaron hopping gave fundamental insights about the correlation between electronic carriers and mobile ions. This work established that polaron-ion interactions can alter the local dynamics of electron and ion transport. These types of coupled processes may be common in many materials used for battery electrodes, and new details concerning the influence of polaron-ion interactions on the charge dynamics are relevant to optimizing their electrochemical performance.

Structural phase transition causing anomalous photoluminescence behavior in perovskite (C6H11NH3)2[PbI4

NASA Astrophysics Data System (ADS)

Yangui, A.; Pillet, S.; Mlayah, A.; Lusson, A.; Bouchez, G.; Triki, S.; Abid, Y.; Boukheddaden, K.

2015-12-01

Optical and structural properties of the organic-inorganic hybrid perovskite-type (C6H11NH3)2[PbI4] (abbreviated as C6PbI4) were investigated using optical absorption, photoluminescence (PL), and x-ray diffraction measurements. Room temperature, optical absorption measurements, performed on spin-coated films of C6PbI4, revealed two absorption bands at 2.44 and 3.21 eV. Upon 325 nm (3.815 eV) laser irradiation, strong green PL emission peaks were observed at 2.41 eV (P1) and 2.24 eV (P2) and assigned to free and localized excitons, respectively. The exciton binding energy was estimated at 356 meV. At low temperature, two additional emission bands were detected at 2.366 eV (P3) and a large band (LB) at 1.97 eV. The former appeared only below 40 K and the latter emerged below 130 K. The thermal dependence of the PL spectra revealed an abnormal behavior accompanied by singularities in the peak positions and intensities at 40 and 130 K. X-ray diffraction studies performed on powder and single crystals as a function of temperature evidenced significant changes of the interlayer spacing at 50 K and ˜138 K. Around 138 K, a commensurate to incommensurate structural phase transition occurred on cooling. It involves a symmetry breaking leading to a distortion of the PbI6 octahedron. The resulting incommensurate spatial modulation of the Pb-I distances (and Pb-I-Pb angles) causes a spatial modulation of the band gap, which is at the origin of the emergence of the LB below ˜130 K and the anomalous behavior of the position of P1 below 130 K. The change of the interlayer spacing in the 40-50 K range may in turn be related to the significant decrease of the intensity of P2 and the maximum emission of the LB. These results underline the intricate character of the structural and the PL properties of the hybrid perovskites; understanding such properties should benefit to the design of optoelectronic devices with targeted properties.

Structural phase transition causing anomalous photoluminescence behavior in perovskite (C6H11NH3)2[PbI4].

PubMed

Yangui, A; Pillet, S; Mlayah, A; Lusson, A; Bouchez, G; Triki, S; Abid, Y; Boukheddaden, K

2015-12-14

Optical and structural properties of the organic-inorganic hybrid perovskite-type (C6H11NH3)2[PbI4] (abbreviated as C6PbI4) were investigated using optical absorption, photoluminescence (PL), and x-ray diffraction measurements. Room temperature, optical absorption measurements, performed on spin-coated films of C6PbI4, revealed two absorption bands at 2.44 and 3.21 eV. Upon 325 nm (3.815 eV) laser irradiation, strong green PL emission peaks were observed at 2.41 eV (P1) and 2.24 eV (P2) and assigned to free and localized excitons, respectively. The exciton binding energy was estimated at 356 meV. At low temperature, two additional emission bands were detected at 2.366 eV (P3) and a large band (LB) at 1.97 eV. The former appeared only below 40 K and the latter emerged below 130 K. The thermal dependence of the PL spectra revealed an abnormal behavior accompanied by singularities in the peak positions and intensities at 40 and 130 K. X-ray diffraction studies performed on powder and single crystals as a function of temperature evidenced significant changes of the interlayer spacing at 50 K and ∼138 K. Around 138 K, a commensurate to incommensurate structural phase transition occurred on cooling. It involves a symmetry breaking leading to a distortion of the PbI6 octahedron. The resulting incommensurate spatial modulation of the Pb-I distances (and Pb-I-Pb angles) causes a spatial modulation of the band gap, which is at the origin of the emergence of the LB below ∼130 K and the anomalous behavior of the position of P1 below 130 K. The change of the interlayer spacing in the 40-50 K range may in turn be related to the significant decrease of the intensity of P2 and the maximum emission of the LB. These results underline the intricate character of the structural and the PL properties of the hybrid perovskites; understanding such properties should benefit to the design of optoelectronic devices with targeted properties.

Applications of Classical and Quantum Mechanical Channeling in Condensed Matter Physics

NASA Astrophysics Data System (ADS)

Haakenaasen, Randi

1995-01-01

The first part of this work involves ion channeling measurements on the high temperature superconductor rm YBa_{2}Cu_{3}O _{7-delta}(YBCO). The experiments were motivated by several previous reports of anomalous behavior in the displacements of the Cu and O atoms in the vicinity of the critical temperature rm(T _{c}) in several high temperature superconductors. Our measurements were complimentary to previous experiments in that we used thin film YBCO (as opposed to bulk single crystals) and focused on a small region around rm T_{c}. We mapped out the channeling parameters chi _{min} and Psi_ {1/2} in a 30 K region around rm T_{c} in 1-2 K steps in thin film YBCO(001) on MgO. Neither of our measurements showed any discontinuities in chi _{min} or Psi_ {1/2} near the superconducting phase transition, and we therefore have no reason to expect anything but a smooth increase in atomic vibrations in this region. We conclude that any anomalous behavior in atomic displacements deduced from previous channeling experiments is not essential to superconductivity. In the second part of the work positrons were used to study quantum mechanical channeling effects. We clearly observed and quantitatively accounted for quantum interference effects, including Bragg diffraction, in the forward transmission of channeled MeV positrons through a single crystal. Experimental scans across the (100), (110), and (111) planes in Si showed excellent agreement with theoretical dynamical diffraction calculations, giving us confidence that we can accurately predict the spatial and momentum distributions of channeled positrons. New experiments are envisioned in which the channeling effect is combined with 2 quantum annihilation in flight measurements to determine valence electron and magnetic spin distributions in a crystal. Since the channeling effect focuses the positrons to the interstices of the crystal, the annihilation rate will reflect the valence electron density. Furthermore, the annihilation rate is sensitive to electron spin polarization, opening up the possibility of making measurements on magnetic materials. Detailed estimates for the count rates of such experiments are presented, indicating the feasibility of developing positron channeling into a new tool in solid state physics.

X-Ray Diffraction Wafer Mapping Method for Rhombohedral Super-Hetero-Epitaxy

NASA Technical Reports Server (NTRS)

Park, Yoonjoon; Choi, Sang Hyouk; King, Glen C.; Elliott, James R.; Dimarcantonio, Albert L.

2010-01-01

A new X-ray diffraction (XRD) method is provided to acquire XY mapping of the distribution of single crystals, poly-crystals, and twin defects across an entire wafer of rhombohedral super-hetero-epitaxial semiconductor material. In one embodiment, the method is performed with a point or line X-ray source with an X-ray incidence angle approximating a normal angle close to 90 deg, and in which the beam mask is preferably replaced with a crossed slit. While the wafer moves in the X and Y direction, a narrowly defined X-ray source illuminates the sample and the diffracted X-ray beam is monitored by the detector at a predefined angle. Preferably, the untilted, asymmetric scans are of {440} peaks, for twin defect characterization.

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

Munke, Anna; Andreasson, Jakob; Aquila, Andrew

Single particle diffractive imaging data from Rice Dwarf Virus (RDV) were recorded using the Coherent X-ray Imaging (CXI) instrument at the Linac Coherent Light Source (LCLS). RDV was chosen as it is a well-characterized model system, useful for proof-of-principle experiments, system optimization and algorithm development. RDV, an icosahedral virus of about 70 nm in diameter, was aerosolized and injected into the approximately 0.1 μm diameter focused hard X-ray beam at the CXI instrument of LCLS. Diffraction patterns from RDV with signal to 5.9 Ångström were recorded. Here, the diffraction data are available through the Coherent X-ray Imaging Data Bank (CXIDB)more » as a resource for algorithm development, the contents of which are described here.« less

Analysis of macromolecules, ligands and macromolecule-ligand complexes

DOEpatents

Von Dreele, Robert B [Los Alamos, NM

2008-12-23

A method for determining atomic level structures of macromolecule-ligand complexes through high-resolution powder diffraction analysis and a method for providing suitable microcrystalline powder for diffraction analysis are provided. In one embodiment, powder diffraction data is collected from samples of polycrystalline macromolecule and macromolecule-ligand complex and the refined structure of the macromolecule is used as an approximate model for a combined Rietveld and stereochemical restraint refinement of the macromolecule-ligand complex. A difference Fourier map is calculated and the ligand position and points of interaction between the atoms of the macromolecule and the atoms of the ligand can be deduced and visualized. A suitable polycrystalline sample of macromolecule-ligand complex can be produced by physically agitating a mixture of lyophilized macromolecule, ligand and a solvent.

Extremely asymmetric diffraction as a method of determining magneto-optical constants for X-rays near absorption edges

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

Andreeva, M. A., E-mail: Mandreeva1@yandex.ru; Repchenko, Yu. L., E-mail: kent160@mail.ru; Smekhova, A. G.

2015-06-15

The spectral dependence of the Bragg peak position under conditions of extremely asymmetric diffraction has been analyzed in the kinematical and dynamical approximations of the diffraction theory. Simulations have been performed for the L{sub 3} absorption edge of yttrium in a single-crystal YFe{sub 2} film; they have shown that the magneto-optical constants (or, equivalently, the dispersion corrections to the atomic scattering factor) for hard X-rays can be determined from this dependence. Comparison with the experimental data obtained for a Nb(4 nm)/YFe{sub 2}(40 nm〈110〉)/Fe(1.5 nm)/Nb(50 nm)/sapphire sample at the European Synchrotron Radiation Facility has been made.

TOPEX/Poseidon orbit maintenance for the first five years

NASA Technical Reports Server (NTRS)

Bhat, R. S.; Shapiro, B. E.; Frauenholz, R. B.; Leavitt, R. K.

1998-01-01

The TOPEX/Poseidon orbit maintenance strategy was changed following launch to include the effects of observed unmodeled, and hence anomalous, along-track accelerations. The anomalous force causes the semi-major axis, a, to either increase (called "boost") or decrease ("deboost" or "decay") depending on the satellite attitude and solar array pitch angle offset. Although this force is the most uncertain parameter in ground track prediction, it has been used as a passive technique for orbit maintenance, thereby reducing the number of propulsive maneuvers, enhancing maneuver spacing, and to place maneuvers at convenient times. This passive technique was first demonstrated in May 1993. The TOPEX/Poseidon orbit has been uniquely maintained using both passive (non-propulsive) and active (propulsive) maneuvers. Furthermore, the orbit has been maintained using only the passive technique since the ninth orbit maintenance maneuver on January 15, 1996. Only nine orbit maintenance maneuvers have been required to maintain the ground track, including verification site over flights, since achieving the operational orbit on September 21, 1992 (mission requirement: 95% within +/- l km). During this period, a has varied within 7,714,429 +/- 7 m, while the inclination i periodically fluctuated in the range 66.0408 deg. +/- 0.0040 deg. The frozen orbit (required e < 0.001 and omega approximately equals to 90 deg.) has been maintained without any dedicated eccentricity maneuvers. The frozen eccentricity vector has completed two periodic cycles and it is currently tracing its third cycle (period approximately equals 26.7 months).

