Science.gov

Sample records for absorption edge energy

  1. X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

    NASA Astrophysics Data System (ADS)

    Ching, Wai-Yim; Rulis, Paul

    2009-03-01

    Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B12) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

  2. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy.

    PubMed

    Peng, Bo; Lestrange, Patrick J; Goings, Joshua J; Caricato, Marco; Li, Xiaosong

    2015-09-08

    Single-reference techniques based on coupled-cluster (CC) theory, in the forms of linear response (LR) or equation of motion (EOM), are highly accurate and widely used approaches for modeling valence absorption spectra. Unfortunately, these equations with singles and doubles (LR-CCSD and EOM-CCSD) scale as O(N⁶), which may be prohibitively expensive for the study of high-energy excited states using a conventional eigensolver. In this paper, we present an energy-specific non-Hermitian eigensolver that is able to obtain high-energy excited states (e.g., XAS K-edge spectrum) at low computational cost. In addition, we also introduce an improved trial vector for iteratively solving the EOM-CCSD equation with a focus on high-energy eigenstates. The energy-specific EOM-CCSD approach and its low-scaling alternatives are applied to calculations of carbon, nitrogen, oxygen, and sulfur K-edge excitations. The results are compared to other implementations of CCSD for excited states, energy-specific linear response time-dependent density functional theory (TDDFT), and experimental results