Measurements of an Anomalous Global Methane Increase During 1998

NASA Technical Reports Server (NTRS)

Dlugokencky, E. J.; Walter, B. P.; Masarie, K. A.; Lang, P. M.; Kasischke, E. S.; Hansen, James E. (Technical Monitor)

2001-01-01

Measurements of atmospheric methane from a globally distributed network of air sampling sites indicate that the globally averaged CH4 growth rate increased from an average of 3.9 ppb/yr during 1995-1997 to 12.7 +/- 0.6 ppb in 1998. The global growth rate then decreased to 2.6 +/- 0.6 ppb during 1999, indicating that the large increase in 1998 was an anomaly and not a return to the larger growth rates observed during the late 1970s and early 1980s. The increased growth rate represents an anomalous increase in the imbalance between CH4 sources and sinks equal to approximately 24 Tg CH4 during 1998. Wetlands and boreal biomass burning are sources that may have contributed to the anomaly. During 1998, the globally averaged temperature anomaly was +0.67 C, the largest temperature anomaly in the modern record. A regression model based on temperature and precipitation anomalies was used to calculate emission anomalies of 11.6 Tg CH4 from wetlands north of 30 N and 13 Tg CH4 for tropical wetlands during 1998 compared to average emissions calculated for 1982-1993. In 1999, calculated wetland emission anomalies were negative for high northern latitudes and the tropics, contributing to the low growth rate observed in 1999. Also 1998 was a severe fire year in boreal regions where approximately 1.3x10(exp 5) sq km of forest and peat land burned releasing an estimated 5.7 Tg CH4

Can I solve my structure by SAD phasing? Anomalous signal in SAD phasing

DOE PAGES

Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; ...

2016-03-01

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. We present a simple theoretical framework for describing measurements of anomalous differences and the resulting useful anomalous correlation and anomalous signal in a SAD experiment. Here, the useful anomalous correlation is defined as the correlation of anomalous differences with ideal anomalous differences from the anomalous substructure. The useful anomalous correlation reflects the accuracy of the data and the absence of minor sites. The useful anomalous correlation also reflects the information available for estimating crystallographic phases once the substructure has been determined.more » In contrast, the anomalous signal (the peak height in a model-phased anomalous difference Fourier at the coordinates of atoms in the anomalous substructure) reflects the information available about each site in the substructure and is related to the ability to find the substructure. A theoretical analysis shows that the expected value of the anomalous signal is the product of the useful anomalous correlation, the square root of the ratio of the number of unique reflections in the data set to the number of sites in the substructure, and a function that decreases with increasing values of the atomic displacement factor for the atoms in the substructure. In conclusion, this means that the ability to find the substructure in a SAD experiment is increased by high data quality and by a high ratio of reflections to sites in the substructure, and is decreased by high atomic displacement factors for the substructure.« less

Can I solve my structure by SAD phasing? Anomalous signal in SAD phasing.

PubMed

Terwilliger, Thomas C; Bunkóczi, Gábor; Hung, Li Wei; Zwart, Peter H; Smith, Janet L; Akey, David L; Adams, Paul D

2016-03-01

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. A simple theoretical framework for describing measurements of anomalous differences and the resulting useful anomalous correlation and anomalous signal in a SAD experiment is presented. Here, the useful anomalous correlation is defined as the correlation of anomalous differences with ideal anomalous differences from the anomalous substructure. The useful anomalous correlation reflects the accuracy of the data and the absence of minor sites. The useful anomalous correlation also reflects the information available for estimating crystallographic phases once the substructure has been determined. In contrast, the anomalous signal (the peak height in a model-phased anomalous difference Fourier at the coordinates of atoms in the anomalous substructure) reflects the information available about each site in the substructure and is related to the ability to find the substructure. A theoretical analysis shows that the expected value of the anomalous signal is the product of the useful anomalous correlation, the square root of the ratio of the number of unique reflections in the data set to the number of sites in the substructure, and a function that decreases with increasing values of the atomic displacement factor for the atoms in the substructure. This means that the ability to find the substructure in a SAD experiment is increased by high data quality and by a high ratio of reflections to sites in the substructure, and is decreased by high atomic displacement factors for the substructure.

Time Resolved X-Ray Diffraction Study of Acoustoelectrically Amplified Phonons.

NASA Astrophysics Data System (ADS)

Chapman, Leroy Dean

X-rays diffracted by nearly perfect crystals of n-type InSb have been investigated in the presence of intense acoustoelectrically (A.E.) amplified phonons. The fact that these phonons are nearly monochromatic and have a well defined propagation and polarization direction presents an excellent opportunity to investigate the nature of x -ray photon-phonon scattering in a diffracting crystal. The Debye-Waller factor which accounts for the attenuation of diffracted x-ray intensities due to thermal phonons is reflection dependent owing to its sin (theta)/(lamda) dependence. We have performed experiments comparing the (004) and (008) anomalously transmitted intensities as a function of A.E. amplified flux. The attenuation of both reflections due to the amplified phonons was the same in direct contradiction to an expected sin (theta)/(lamda) dependence. Some possible reasons for this failure are discussed. In a Bragg reflection scattering geometry, the intense monochromatic amplified phonons give rise to satellite peaks symmetrically located about the central elastic Brag peak in a rocking profile. We report in this thesis on the first observation of satellites in a thin crystal Laue transmission geometry. We have theoretically simulated the rocking profiles with some success. The A.E. amplification process in InSb is strongly favored for {110} propagation fast transverse (FT) phonons. In earlier experiments it was found that non-{110} FT phonons were also produced during the amplification process. We have developed a time resolved x-ray counting system which, in conjunction with a spatially resolved x-ray beam and a localized, traveling A.E. phonon distribution, allow the time evolution of the amplified distribution to be followed. We report on time resolved measurements for both the symmetric Bragg and Laue geometries from which we can determine when and where non-{110 } FT flux is generated and restrict the possible mechanisms for its generation.

Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study.

PubMed

Dupraz, Maxime; Beutier, Guillaume; Rodney, David; Mordehai, Dan; Verdier, Marc

2015-06-01

Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and 'relaxed' after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal.

Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study1

PubMed Central

Dupraz, Maxime; Beutier, Guillaume; Rodney, David; Mordehai, Dan; Verdier, Marc

2015-01-01

Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and ‘relaxed’ after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal. PMID:26089755

Comparison of quartz crystallographic preferred orientations identified with optical fabric analysis, electron backscatter and neutron diffraction techniques.

PubMed

Hunter, N J R; Wilson, C J L; Luzin, V

2017-02-01

Three techniques are used to measure crystallographic preferred orientations (CPO) in a naturally deformed quartz mylonite: transmitted light cross-polarized microscopy using an automated fabric analyser, electron backscatter diffraction (EBSD) and neutron diffraction. Pole figure densities attributable to crystal-plastic deformation are variably recognizable across the techniques, particularly between fabric analyser and diffraction instruments. Although fabric analyser techniques offer rapid acquisition with minimal sample preparation, difficulties may exist when gathering orientation data parallel with the incident beam. Overall, we have found that EBSD and fabric analyser techniques are best suited for studying CPO distributions at the grain scale, where individual orientations can be linked to their source grain or nearest neighbours. Neutron diffraction serves as the best qualitative and quantitative means of estimating the bulk CPO, due to its three-dimensional data acquisition, greater sample area coverage, and larger sample size. However, a number of sampling methods can be applied to FA and EBSD data to make similar approximations. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Modulated structures and associated microstructures in the ferroelectric phase of Ba1-xSrxAl2O4 for 0.7 ≤ x ≤ 1.0

NASA Astrophysics Data System (ADS)

Tsukasaki, Hirofumi; Ishii, Yui; Tanaka, Eri; Kurushima, Kosuke; Mori, Shigeo

2016-01-01

In order to understand the ferroelectric and ferroelastic phases in Ba1-xSrxAl2O4 for 0.7 ≤ x ≤ 1.0, we have investigated the crystal structures and their associated microstructures of the ferroelectric and ferroelastic phases mainly by transmission electron microscopy (TEM) and scanning transmission electron microscopy-high-angle angular dark-field (STEM-HAADF) experiments, combined with powder X-ray diffraction experiments. Electron diffraction experiments showed that the ferroelectric and ferroelastic phases of Ba1-xSrxAl2O4 for 0.7 ≤ x ≤ 1.0 should be characterized as a modulated structure with the modulation vector of \\boldsymbol{{q}} = 0,1/2,0, whose space group should be monoclinic P21. High-resolution TEM experiments revealed that the microstructures in the monoclinic phase can be characterized as twin structures and nanometer-sized planar defects due to the monoclinic structure with the modulated structures, which are responsible for anomalous elastic behaviors and mechanoelectro-optical properties. In addition, subatomic-resolution STEM-HAADF images clearly indicated that the displacement of Al3+ ions involved in the AlO4 tetrahedra should play a crucial role in the formation of the modulated structures and twin structures.

Cloning, purification, crystallization and preliminary X-ray studies of a carbohydrate-binding module from family 64 (StX).

PubMed

Campos, Bruna Medeia; Liberato, Marcelo Vizona; Polikarpov, Igor; Zeri, Ana Carolina de Mattos; Squina, Fabio Marcio

2015-03-01

In recent years, biofuels have attracted great interest as a source of renewable energy owing to the growing global demand for energy, the dependence on fossil fuels, limited natural resources and environmental pollution. However, the cost-effective production of biofuels from plant biomass is still a challenge. In this context, the study of carbohydrate-binding modules (CBMs), which are involved in guiding the catalytic domains of glycoside hydrolases to polysaccharides, is crucial for enzyme development. Aiming at the structural and functional characterization of novel CBMs involved in plant polysaccharide deconstruction, an analysis of the CAZy database was performed and CBM family 64 was chosen owing to its capacity to bind with high specificity to microcrystalline cellulose and to the fact that is found in thermophilic microorganisms. In this communication, the CBM-encoding module named StX was expressed, purified and crystallized, and X-ray diffraction data were collected from native and derivatized crystals to 1.8 and 2.0 Å resolution, respectively. The crystals, which were obtained by the hanging-drop vapour-diffusion method, belonged to space group P3121, with unit-cell parameters a = b = 43.42, c = 100.96 Å for the native form. The phases were found using the single-wavelength anomalous diffraction method.

Crystallization and preliminary X-ray analysis of the ergothioneine-biosynthetic methyltransferase EgtD

PubMed Central

Vit, Allegra; Misson, Laëtitia; Blankenfeldt, Wulf; Seebeck, Florian Peter

2014-01-01

Ergothioneine is an amino-acid betaine derivative of histidine that was discovered more than one century ago. Despite significant research pointing to a function in oxidative stress defence, the exact mechanisms of action of ergothioneine remain elusive. Although both humans and bacterial pathogens such as Mycobacterium tuberculosis seem to depend on ergothioneine, humans are devoid of the corresponding biosynthetic enzymes. Therefore, its biosyn­thesis may emerge as potential drug target in the development of novel therapeutics against tuberculosis. The recent identification of ergothioneine-biosynthetic genes in M. smegmatis enables a more systematic study of its biology. The pathway is initiated by EgtD, a SAM-dependent methyltransferase that catalyzes a trimethylation reaction of histidine to give N(α),N(α),N(α)-trimethylhistidine. Here, the recombinant production, purification and crystallization of EgtD are reported. Crystals of native EgtD diffracted to 2.35 Å resolution at a synchrotron beamline, whereas crystals of seleno-l-methionine-labelled protein diffracted to 1.75 Å resolution and produced a significant anomalous signal to 2.77 Å resolution at the K edge. All of the crystals belonged to space group P212121, with two EgtD monomers in the asymmetric unit. PMID:24817736

Perturbed Lepton-Specific Two-Higgs-Doublet Model Facing Experimental Hints for Physics beyond the Standard Model.

PubMed

Crivellin, Andreas; Heeck, Julian; Stoffer, Peter

2016-02-26

BABAR, Belle, and LHCb Collaborations report evidence for new physics in B→Dτν and B→D^{*}τν of approximately 3.8σ. There is also the long lasting discrepancy of about 3σ in the anomalous magnetic moment of the muon, and the branching ratio for τ→μνν is 1.8σ (2.4σ) above the standard model expectation using the HFAG (PDG) values. Furthermore, CMS Collaboration finds hints for a nonzero decay rate of h→μτ. Interestingly, all these observations can be explained by introducing new scalars. In this Letter we consider these processes within a lepton-specific two-Higgs doublet model (i.e., of type X) with additional nonstandard Yukawa couplings. It is found that one can accommodate τ→μνν with modified Higgs-τ couplings. The anomalous magnetic moment of the muon can be explained if the additional neutral CP-even Higgs boson H is light (below 100 GeV). Also R(D) and R(D^{*}) can be easily explained by additional t-c-Higgs couplings. Combining these t-c couplings with a light H the decay rate for t→Hc can be in a testable range for the LHC. Effects in h→μτ are also possible, but in this case a simultaneous explanation of the anomalous magnetic moment of the muon is difficult due to the unavoidable τ→μγ decay.

Adaptive Gaussian mixture models for pre-screening in GPR data

NASA Astrophysics Data System (ADS)

Torrione, Peter; Morton, Kenneth, Jr.; Besaw, Lance E.

2011-06-01

Due to the large amount of data generated by vehicle-mounted ground penetrating radar (GPR) antennae arrays, advanced feature extraction and classification can only be performed on a small subset of data during real-time operation. As a result, most GPR based landmine detection systems implement "pre-screening" algorithms to processes all of the data generated by the antennae array and identify locations with anomalous signatures for more advanced processing. These pre-screening algorithms must be computationally efficient and obtain high probability of detection, but can permit a false alarm rate which might be higher than the total system requirements. Many approaches to prescreening have previously been proposed, including linear prediction coefficients, the LMS algorithm, and CFAR-based approaches. Similar pre-screening techniques have also been developed in the field of video processing to identify anomalous behavior or anomalous objects. One such algorithm, an online k-means approximation to an adaptive Gaussian mixture model (GMM), is particularly well-suited to application for pre-screening in GPR data due to its computational efficiency, non-linear nature, and relevance of the logic underlying the algorithm to GPR processing. In this work we explore the application of an adaptive GMM-based approach for anomaly detection from the video processing literature to pre-screening in GPR data. Results with the ARA Nemesis landmine detection system demonstrate significant pre-screening performance improvements compared to alternative approaches, and indicate that the proposed algorithm is a complimentary technique to existing methods.

Turbulent compressible fluid: Renormalization group analysis, scaling regimes, and anomalous scaling of advected scalar fields

NASA Astrophysics Data System (ADS)

Antonov, N. V.; Gulitskiy, N. M.; Kostenko, M. M.; Lučivjanský, T.

2017-03-01

We study a model of fully developed turbulence of a compressible fluid, based on the stochastic Navier-Stokes equation, by means of the field-theoretic renormalization group. In this approach, scaling properties are related to the fixed points of the renormalization group equations. Previous analysis of this model near the real-world space dimension 3 identified a scaling regime [N. V. Antonov et al., Theor. Math. Phys. 110, 305 (1997), 10.1007/BF02630456]. The aim of the present paper is to explore the existence of additional regimes, which could not be found using the direct perturbative approach of the previous work, and to analyze the crossover between different regimes. It seems possible to determine them near the special value of space dimension 4 in the framework of double y and ɛ expansion, where y is the exponent associated with the random force and ɛ =4 -d is the deviation from the space dimension 4. Our calculations show that there exists an additional fixed point that governs scaling behavior. Turbulent advection of a passive scalar (density) field by this velocity ensemble is considered as well. We demonstrate that various correlation functions of the scalar field exhibit anomalous scaling behavior in the inertial-convective range. The corresponding anomalous exponents, identified as scaling dimensions of certain composite fields, can be systematically calculated as a series in y and ɛ . All calculations are performed in the leading one-loop approximation.

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.

Detection of Biomass in New York City Aerosols: Light Scattering and Optical Fluorescence Techniques

NASA Astrophysics Data System (ADS)

Niebauer, M.; Alimova, A.; Katz, A.; Xu, M.; Rudolph, E.; Steiner, J.; Alfano, R. R.

2005-12-01

Optical spectroscopy is an ideal method for detecting bacteria and spores in real time. Optical fluorescence spectroscopy examination of New York City aerosols is used to quantify the mass of bacteria spores present in air masses collected at 14 liters/minute onto silica fiber filters, and on silica fiber ribbons using an Environmental Beta Attenuation Monitor manufactured by MetOne Instruments configured for the PM2.5 fraction. Dipicolinic acid (DPA), a molecule found primarily in bacterial spores, is the most characteristic component of spores in trial experiments on over 200 collected aerosol samples. DPA is extracted from the spores using a heat bath and chelated with Terbium. The DPA:Tb is detected by measuring its characteristic fluorescence with emission bands at 490, 545 and 585 nm for 270 nm excitation. Light scattering also measures the size distribution for a number of a variety of bacteria - Bacillus subtilis (rod shaped), Staphylococcus aureus (spherical) and Pseudomonas aeruginosa (short rods) establishing that optical techniques satisfactorily distinguish populations based on their variable morphology. Size and morphology are obtained by applying a variation of the Gaussian Ray Approximation theory of anomalous diffraction theory to an analysis of the transmission spectra in the range of 0.4 to 1.0 microns. In test experiments, the refractive index of the inner spore core of Bacillus subtilis decreases from 1.51 to 1.39 while the spore radius enlarges from 0.38 to 0.6 micrometers. Optical determinations are verified by oil-immersion techniques and by scanning electron microscope measurements. Characterization of spores, germinating spore materials, and bacteria is considered vital to tracing bacteria in the environment, for the development of life-detection systems for planetary exploration, monitoring pathogens in environmental systems, and for the preparation of anti-terrorism strategies.

Statistical Limits to Super Resolution

NASA Astrophysics Data System (ADS)

Lucy, L. B.

1992-08-01

The limits imposed by photon statistics on the degree to which Rayleigh's resolution limit for diffraction-limited images can be surpassed by applying image restoration techniques are investigated. An approximate statistical theory is given for the number of detected photons required in the image of an unresolved pair of equal point sources in order that its information content allows in principle resolution by restoration. This theory is confirmed by numerical restoration experiments on synthetic images, and quantitative limits are presented for restoration of diffraction-limited images formed by slit and circular apertures.

Giant enhancement and anomalous thermal hysteresis of saturation moment in magnetic nanoparticles embedded in multiwalled carbon nanotubes.

PubMed

Zhao, Guo-meng; Wang, Jun; Ren, Yang; Beeli, Pieder

2013-06-12

We report high-energy synchrotron X-ray diffraction spectrum and high-temperature magnetic data for multiwalled carbon nanotubes (MWCNTs) embedded with Fe and Fe3O4 nanoparticles. We unambiguously show that the saturation moments of the embedded Fe and Fe3O4 nanoparticles are enhanced by a factor of about 3.0 compared with what would be expected if they would be unembedded. More intriguingly the enhanced moments were completely lost when the sample was heated up to 1120 K, and the lost moments were completely recovered through two more thermal cycles below 1020 K. These novel results cannot be explained by the magnetism of the Fe and Fe3O4 impurity phases, the magnetic proximity effect between magnetic nanoparticles and carbon, and the ballistic transport of MWCNTs.

Formation of collapsed tetragonal phase in EuCo₂As₂ under high pressure.

PubMed

Bishop, Matthew; Uhoya, Walter; Tsoi, Georgiy; Vohra, Yogesh K; Sefat, Athena S; Sales, Brian C

2010-10-27

The structural properties of EuCo₂As₂ have been studied up to 35 GPa, through the use of x-ray diffraction in a diamond anvil cell at a synchrotron source. At ambient conditions, EuCo₂As₂ ) (I4/mmm) has a tetragonal lattice structure with a bulk modulus of 48 ± 4 GPa. With the application of pressure, the a axis exhibits negative compressibility with a concurrent sharp decrease in c-axis length. The anomalous compressibility of the a axis continues until 4.7 GPa, at which point the structure undergoes a second-order phase transition to a collapsed tetragonal (CT) state with a bulk modulus of 111 ± 2 GPa. We found a strong correlation between the ambient pressure volume of 122 parents of superconductors and the corresponding tetragonal to collapsed tetragonal phase transition pressures.

Manipulation of acoustic wavefront by gradient metasurface based on Helmholtz Resonators.

PubMed

Lan, Jun; Li, Yifeng; Xu, Yue; Liu, Xiaozhou

2017-09-06

We designed a gradient acoustic metasurface to manipulate acoustic wavefront freely. The broad bandwidth and high efficiency transmission are achieved by the acoustic metasurface which is constructed with a series of unit cells to provide desired discrete acoustic velocity distribution. Each unit cell is composed of a decorated metal plate with four periodically arrayed Helmholtz resonators (HRs) and a single slit. The design employs a gradient velocity to redirect refracted wave and the impedance matching between the metasurface and the background medium can be realized by adjusting the slit width of unit cell. The theoretical and numerical results show that some excellent wavefront manipulations are demonstrated by anomalous refraction, non-diffracting Bessel beam, sub-wavelength flat focusing, and effective tunable acoustic negative refraction. Our designed structure may offer potential applications for the imaging system, beam steering and acoustic lens.

High resolution in-beam γ-ray spectroscopy

NASA Astrophysics Data System (ADS)

Kern, J.; Dousse, J.-Cl.; Gasser, M.; Perny, B.; Rhême, Ch.

1985-01-01

An in-beam curved crystal facility has been installed at the SIN variable energy cyclotron. Using the (110) planes of a 3.0 mm thick quartz lamina bent at 3.15 m, diffraction peaks typically 6 arcsec wide (FWHM) are obtained. The energy resolution is thus, for instance, 110 eV at 170 keV in 3rd order. Due to a sophisticated detector system and heavy shielding, the sensitivity of the instrument is quite good. The facility proves quite useful in (p,xnγ) reaction studies whenever the γ-ray spectrum is very complex, e.g. in the study of odd-odd deformed nuclei. Complicated multiplets appearing in the 176Yb(p,3nγ)174Lu spectrum could be successfully resolved. From the results we derive that the g-factors of the 142 d, Jπ=6- isomer, take anomalous values.

Local structure of In0.5Ga0.5As from joint high-resolution and differential pair distribution function analysis

NASA Astrophysics Data System (ADS)

Petkov, V.; Jeong, I.-K.; Mohiuddin-Jacobs, F.; Proffen, Th.; Billinge, S. J. L.; Dmowski, W.

2000-07-01

High resolution total and indium differential atomic pair distribution functions (PDFs) for In0.5Ga0.5As alloys have been obtained by high energy and anomalous x-ray diffraction experiments, respectively. The first peak in the total PDF is resolved as a doublet due to the presence of two distinct bond lengths, In-As and Ga-As. The In differential PDF, which involves only atomic pairs containing In, yields chemical specific information and helps ease the structure data interpretation. Both PDFs have been fit with structure models and the way in that the underlying cubic zinc-blende lattice of In0.5Ga0.5As semiconductor alloy distorts locally to accommodate the distinct In-As and Ga-As bond lengths present has been quantified.

Anomalous double-stripe charge ordering in β -NaFe2O3 with double triangular layers consisting of almost perfect regular Fe4 tetrahedra

NASA Astrophysics Data System (ADS)

Kobayashi, Shintaro; Ueda, Hiroaki; Michioka, Chishiro; Yoshimura, Kazuyoshi; Nakamura, Shin; Katsufuji, Takuro; Sawa, Hiroshi

2018-05-01

The physical properties of the mixed-valent iron oxide β -NaFe2O3 were investigated by means of synchrotron radiation x-ray diffraction, magnetization, electrical resistivity, differential scanning calorimetry, 23Na NMR, and 57FeM o ̈ssbauer measurements. This compound has double triangular layers consisting of almost perfect regular Fe4 tetrahedra, which suggests geometrical frustration. We found that this compound exhibits an electrostatically unstable double-stripe-type charge ordering, which is stabilized by the cooperative compression of Fe3 +O6 octahedra, owing to a valence change and Fe2 +O6 octahedra due to Jahn-Teller distortion. Our results indicate the importance of electron-phonon coupling for charge ordering in the region of strong charge frustration.

Hidden negative linear compressibility in lithium l-tartrate.

PubMed

Yeung, Hamish H-M; Kilmurray, Rebecca; Hobday, Claire L; McKellar, Scott C; Cheetham, Anthony K; Allan, David R; Moggach, Stephen A

2017-02-01

By decoupling the mechanical behaviour of building units for the first time in a wine-rack framework containing two different strut types, we show that lithium l-tartrate exhibits NLC with a maximum value, K max = -21 TPa -1 , and an overall NLC capacity, χ NLC = 5.1%, that are comparable to the most exceptional materials to date. Furthermore, the contributions from molecular strut compression and angle opening interplay to give rise to so-called "hidden" negative linear compressibility, in which NLC is absent at ambient pressure, switched on at 2 GPa and sustained up to the limit of our experiment, 5.5 GPa. Analysis of the changes in crystal structure using variable-pressure synchrotron X-ray diffraction reveals new chemical and geometrical design rules to assist the discovery of other materials with exciting hidden anomalous mechanical properties.

SAD phasing of a structure based on cocrystallized iodides using an in-house Cu Kalpha X-ray source: effects of data redundancy and completeness on structure solution.

PubMed

Yogavel, Manickam; Gill, Jasmita; Mishra, Prakash Chandra; Sharma, Amit

2007-08-01

Superoxide dismutase (SOD) from Potentilla atrosanguinea (Wall. ex. Lehm.) was crystallized using 20% PEG 3350 and 0.2 M ammonium iodide and diffraction data were collected to 2.36 A resolution using an in-house Cu Kalpha X-ray source. Analyses show that data with a redundancy of 3.2 were sufficient to determine the structure by the SAD technique using the iodine anomalous signal. This redundancy is lower than that in previous cases in which protein structures were determined using iodines for phasing and in-house copper X-ray sources. Cocrystallization of proteins with halide salts such as ammonium iodide in combination with copper-anode X-ray radiation can therefore serve as a powerful and easy avenue for structure solution.

Space Station Control Moment Gyroscope Lessons Learned

NASA Technical Reports Server (NTRS)

Gurrisi, Charles; Seidel, Raymond; Dickerson, Scott; Didziulis, Stephen; Frantz, Peter; Ferguson, Kevin

2010-01-01

Four 4760 Nms (3510 ft-lbf-s) Double Gimbal Control Moment Gyroscopes (DGCMG) with unlimited gimbal freedom about each axis were adopted by the International Space Station (ISS) Program as the non-propulsive solution for continuous attitude control. These CMGs with a life expectancy of approximately 10 years contain a flywheel spinning at 691 rad/s (6600 rpm) and can produce an output torque of 258 Nm (190 ft-lbf)1. One CMG unexpectedly failed after approximately 1.3 years and one developed anomalous behavior after approximately six years. Both units were returned to earth for failure investigation. This paper describes the Space Station Double Gimbal Control Moment Gyroscope design, on-orbit telemetry signatures and a summary of the results of both failure investigations. The lessons learned from these combined sources have lead to improvements in the design that will provide CMGs with greater reliability to assure the success of the Space Station. These lessons learned and design improvements are not only applicable to CMGs but can be applied to spacecraft mechanisms in general.

High-resolution electron microscope

NASA Technical Reports Server (NTRS)

Nathan, R.

1977-01-01

Employing scanning transmission electron microscope as interferometer, relative phases of diffraction maximums can be determined by analysis of dark field images. Synthetic aperture technique and Fourier-transform computer processing of amplitude and phase information provide high resolution images at approximately one angstrom.

Nucleation-controlled microstructures and anomalous eutectic formation in undercooled Co-Sn and Ni-Si eutectic melts

NASA Astrophysics Data System (ADS)

Li, Mingjun; Kuribayashi, Kazuhiko

2003-12-01

Co-20.5 at. pct Sn and Ni-21.4 at. pct Si eutectic alloys have been levitated and undercooled in an electromagnetic levitator (EML) and then solidified spontaneously at different undercoolings. The original surface and cross-sectional morphologies of these solidified samples consist of separate eutectic colonies regardless of melt undercooling, indicating that microstructures in the free solidification of the eutectic systems are nucleation controlled. Regular lamellae always grow from the periphery of an independent anomalous eutectic grain in each eutectic colony. This typical morphology shows that the basic unit should be a single eutectic colony, when discussing the solidification behavior. Special emphasis is focused on the anomalous eutectic formation after a significant difference in linear kinetic coefficients is recognized for terminal eutectic phases, in particular when a eutectic reaction contains a nonfaceted disordered solid solution and a faceted ordered intermetallic compound as the terminal eutectic phases. It is this remarkable difference in the linear kinetic coefficients that leads to a pronounced difference in kinetic undercoolings. The sluggish kinetics in the interface atomic attachment of the intermetallic compound originates the occurrence of the decoupled growth of two eutectic phases. Hence, the current eutectic models are modified to incorporate kinetic undercooling, in order to account for the competitive growth behavior of eutectic phases in a single eutectic colony. The critical condition for generating the decoupled growth of eutectic phases is proposed. Further analysis reveals that a dimensionless critical undercooling may be appropriate to show the tendency for the anomalous eutectic-forming ability when considering the difference in linear kinetic coefficients of terminal eutectic phases. This qualitative criterion, albeit crude with several approximations and assumptions, can elucidate most of the published experimental results with the correct order of magnitude. Solidification modes in some eutectic alloys are predicted on the basis of the present criterion. Future work that may result in some probable errors is briefly directed to improve the model.

Towards an exact relativistic theory of Earth's geoid undulation

NASA Astrophysics Data System (ADS)

Kopeikin, Sergei M.; Mazurova, Elena M.; Karpik, Alexander P.

2015-08-01

The present paper extends the Newtonian concept of the geoid in classic geodesy towards the realm of general relativity by utilizing the covariant geometric methods of the perturbation theory of curved manifolds. It yields a covariant definition of the anomalous (disturbing) gravity potential and formulates differential equation for it in the form of a covariant Laplace equation. The paper also derives the Bruns equation for calculation of geoid's height with full account for relativistic effects beyond the Newtonian approximation. A brief discussion of the relativistic Bruns formula is provided.

A versatile diffractive maskless lithography for single-shot and serial microfabrication.

PubMed

Jenness, Nathan J; Hill, Ryan T; Hucknall, Angus; Chilkoti, Ashutosh; Clark, Robert L

2010-05-24

We demonstrate a diffractive maskless lithographic system that is capable of rapidly performing both serial and single-shot micropatterning. Utilizing the diffractive properties of phase holograms displayed on a spatial light modulator, arbitrary intensity distributions were produced to form two and three dimensional micropatterns/structures in a variety of substrates. A straightforward graphical user interface was implemented to allow users to load templates and change patterning modes within the span of a few minutes. A minimum resolution of approximately 700 nm is demonstrated for both patterning modes, which compares favorably to the 232 nm resolution limit predicted by the Rayleigh criterion. The presented method is rapid and adaptable, allowing for the parallel fabrication of microstructures in photoresist as well as the fabrication of protein microstructures that retain functional activity.

X-ray diffraction study of the caged magnetic compound DyFe 2 Zn 20 at low temperatures

NASA Astrophysics Data System (ADS)

Ohashi, M.; Ohashi, K.; Sawabu, M.; Miyagawa, M.; Maeta, K.; Isikawa, Y.

2018-05-01

We have carried out high-angle X-ray powder diffraction measurements of the caged magnetic compound DyFe2Zn20 at low temperature between 14 and 300 K. Even though a strong magnetic anisotropy exists in the magnetization and magnetic susceptibility due to strong exchange interaction between Fe and Dy, almost all X-ray powder diffraction peaks correspond to Bragg reflections of the cubic structural models not only at room temperature paramagnetic state but also at low temperature magnetic ordering state. The Debye temperature is obtained to be 227 K from the results of the volumetric thermal expansion coefficient, which is approximately coincident with that of CeRu2Zn20 (245 K) and that of pure Zn metal (235 K).

Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal.

PubMed

Terwilliger, Thomas C; Bunkóczi, Gábor; Hung, Li Wei; Zwart, Peter H; Smith, Janet L; Akey, David L; Adams, Paul D

2016-03-01

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment are described. A simple theoretical framework [Terwilliger et al. (2016), Acta Cryst. D72, 346-358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix.plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix.scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.

Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

DOE PAGES

Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; ...

2016-03-01

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, we describe algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment. A simple theoretical framework [Terwilliger et al.(2016),Acta Cryst.D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. Thephenix.plan_sad_experimenttool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimatemore » the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. Thephenix.scale_and_mergetool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and thephenix.anomalous_signaltool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.« less

Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

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

Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, we describe algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment. A simple theoretical framework [Terwilliger et al.(2016),Acta Cryst.D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. Thephenix.plan_sad_experimenttool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimatemore » the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. Thephenix.scale_and_mergetool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and thephenix.anomalous_signaltool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.« less

Anomalous transport in turbulent plasmas and continuous time random walks

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

Balescu, R.

1995-05-01

The possibility of a model of anomalous transport problems in a turbulent plasma by a purely stochastic process is investigated. The theory of continuous time random walks (CTRW`s) is briefly reviewed. It is shown that a particular class, called the standard long tail CTRW`s is of special interest for the description of subdiffusive transport. Its evolution is described by a non-Markovian diffusion equation that is constructed in such a way as to yield exact values for all the moments of the density profile. The concept of a CTRW model is compared to an exact solution of a simple test problem:more » transport of charged particles in a fluctuating magnetic field in the limit of infinite perpendicular correlation length. Although the well-known behavior of the mean square displacement proportional to {ital t}{sup 1/2} is easily recovered, the exact density profile cannot be modeled by a CTRW. However, the quasilinear approximation of the kinetic equation has the form of a non-Markovian diffusion equation and can thus be generated by a CTRW.« less

Iridium and trace element measurements from the Cretaceous-Tertiary boundary, site 752, Broken Ridge, Indian Ocean

NASA Technical Reports Server (NTRS)

Schuraytz, B. C.; O'Connell, S.; Sharpton, V. L.

1991-01-01

Fourteen samples spanning a 2.5 m interval that includes the Cretaceous-Tertiary (K/T) boundary from Hole 752B near the crest of Broken Ridge in the eastern Indian Ocean were studied in order to search for anomalous enrichments of iridium (Ir) and shock-metamorphosed quartz grains. No allogenic quartz grains larger than 10 microns were observed, hence the presence of quartz containing diagnostic evidence of shock-metamorphism could not be confirmed. Two Ir anomalies of 2.2 +/- 0.6 and 2.0 +/- 0.4 parts per billion (ppb) were measured in samples of dark green ash-bearing chalk at depths of 357.93 and 358.80 m below seafloor, respectively. These samples containing anomalous enrichments of Ir were taken from approximately 82 cm above and 5 cm below the extinction level of Globotruncanids. Our results are consistent with those of Michel et al., who observe elevated concentrations of Ir at these depths in addition to a larger Ir anomaly associated with the extinction level of Globotruncanids.

Anomalous Diffusion of Water in Lamellar Membranes Formed by Pluronic Polymers

NASA Astrophysics Data System (ADS)

Zhang, Zhe; Ohl, Michael; Han, Youngkyu; Smith, Gregory; Do, Changwoo; Biology; Soft-Matter Division, Oak Ridge National Laboratory Team; Julich CenterNeutron Science Team

Water diffusion is playing an important role in polymer systems. We calculated the water diffusion coefficient at different layers along z-direction which is perpendicular to the lamellar membrane formed by Pluronic block copolymers (L62: (EO6-PO34-EO6)) with the molecular dynamics simulation trajectories. Water molecules at bulk layers are following the normal diffusion, while that at hydration layers formed by polyethylene oxide (PEO) and hydrophobic layers formed by polypropylene oxide (PPO) are following anomalous diffusion. We find that although the subdiffusive regimes at PEO layers and PPO layers are the same, which is the fractional Brownian motion, however, the dynamics are different, i.e. diffusion at the PEO layers is much faster than that at the PPO layers, and meanwhile it exhibits a normal diffusive approximation within a short time period which is governed by the localized free self-diffusion, but becomes subdiffusive after t >8 ps, which is governed by the viscoelastic medium. The Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; and Zhe Zhang gratefully acknowledges financial support from Julich Center for Neutron Science.

Turbulent resistivity, diffusion and heating

NASA Technical Reports Server (NTRS)

Fried, B. D.; Kennel, C. F.; Mackenzie, K.; Coroniti, F. V.; Kindel, J. M.; Stenzel, R.; Taylor, R. J.; White, R.; Wong, A. Y.; Bernstein, W.

1971-01-01

Experimental and theoretical studies are reported on ion acoustic and ion cyclotron turbulence and their roles in anomalous resistivity, viscosity, diffusion and heating and in the structure of collisionless electrostatic shocks. Resistance due to ion acoustic turbulence has been observed in experiments with a streaming cesium plasma in which electron current, potential rise due to turbulent resistivity, spectrum of unstable ion acoustic waves, and associated electron heating were all measured directly. Kinetic theory calculations for an expanding, unstable plasma, give results in agreement with the experiment. In a strong magnetic field, with T sub e/T sub i approximately 1 and current densities typical for present Tokomaks, the plasma is stable to ion acoustic but unstable to current driven electrostatic ion cyclotron waves. Relevant characteristics of these waves are calculated and it is shown that for ion, beta greater than m sub e/m sub i, the electromagnetic ion cyclotron wave has a lower instability threshold than the electrostatic one. However, when ion acoustic turbulence is present experiments with double plasma devices show rapid anomalous heating of an ion beam streaming through a plasma.

Novel behaviors of anomalous Hall effect in TbFeCo ferrimagnetic thin films

NASA Astrophysics Data System (ADS)

Ando, Ryo; Komine, Takashi; Sato, Shiori; Kaneta, Shingo; Hara, Yoshiaki

2018-05-01

We investigate the temperature dependence and the thickness dependence of anomalous Hall effect (AHE) of TbFeCo ultra-thin films under high magnetic field. The sign change on temperature dependence of AHE in 20nm-thick TbFeCo film with rare-earth (RE) rich composition was observed. The AHE sign at low temperature is negative while it gradually becomes positive as the temperature increases. Moreover, the AHE sign for 5nm-thick TbFeCo film remains positive while that for 50nm-thick TbFeCo film remains negative at temperature in the range from 5 K to 400 K. The similar thickness dependence of AHE in TM-rich samples was also observed. From the mean-field approximation, the sign change temperature in AHE is related to the compensation temperature and the existence of interfacial region, which has the TM-rich composition and the weak anisotropy. Therefore, We clarified that the novel behavior of AHE sign changes in TbFeCo thin films with different thickness can be explained by the interfacial layer with weak anisotropy and two phase model.

Safety and Clinical Outcome of the Delivery of Radiofrequency Nerve Ablation Therapy in a Renal Artery of Unusual Anatomy.

PubMed

de Leon-Martinez, Enrique Ponce; Garza, Javier A; Azpiri-Lopez, Jose R; Dillon, Krista N; Salazar, Leonel Olivas; Canepa-Campos, Francisco; Rousselle, Serge D; Tellez, Armando

2015-12-01

Catheter-based renal sympathetic denervation is an emerging therapy for resistant hypertension (RHTN) patients, resulting in a significant blood pressure reduction. The presence of accessory renal arteries and anomalous branching patterns are reported in approximately 20-27 % of patients. However, accessory renal arteries, when smaller than 4 mm in diameter, they are out of the inclusion criteria for renal denervation therapy. For this reason patients with evidence of accessory renal arteries have been excluded in previous clinical trials. Recent data suggest that accessory renal arteries may play an important role in non-response therapy when they do not receive renal denervation treatment. In this report, we present the outcome of a patient with resistant hypertension and an anomalous right renal artery, having undergone denervation of both principal and accessory renal arteries. The renal ablation by radiofrequency energy of a distant accessory renal artery resulted in a safe procedure with no clinical complications. Consistent with literature the RDN of all, main and accessory renal arteries, was effective in decreasing patient blood pressure while decreasing the need for antihypertensive medication.

Quasiparticle Lifetime Broadening in Resonant X-ray Scattering of NH4NO3.

PubMed

Vinson, John; Jach, Terrence; Müller, Matthias; Unterumsberger, Rainer; Beckhoff, Burkhard

2016-07-15

It has been previously shown that two effects cause dramatic changes in the x-ray absorption and emission spectra from the N K edge of the insulating crystal ammonium nitrate. First, vibrational disorder causes major changes in the absorption spectrum, originating not only from the thermal population of phonons, but, significantly, from zero-point motion as well. Second, the anomalously large broadening ( ~ 4 eV) of the emission originating from nitrate σ states is due to unusually short lifetimes of quasiparticles in an otherwise extremely narrow band. In this work we investigate the coupling of these effects to core and valence excitons that are created as the initial x-ray excitation energy is progressively reduced toward the N edge. Using a GW /Bethe-Salpeter approach, we show the extent to which this anomalous broadening is captured by the GW approximation. The data and calculations demonstrate the importance that the complex self-energies (finite lifetimes) of valence bands have on the interpretation of emission spectra. We produce a scheme to explain why extreme lifetimes should appear in σ states of other similar compounds.

Purification, crystallization and preliminary X-ray analysis of Enterococcus faecium aminoglycoside-2′′-phosphotransferase-Ib [APH(2′′)-Ib

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

Walanj, Rupa; Young, Paul; Baker, Heather M.

2005-04-01

APH(2′′)-Ib is an enzyme responsible for high-level gentamicin resistance in E. faecium isolates. Native crystals of this enzyme have been prepared and preliminary X-ray diffraction experiments have been undertaken. Bacterial resistance to the aminoglycoside antibiotics is primarily the result of deactivation of the drugs. Three families of enzymes are responsible for this activity, with one such family being the aminoglycoside phosphotransferases (APHs). The gene encoding one of these enzymes, APH(2′′)-Ib, has been cloned and the protein (comprising 299 amino-acid residues) expressed in Escherichia coli, purified and crystallized in the presence of 16%(w/v) PEG 3350 and gentamicin. The crystals belong tomore » the monoclinic space group P2{sub 1}, with approximate unit-cell parameters a = 79.7, b = 58.8, c = 81.4 Å, β = 98.4°, and preliminary X-ray diffraction analysis is consistent with the presence of two molecules in the asymmetric unit. Synchrotron diffraction data to approximately 2.65 Å resolution were collected from a native APH(2′′)-Ib crystal at beamline BL9-2 at SSRL (Stanford, CA, USA). Selenium-substituted crystals have also been produced and structure determination is proceeding.« less

Near-field limitations of Fresnel-regime coherent diffraction imaging

DOE PAGES

Pound, Benjamin A.; Barber, John L.; Nguyen, Kimberly; ...

2017-08-04

Coherent diffraction imaging (CDI) is a rapidly developing form of imaging that offers the potential of wavelength-limited resolution without image-forming lenses. In CDI, the intensity of the diffraction pattern is measured directly by the detector, and various iterative phase retrieval algorithms are used to “invert” the diffraction pattern and reconstruct a high-resolution image of the sample. But, there are certain requirements in CDI that must be met to reconstruct the object. Although most experiments are conducted in the “far-field”—or Fraunhofer—regime where the requirements are not as stringent, some experiments must be conducted in the “near field” where Fresnel diffraction mustmore » be considered. According to the derivation of Fresnel diffraction, successful reconstructions can only be obtained when the small-angle number, a derived quantity, is much less than one. We show, however, that it is not actually necessary to fulfill the small-angle condition. The Fresnel kernel well approximates the exact kernel in regions where the phase oscillates slowly, and in regions of fast oscillations, indicated by large A n , the error between kernels should be negligible due to stationary-phase arguments. Finally we verify, by experiment, this conclusion with a helium neon laser setup and show that it should hold at x-ray wavelengths as well.« less

Near-field limitations of Fresnel-regime coherent diffraction imaging

NASA Astrophysics Data System (ADS)

Pound, Benjamin A.; Barber, John L.; Nguyen, Kimberly; Tyson, Matthew C.; Sandberg, Richard L.

2017-08-01

Coherent diffraction imaging (CDI) is a rapidly developing form of imaging that offers the potential of wavelength-limited resolution without image-forming lenses. In CDI, the intensity of the diffraction pattern is measured directly by the detector, and various iterative phase retrieval algorithms are used to "invert" the diffraction pattern and reconstruct a high-resolution image of the sample. However, there are certain requirements in CDI that must be met to reconstruct the object. Although most experiments are conducted in the "far-field"—or Fraunhofer—regime where the requirements are not as stringent, some experiments must be conducted in the "near field" where Fresnel diffraction must be considered. According to the derivation of Fresnel diffraction, successful reconstructions can only be obtained when the small-angle number, a derived quantity, is much less than one. We show, however, that it is not actually necessary to fulfill the small-angle condition. The Fresnel kernel well approximates the exact kernel in regions where the phase oscillates slowly, and in regions of fast oscillations, indicated by large A n , the error between kernels should be negligible due to stationary-phase arguments. We experimentally verify this conclusion with a helium neon laser setup and show that it should hold at x-ray wavelengths as well.

Crystal-Site-Selective Spectrum of Fe3BO6 by Synchrotron Mössbauer Diffraction with Pure Nuclear Bragg Scattering

NASA Astrophysics Data System (ADS)

Nakamura, Shin; Mitsui, Takaya; Fujiwara, Kosuke; Ikeda, Naoshi; Kurokuzu, Masayuki; Shimomura, Susumu

2017-08-01

We have succeeded in obtaining the crystal-site-selective spectra of the collinear antiferromagnet Fe3BO6 using a synchrotron Mössbauer diffractometer with pure nuclear Bragg scattering at SPring-8 BL11XU. Well-resolved 300, 500, and 700 reflection spectra, having asymmetric line shapes owing to the higher-order interference effect between the nuclear energy levels, were quantitatively analyzed using a formula based on the dynamical theory of diffraction. Reasonable hyperfine parameters were obtained. The intensity ratio of Fe1 to Fe2 subspectra is in accordance with the nuclear structure factor. However, when the spectrum is measured at the peak position of the rocking curve (very near the Bragg position), the value of the center shift deviates from its intrinsic value. This is also due to the dynamical effect of γ-ray diffraction. To avoid this problem, it is necessary to use diffraction angles near the foot of the rocking curve, approximately 0.02° apart from the peak position.

Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

DOE PAGES

Popp, David; Loh, N. Duane; Zorgati, Habiba; ...

2017-06-02

A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments ( Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determinemore » that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked β-strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual α-synuclein amyloids.« less

Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser

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

Popp, David; Loh, N. Duane; Zorgati, Habiba

A major goal for X-ray free-electron laser (XFEL) based science is to elucidate structures of biological molecules without the need for crystals. Filament systems may provide some of the first single macromolecular structures elucidated by XFEL radiation, since they contain one-dimensional translational symmetry and thereby occupy the diffraction intensity region between the extremes of crystals and single molecules. Here, we demonstrate flow alignment of as few as 100 filaments ( Escherichia coli pili, F-actin, and amyloid fibrils), which when intersected by femtosecond X-ray pulses result in diffraction patterns similar to those obtained from classical fiber diffraction studies. We also determinemore » that F-actin can be flow-aligned to a disorientation of approximately 5 degrees. Using this XFEL-based technique, we determine that gelsolin amyloids are comprised of stacked β-strands running perpendicular to the filament axis, and that a range of order from fibrillar to crystalline is discernable for individual α-synuclein amyloids.« less

An index of anomalous convective instability to detect tornadic and hail storms

NASA Astrophysics Data System (ADS)

Qian, Weihong; Leung, Jeremy Cheuk-Hin; Luo, Weimeng; Du, Jun; Gao, Jidong

2017-12-01

In this article, the synoptic-scale spatial structures for raising tornadic and hail storms are compared by analyzing the total and anomalous variable fields from the troposphere to the stratosphere. 15 cases of tornado outbreaks and 20 cases of hail storms that occurred in the central United States during 1980-2011 were studied. The anomalous temperature-height field shows that a tornadic or hail storm usually occurs at the boundary of anomalous warm and cold air masses horizontally in the troposphere. In one side, an anomalous warm air mass in the mid-low troposphere and an anomalous cold air mass in the stratosphere are vertically separated by a positive center of height anomalies at the upper troposphere. In another side, an opposite vertical pattern shows that an anomalous cold air mass in the mid-low troposphere and an anomalous warm air mass in the stratosphere are separated by a negative center of height anomalies at the upper troposphere. Therefore, two pairs of adjacent anomalous warm/cold centers and one pair of anomalous high/low centers combining together form a major tornadic or hail storm paradigm, which can be physically considered as the storage of anomalous potential energy (APE) to generate severe weather. To quantitatively measure the APE, we define an index of anomalous convective instability (ACI) which is a difference of integrating temperature anomalies based on two vertically opposite anomalous air masses. The APE transformation to anomalous kinetic energy, which reduces horizontal and vertical gradients of temperature anomalies, produces anomalous rising and sinking flows in the lower-layer anomalous warm and cold air mass sides, respectively. The intensity of ACI index for tornadic storm cases is 1.5 times larger than that of hail storm cases in average. Thus, this expression of anomalous variables is better than total variables used in the traditional synoptic chart and the ACI index is better than other indices to detect potential tornadic and hail storms in order to understand the environmental conditions affecting severe weather in analytical and model output datasets.

Crystallization of a Keplerate-type polyoxometalate into a superposed kagome-lattice with huge channels.

PubMed

Saito, Masaki; Ozeki, Tomoji

2012-09-07

Crystal structures of two Sr(2+) salts of the Keplerate-type polyoxometalate, [Mo(VI)(72)Mo(V)(60)O(372)(CH(3)COO)(30)(H(2)O)(72)](42-), have been determined by single crystal X-ray diffraction. One compound exhibits a superposed kagome-lattice with huge channels whose diameters measure approximately 3.0 nm, while the arrangement of the Keplerate anions in the other compound approximates to a distorted cubic close packing.

Low temperature magnetization and anomalous high temperature dielectric behaviour of (1-x) YMnO3/xZnFe2O4 composites

NASA Astrophysics Data System (ADS)

Kumar, Virendra; Gaur, Anurag

2018-04-01

We synthesized YMnO3 and ZnFe2O4 composites, (1-x)YMnO3/x(ZnFe2O4) with x = 0, 0.05, 0.10, and 0.15 by high temperature sintering. X-ray diffraction (XRD) patterns indicate the successful formation of composites. Weak ferromagnetism is manifested below Néel temperature (TN) for pristine YMnO3, according to (M-H) study performed at 10 K. For (1-x)YMnO3/xZnFe2O4 (x = 0.05, 0.10, 0.15) a thin coercivity is observed in all compositions, due to short range magnetic ordering at low temperature after the insertion of ZnFe2O4. For pristine YMnO3 explicit divarication between FC-ZFC curves is observed, with crimps observed in both FC and ZFC curves at 75 K, which is the TN of YMnO3. For 1-x(YMnO3)/x ZnFe2O4 composites (x = 0.05, 0.10, 0.15) crimps are perceived only in ZFC curves at slightly varying values of 39.8, 42.32 and 45.63 K respectively. Anomalous peaks are observed in high temperature dielectric curves above 400 K for 1-x(YMnO3)/xZnFe2O4 (x = 0, 0.05, 0.10, 0.15) composites due to Maxwell-Wagner relaxation effect.

X-Ray Diffraction on Mars: Scientific Discoveries Made by the CheMin Instrument

NASA Technical Reports Server (NTRS)

Rampe, E. B.; Blake, D. F.; Ming, D. W.; Bristow, T. F.

2017-01-01

The Mars Science Laboratory Curiosity landed in Gale crater in August 2012 with the goal to identify and characterize habitable environments on Mars. Curiosity has been studying a series of sedimentary rocks primarily deposited in fluviolacustrine environments approximately 3.5 Ga. Minerals in the rocks and soils on Mars can help place further constraints on these ancient aqueous environments, including pH, salinity, and relative duration of liquid water. The Chemistry and Mineralogy (CheMin) X-ray diffraction and X-ray fluorescence instrument on Curiosity uses a Co X-ray source and charge-coupled device detector in transmission geometry to collect 2D Debye-Scherrer ring patterns of the less than 150 micron size fraction of drilled rock powders or scooped sediments. With an angular range of approximately 2.52deg 20 and a 20 resolution of approximately 0.3deg, mineral abundances can be quantified with a detection limit of approximately 1-2 wt. %. CheMin has returned quantitative mineral abundances from 16 mudstone, sandstone, and aeolian sand samples so far. The mineralogy of these samples is incredibly diverse, suggesting a variety of depositional and diagenetic environments and different source regions for the sediments. Results from CheMin have been essential for reconstructing the geologic history of Gale crater and addressing the question of habitability on ancient Mars.

Partial trisomy of chromosome 22 resulting from a supernumerary marker chromosome 22 in a child with features of cat eye syndrome.

PubMed

Bélien, Valérie; Gérard-Blanluet, Marion; Serero, Stéphane; Le Dû, Nathalie; Baumann, Clarisse; Jacquemont, Marie-Line; Dupont, Céline; Krabchi, Kada; Drunat, Séverine; Elbez, Annie; Janaud, Jean-Claude; Benzacken, Brigitte; Verloes, Alain; Tabet, Anne-Claude; Aboura, Azzedine

2008-07-15

Small supernumerary marker chromosomes are present in about 0.05% of the human population. In approximately 28% of persons with these markers (excluding the approximately 60% derived from one of the acrocentric chromosomes), an abnormal phenotype is observed. We report on a 3-month-old girl with intrauterine growth retardation, craniofacial features, hypotonia, partial coloboma of iris and total anomalous pulmonary venous return. Cytogenetic analysis showed the presence of a supernumerary marker chromosome, identified by fluorescence in situ hybridization as part of chromosome 22, and conferring a proximal partial trisomy 22q22.21, not encompassing the DiGeorge critical region (RP11-154H4 + , TBX1-). This observation adds new information relevant to cat eye syndrome and partial trisomy of 22q. 2008 Wiley-Liss, Inc.

Areas of Weakly Anomalous to Anomalous Surface Temperature in Alamosa and Saguache Counties, Colorado, as Identified from ASTER Thermal Data

DOE Data Explorer

Khalid Hussein

2012-02-01

This "Weakly Anomalous to Anomalous Surface Temperature" dataset differs from the "Anomalous Surface Temperature" dataset for this county (another remotely sensed CIRES product) by showing areas of modeled temperatures between 1o and 2o above the mean, as opposed to the greater than 2o temperatures contained in the "Anomalous Surface Temperature" dataset. Note: 'o' is used in this description to represent lowercase sigma

Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

PubMed Central

Terwilliger, Thomas C.; Bunkóczi, Gábor; Hung, Li-Wei; Zwart, Peter H.; Smith, Janet L.; Akey, David L.; Adams, Paul D.

2016-01-01

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment are described. A simple theoretical framework [Terwilliger et al. (2016 ▸), Acta Cryst. D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix.plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix.scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing. PMID:26960123

Recovery Characteristics of Anomalous Stress-Induced Leakage Current of 5.6 nm Oxide Films

NASA Astrophysics Data System (ADS)

Inatsuka, Takuya; Kumagai, Yuki; Kuroda, Rihito; Teramoto, Akinobu; Sugawa, Shigetoshi; Ohmi, Tadahiro

2012-04-01

Anomalous stress-induced leakage current (SILC), which has a much larger current density than average SILC, causes severe bit error in flash memories. To suppress anomalous SILC, detailed evaluations are strongly required. We evaluate the characteristics of anomalous SILC of 5.6 nm oxide films using a fabricated array test pattern, and recovery characteristics are observed. Some characteristics of typical anomalous cells in the time domain are measured, and the recovery characteristics of average and anomalous SILCs are examined. Some of the anomalous cells have random telegraph signals (RTSs) of gate leakage current, which are characterized as discrete and random switching phenomena. The dependence of RTSs on the applied electric field is investigated, and the recovery tendency of anomalous SILC with and without RTSs are also discussed.

Relationship between the anomalous diffusion and the fractal dimension of the environment

NASA Astrophysics Data System (ADS)

Zhokh, Alexey; Trypolskyi, Andrey; Strizhak, Peter

2018-03-01

In this letter, we provide an experimental study highlighting a relation between the anomalous diffusion and the fractal dimension of the environment using the methanol anomalous transport through the porous solid pellets with various pores geometries and different chemical compositions. The anomalous diffusion exponent was derived from the non-integer order of the time-fractional diffusion equation that describes the methanol anomalous transport through the solid media. The surface fractal dimension was estimated from the nitrogen adsorption isotherms using the Frenkel-Halsey-Hill method. Our study shows that decreasing the fractal dimension leads to increasing the anomalous diffusion exponent, whereas the anomalous diffusion constant is independent on the fractal dimension. We show that the obtained results are in a good agreement with the anomalous diffusion model on a fractal mesh.

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

Koshelev, A. E.

Multiple-band electronic structure and proximity to antiferromagnetic (AF) instability are the key properties of iron-based superconductors. In this paper, we explore the influence of scattering by the AF spin fluctuations on transport of multiple-band metals above the magnetic transition. A salient feature of scattering on the AF fluctuations is that it is strongly enhanced at the Fermi surface locations where the nesting is perfect (“hot spots” or “hot lines”). We review derivation of the collision integral for the Boltzmann equation due to AF-fluctuations scattering. In the paramagnetic state, the enhanced scattering rate near the hot lines leads to anomalous behaviormore » of electronic transport in magnetic field. We explore this behavior by analytically solving the Boltzmann transport equation with approximate transition rates. This approach accounts for return scattering events and is more accurate than the relaxation-time approximation. The magnetic-field dependences are characterized by two very different field scales: the lower scale is set by the hot-spot width and the higher scale is set by the total scattering amplitude. A conventional magnetotransport behavior is limited to magnetic fields below the lower scale. In the wide range in-between these two scales, the longitudinal conductivity has linear dependence on the magnetic field and the Hall conductivity has quadratic dependence. The linear dependence of the diagonal component reflects growth of the Fermi-surface area affected by the hot spots proportional to the magnetic field. Finally, we discuss applicability of this theoretical framework for describing of anomalous magnetotransport properties in different iron pnictides and chalcogenides in the paramagnetic state.« less

Accessing the diffracted wavefield by coherent subtraction

NASA Astrophysics Data System (ADS)

Schwarz, Benjamin; Gajewski, Dirk

2017-10-01

Diffractions have unique properties which are still rarely exploited in common practice. Aside from containing subwavelength information on the scattering geometry or indicating small-scale structural complexity, they provide superior illumination compared to reflections. While diffraction occurs arguably on all scales and in most realistic media, the respective signatures typically have low amplitudes and are likely to be masked by more prominent wavefield components. It has been widely observed that automated stacking acts as a directional filter favouring the most coherent arrivals. In contrast to other works, which commonly aim at steering the summation operator towards fainter contributions, we utilize this directional selection to coherently approximate the most dominant arrivals and subtract them from the data. Supported by additional filter functions which can be derived from wave front attributes gained during the stacking procedure, this strategy allows for a fully data-driven recovery of faint diffractions and makes them accessible for further processing. A complex single-channel field data example recorded in the Aegean sea near Santorini illustrates that the diffracted background wavefield is surprisingly rich and despite the absence of a high channel count can still be detected and characterized, suggesting a variety of applications in industry and academia.

Scattering of S waves diffracted at the core-mantle boundary: forward modelling

NASA Astrophysics Data System (ADS)

Emery, Valérie; Maupin, Valérie; Nataf, Henri-Claude

1999-11-01

The lowermost 200-300 km of the Earth's mantle, known as the D'' layer, is an extremely complex and heterogeneous region where transfer processes between the core and the mantle take place. Diffracted S waves propagate over large distances and are very sensitive to the velocity structure of this region. Strong variations of ampli-tudes and waveforms are observed on recordings from networks of broad-band seismic stations. We perform forward modelling of diffracted S waves in laterally heterogeneous structures in order to analyse whether or not these observations can be related to lateral inhomogeneities in D''. We combine the diffraction due to the core and the scattering due to small-scale volumetric heterogeneities (10-100 km) by coupling single scattering (Born approximation) with the Langer approximation, which describes Sdiff wave propagation. The influence on the direct as well as on the scattered wavefields of the CMB as well as of possible tunnelling in the core or in D'' is fully accounted for. The SH and the SV components of the diffracted waves are analysed, as well as their coupling. The modelling is applied in heterogeneous models with different geometries: isolated heterogeneities, vertical cylinders, horizontal inhomogeneities and random media. Amplitudes of scattered waves are weak and only velocity perturbations of the order of 10 per cent over a volume of 240 x 240 x 300 km3 produce visible effects on seismograms. The two polarizations of Sdiff have different radial sensitivities, the SH components being more sensitive to heterogeneities closer to the CMB. However, we do not observe significant time-shifts between the two components similar to those produced by anisotropy. The long-period Sdiff have a poor lateral resolution and average the velocity perturbations in their Fresnel zone. Random small-scale heterogeneities with +/- 10 per cent velocity contrast in the layer therefore have little effect on Sdiff, in contrast to their effect on PKIKP.

Fractional Diffusion Equations and Anomalous Diffusion

NASA Astrophysics Data System (ADS)

Evangelista, Luiz Roberto; Kaminski Lenzi, Ervin

2018-01-01

Preface; 1. Mathematical preliminaries; 2. A survey of the fractional calculus; 3. From normal to anomalous diffusion; 4. Fractional diffusion equations: elementary applications; 5. Fractional diffusion equations: surface effects; 6. Fractional nonlinear diffusion equation; 7. Anomalous diffusion: anisotropic case; 8. Fractional Schrödinger equations; 9. Anomalous diffusion and impedance spectroscopy; 10. The Poisson–Nernst–Planck anomalous (PNPA) models; References; Index.

Relativistic electron diffraction at the UCLA Pegasus photoinjector laboratory.

PubMed

Musumeci, P; Moody, J T; Scoby, C M

2008-10-01

Electron diffraction holds the promise to yield real-time resolution of atomic motion in an easily accessible environment like a university laboratory at a fraction of the cost of fourth-generation X-ray sources. Currently the limit in time-resolution for conventional electron diffraction is set by how short an electron pulse can be made. A very promising solution to maintain the highest possible beam intensity without excessive pulse broadening from space charge effects is to increase the electron energy to the MeV level where relativistic effects significantly reduce the space charge forces. Rf photoinjectors can in principle deliver up to 10(7)-10(8) electrons packed in bunches of approximately 100-fs length, allowing an unprecedented time resolution and enabling the study of irreversible phenomena by single-shot diffraction patterns. The use of rf photoinjectors as sources for ultrafast electron diffraction has been recently at the center of various theoretical and experimental studies. The UCLA Pegasus laboratory, commissioned in early 2007 as an advanced photoinjector facility, is the only operating system in the country, which has recently demonstrated electron diffraction using a relativistic beam from an rf photoinjector. Due to the use of a state-of-the-art ultrashort photoinjector driver laser system, the beam has been measured to be sub-100-fs long, at least a factor of 5 better than what measured in previous relativistic electron diffraction setups. Moreover, diffraction patterns from various metal targets (titanium and aluminum) have been obtained using the Pegasus beam. One of the main laboratory goals in the near future is to fully develop the rf photoinjector-based ultrafast electron diffraction technique with particular attention to the optimization of the working point of the photoinjector in a low-charge ultrashort pulse regime, and to the development of suitable beam diagnostics.

Analysis Of The Boeing FEL Mirror Measurements

NASA Astrophysics Data System (ADS)

Knapp, Charles E.; Viswanathan, Vriddhachalam K.; Appert, Quentin D.

1989-07-01

The aberrations have been measured for the finished mirrors that are part of the Burst Mode ring resonator of the Free Electron Laser (FEL) being constructed at the Boeing Aerospace Company in Seattle, Washington. This paper presents analysis of these measurements using the GLAD code, a diffraction ray-tracing code. The diffraction losses within the resonator due to the aberrations are presented. The analysis was conducted in two different modes, a paraxial approximation and a full 3-D calculation, and good agreement between the two approaches is shown. Finally, a proposed solution to the problems caused by the aberrations is presented and analyzed.

Interference phenomena at backscattering by ice crystals of cirrus clouds.

PubMed

Borovoi, Anatoli; Kustova, Natalia; Konoshonkin, Alexander

2015-09-21

It is shown that light backscattering by hexagonal ice crystals of cirrus clouds is formed within the physical-optics approximation by both diffraction and interference phenomena. Diffraction determines the angular width of the backscattering peak and interference produces the interference rings inside the peak. By use of a simple model for distortion of the pristine hexagonal shape, we show that the shape distortion leads to both oscillations of the scattering (Mueller) matrix within the backscattering peak and to a strong increase of the depolarization, color, and lidar ratios needed for interpretation of lidar signals.

An application of the Braunbeck method to the Maggi-Rubinowicz field representation

NASA Technical Reports Server (NTRS)

Meneghini, R.

1982-01-01

The Braunbek method is applied to the generalized vector potential associated with the Maggi-rubinowicz representation. Under certain approximations, an asymptotic evaluation of the vector potential is obtained. For observation points away from caustics or shadow boundaries, the field derived from this quantity is the same as that determined from the geometrical theory of diffraction on a singly diffracted edge ray. An evaluation of the field for the simple case of a plane wave normally incident on a circular aperture is presented showing that the field predicted by the Maggi-Rubinowicz theory is continuous across the shadow boundary.

An application of the Braunbeck method to the Maggi-Rubinowicz field representation

NASA Astrophysics Data System (ADS)

Meneghini, R.

1982-06-01

The Braunbek method is applied to the generalized vector potential associated with the Maggi-rubinowicz representation. Under certain approximations, an asymptotic evaluation of the vector potential is obtained. For observation points away from caustics or shadow boundaries, the field derived from this quantity is the same as that determined from the geometrical theory of diffraction on a singly diffracted edge ray. An evaluation of the field for the simple case of a plane wave normally incident on a circular aperture is presented showing that the field predicted by the Maggi-Rubinowicz theory is continuous across the shadow boundary.

Optical study of a spectrum splitting solar concentrator based on a combination of a diffraction grating and a Fresnel lens

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

Michel, Céline, E-mail: cmichel@ulg.ac.be; Habraken, Serge; Hololab, University of Liège, Allée du 6 Août, 17

2015-09-28

This paper presents recent improvements of our new solar concentrator design for space application. The concentrator is based on a combination of a diffraction grating (blazed or lamellar) coupled with a Fresnel lens. Thanks to this diffractive/refractive combination, this optical element splits spatially and spectrally the light and focus approximately respectively visible light and IR light onto electrically independent specific cells. It avoid the use of MJs cells and then also their limitations like current matching and lattice matching conditions, leading theoretically to a more tolerant system. The concept is reminded, with recent optimizations, ideal and more realistic results, andmore » the description of an experimental realization highlighting the feasibility of the concept and the closeness of theoretical and experimental results.« less

Experimental analysis of bidirectional reflectance distribution function cross section conversion term in direction cosine space.

PubMed

Butler, Samuel D; Nauyoks, Stephen E; Marciniak, Michael A

2015-06-01

Of the many classes of bidirectional reflectance distribution function (BRDF) models, two popular classes of models are the microfacet model and the linear systems diffraction model. The microfacet model has the benefit of speed and simplicity, as it uses geometric optics approximations, while linear systems theory uses a diffraction approach to compute the BRDF, at the expense of greater computational complexity. In this Letter, nongrazing BRDF measurements of rough and polished surface-reflecting materials at multiple incident angles are scaled by the microfacet cross section conversion term, but in the linear systems direction cosine space, resulting in great alignment of BRDF data at various incident angles in this space. This results in a predictive BRDF model for surface-reflecting materials at nongrazing angles, while avoiding some of the computational complexities in the linear systems diffraction model.

Template synthesis of indium nanowires using anodic aluminum oxide membranes.

PubMed

Chen, Feng; Kitai, Adrian H

2008-09-01

Indium nanowires with diameters approximately 300 nm have been synthesized by a hydraulic pressure technique using anodic aluminum oxide (AAO) templates. The indium melt is injected into the AAO template and solidified to form nanostructures. The nanowires are dense, continuous and uniformly run through the entire approximately 60 microm thickness of the AAO template. X-ray diffraction (XRD) reveals that the nanowires are polycrystalline with a preferred orientation. SEM is performed to characterize the morphology of the nanowires.

The origin of anomalous transport in porous media - is it possible to make a priori predictions?

NASA Astrophysics Data System (ADS)

Bijeljic, Branko; Blunt, Martin

2013-04-01

Despite the range of significant applications of flow and solute transport in porous rock, including contaminant migration in subsurface hydrology, geological storage of carbon-dioxide and tracer studies and miscible displacement in oil recovery, even the qualitative behavior in the subsurface is uncertain. The non-Fickian nature of dispersive processes in heterogeneous porous media has been demonstrated experimentally from pore to field scales. However, the exact relationship between structure, velocity field and transport has not been fully understood. Advances in X ray imaging techniques made it possible to accurately describe structure of the pore space, helping predict flow and anomalous transport behaviour using direct simulation. This is demonstrated by simulating solute transport through 3D images of rock samples, with resolutions of a few microns, representing geological media of increasing pore-scale complexity: a sandpack, a sandstone, and a carbonate. A novel methodology is developed that predicts solute transport at the pore scale by using probability density functions of displacement (propagators) and probability density function of transit time between the image voxels, and relates it to probability density function of normalized local velocity. A key advantage is that full information on velocity and solute concentration is retained in the models. The methodology includes solving for Stokes flow by Open Foam, solving for advective transport by the novel streamline simulation method, and superimposing diffusive transport diffusion by the random walk method. It is shown how computed propagators for beadpack, sandstone and carbonate depend on the spread in the velocity distribution. A narrow velocity distribution in the beadpack leads to the least anomalous behaviour where the propagators rapidly become Gaussian; the wider velocity distribution in the sandstone gives rise to a small immobile concentration peak, and a large secondary mobile peak moving at approximately the average flow speed; in the carbonate with the widest velocity distribution the stagnant concentration peak is persistent, while the emergence of a smaller secondary mobile peak is observed, leading to a highly anomalous behavior. This defines different generic nature of non-Fickian transport in the three media and quantifies the effect of pore structure on transport. Moreover, the propagators obtained by the model are in a very good agreement with the propagators measured on beadpack, Bentheimer sandstone and Portland carbonate cores in nuclear magnetic resonance experiments. These findings demonstrate that it is possible to make a priori predictions of anomalous transport in porous media. The importance of these findings for transport in complex carbonate rock micro-CT images is discussed, classifying them in terms of degree of anomalous transport that can have an impact at the field scale. Extensions to reactive transport will be discussed.

Expanding wave solutions of the Einstein equations that induce an anomalous acceleration into the Standard Model of Cosmology.

PubMed

Temple, Blake; Smoller, Joel

2009-08-25

We derive a system of three coupled equations that implicitly defines a continuous one-parameter family of expanding wave solutions of the Einstein equations, such that the Friedmann universe associated with the pure radiation phase of the Standard Model of Cosmology is embedded as a single point in this family. By approximating solutions near the center to leading order in the Hubble length, the family reduces to an explicit one-parameter family of expanding spacetimes, given in closed form, that represents a perturbation of the Standard Model. By introducing a comoving coordinate system, we calculate the correction to the Hubble constant as well as the exact leading order quadratic correction to the redshift vs. luminosity relation for an observer at the center. The correction to redshift vs. luminosity entails an adjustable free parameter that introduces an anomalous acceleration. We conclude (by continuity) that corrections to the redshift vs. luminosity relation observed after the radiation phase of the Big Bang can be accounted for, at the leading order quadratic level, by adjustment of this free parameter. The next order correction is then a prediction. Since nonlinearities alone could actuate dissipation and decay in the conservation laws associated with the highly nonlinear radiation phase and since noninteracting expanding waves represent possible time-asymptotic wave patterns that could result, we propose to further investigate the possibility that these corrections to the Standard Model might be the source of the anomalous acceleration of the galaxies, an explanation not requiring the cosmological constant or dark energy.

Anomalously enhanced hydration of aqueous electrolyte solution in hydrophobic carbon nanotubes to maintain stability.

PubMed

Ohba, Tomonori

2014-02-24

An understanding of the structure and behavior of electrolyte solutions in nanoenvironements is crucial not only for a wide variety of applications, but also for the development of physical, chemical, and biological processes. We demonstrate the structure and stability of electrolyte in carbon nanotubes using hybrid reverse Monte Carlo simulations of X-ray diffraction patterns. Hydrogen bonds between water are adequately formed in carbon nanotubes, although some hydrogen bonds are restricted by the interfaces of carbon nanotubes. The hydrogen bonding network of water in electrolyte in the carbon nanotubes is further weakened. On the other hand, formation of the ion hydration shell is significantly enhanced in the electrolyte in the carbon nanotubes in comparison to ion hydration in bulk electrolyte. The significant hydrogen bond and hydration shell formation are a result of gaining stability in the hydrophobic nanoenvironment. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Photovoltaic properties of ferroelectric BaTiO3 thin films RF sputter deposited on silicon

NASA Technical Reports Server (NTRS)

Dharmadhikari, V. S.; Grannemann, W. W.

1982-01-01

Ferroelectric thin films of BaTiO3 have been successfully deposited on n-type silicon substrates at temperatures above 500 C by RF sputtering in an O2/Ar atmosphere. Analysis by X-ray diffraction patterns show that films deposited at room temperature are amorphous. At temperatures above 500 C, crystalline BaTiO3 films with a tetragonal structure are obtained. The polarization-electric field (P-E) hysteresis loops and a broad peak in the dielectric constant versus temperature curve at Curie point indicate that the RF sputtered BaTiO3 films are ferroelectric. An anomalous photovoltaic effect is observed in these thin films which is related to the remanent polarization of the material. The results on open-circuit and short-circuit measurements provide an important basis for a better understanding of the role of photovoltaic field, photovoltaic current, and the pyroelectric properties in photoferroelectric domain switching.

Structure and physical properties of YCoO3 at temperatures up to 1000K

NASA Astrophysics Data System (ADS)

Knížek, K.; Jirák, Z.; Hejtmánek, J.; Veverka, M.; Maryško, M.; Hauback, B. C.; Fjellvåg, H.

2006-06-01

The crystal structure of perovskite YCoO3 has been studied by neutron powder diffraction up to high temperatures. The orthorhombic Pbnm symmetry is confirmed in the whole temperature range. A significant isotropic enlargement of CoO6 octahedra is evidenced above 600K leading to unit cell expansion and increased octahedral tilting. Supported by complementary physical measurements, the origin of anomalous expansion is identified with a gradual transition of Co3+ ions from the diamagnetic low-spin (S=0) ground state to excited magnetic states with spin S=1 or 2. The magnetic transition is closely followed by a broad resistivity transition of the insulator-metal type, centered at 750K . The changes in magnetic susceptibility, electric resistivity, thermopower and thermal conductivity associated with transitions in YCoO3 are discussed in comparison with similar data on related perovskite LaCoO3 .

Shock driven melting and resolidification upon release in cerium

NASA Astrophysics Data System (ADS)

Bolme, Cindy; Bronkhorst, Curt; Brown, Don; Cherne, Frank; Cooley, Jason; Furlanetto, Michael; Gleason, Arianna; Jensen, Brian; Owens, Charles; Ali, Suzanne; Fratanduono, Dayne; Galtier, Eric; Granados, Eduardo; Lee, Hae Ja; Nagler, Bob

2017-06-01

The temperature rise due to increasing entropy during shock compression and the corresponding temperature decrease due to isentropic expansion upon release cause the physics of melting and solidification under dynamic pressure changes to differ fundamentally from the more common liquid-solid transitions governed by thermal diffusion. We investigated laser shock driven melting and resolidification during release in cerium to examine the dynamics of these processes. Cerium was selected as the material of study due to the low pressure at which γ-cerium melts along the principle Hugoniot and due to cerium's anomalous melt boundary at low pressure, which facilitates its transition from liquid to solid during isentropic release. The structural phase of cerium was probed with X-ray diffraction using the LCLS X-ray free electron laser, which provided in situ measurements of the transition dynamics. The experimental results will be presented showing the resolidification occurring over 10s of ns.

Near-zero temperature coefficient of resistivity associated with magnetic ordering in antiperovskite Mn{sub 3+x}Ni{sub 1−x}N

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

Deng, Sihao; Sun, Ying; Wang, Lei

2016-01-25

The near-zero temperature coefficient of resistivity (NZ-TCR) behavior is reported in the antiperovskite compounds Mn{sub 3+x}Ni{sub 1−x}N (0 ≤ x ≤ 0.333). Our results indicate that the broad temperature range (above 275 K extending to above 220 K) of NZ-TCR is obtained by Mn doping at the Ni site. The short-range magnetic ordering is revealed by both neutron powder diffraction and inverse magnetic susceptibility. Further, we find a strong correlation between the anomalous resistivity change of Mn{sub 3+x}Ni{sub 1−x}N from the metal-like to the NZ-TCR behavior and the lack of the long-range magnetic ordering. The possible mechanism of NZ-TCR behavior is discussed using the spin-disorder scatteringmore » model.« less

Synthesis, Structure, and Rigid Unit Mode-like Anisotropic Thermal Expansion of BaIr 2 In 9

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

Calta, Nicholas P.; Han, Fei; Kanatzidis, Mercouri G.

2015-09-08

This Article reports the synthesis of large single crystals of BaIr 2In 9 using In flux and their characterization by variable-temperature single-crystal and synchrotron powder X-ray diffraction, resistivity, and magnetization measurements. The title compound adopts the BaFe 2Al 9-type structure in the space group P6/mmm with room temperature unit cell parameters a = 8.8548(6) angstrom and c = 4.2696(4) A. BaIr 2In 9 exhibits anisotropic thermal expansion behavior with linear expansion along the c axis more than 3 times larger than expansion in the ab plane between 90 and 400 K. This anisotropic expansion originates from a rigid unit mode-likemore » mechanism similar to the mechanism of zero and negative thermal expansion observed in many anomalous thermal expansion materials such as ZrW 2O 8 and ScF 3.« less

Synthesis, Structure, and Rigid Unit Mode-like Anisotropic Thermal Expansion of BaIr2In9.

PubMed

Calta, Nicholas P; Han, Fei; Kanatzidis, Mercouri G

2015-09-08

This Article reports the synthesis of large single crystals of BaIr2In9 using In flux and their characterization by variable-temperature single-crystal and synchrotron powder X-ray diffraction, resistivity, and magnetization measurements. The title compound adopts the BaFe2Al9-type structure in the space group P6/mmm with room temperature unit cell parameters a = 8.8548(6) Å and c = 4.2696(4) Å. BaIr2In9 exhibits anisotropic thermal expansion behavior with linear expansion along the c axis more than 3 times larger than expansion in the ab plane between 90 and 400 K. This anisotropic expansion originates from a rigid unit mode-like mechanism similar to the mechanism of zero and negative thermal expansion observed in many anomalous thermal expansion materials such as ZrW2O8 and ScF3.

Recombinant production, crystallization and preliminary structural characterization of Schistosoma japonicum profilin

PubMed Central

Vervaet, Nele; Kallio, Juha Pekka; Meier, Susanne; Salmivaara, Emilia; Eberhardt, Maike; Zhang, Shuangmin; Sun, Xi; Wu, Zhongdao; Kursula, Petri; Kursula, Inari

2013-01-01

Helminthic parasites of the genus Schistosoma contain a tegumental membrane, which is of crucial importance for modulation of the host immune response and parasite survival. The actin cytoskeleton plays an important role in the function of the tegument. Profilins are among the most important proteins regulating actin dynamics. Schistosoma japonicum possesses one profilin-like protein, which has been characterized as a potential vaccine candidate. Notably, profilins are highly immunogenic molecules in many organisms. Here, the profilin from S. japonicum was expressed, purified and crystallized. A native data set to 1.91 Å resolution and a single-wavelength anomalous diffraction (SAD) data set to a resolution of 2.2 Å were collected. The crystals belonged to space group P212121, with unit-cell parameters a = 31.82, b = 52.17, c = 59.79 Å and a = 35.29, b = 52.15, c = 59.82 Å, respectively. PMID:24192365

Recombinant production, crystallization and preliminary structural characterization of Schistosoma japonicum profilin.

PubMed

Vervaet, Nele; Kallio, Juha Pekka; Meier, Susanne; Salmivaara, Emilia; Eberhardt, Maike; Zhang, Shuangmin; Sun, Xi; Wu, Zhongdao; Kursula, Petri; Kursula, Inari

2013-11-01

Helminthic parasites of the genus Schistosoma contain a tegumental membrane, which is of crucial importance for modulation of the host immune response and parasite survival. The actin cytoskeleton plays an important role in the function of the tegument. Profilins are among the most important proteins regulating actin dynamics. Schistosoma japonicum possesses one profilin-like protein, which has been characterized as a potential vaccine candidate. Notably, profilins are highly immunogenic molecules in many organisms. Here, the profilin from S. japonicum was expressed, purified and crystallized. A native data set to 1.91 Å resolution and a single-wavelength anomalous diffraction (SAD) data set to a resolution of 2.2 Å were collected. The crystals belonged to space group P2(1)2(1)2(1), with unit-cell parameters a = 31.82, b = 52.17, c = 59.79 Å and a = 35.29, b = 52.15, c = 59.82 Å, respectively.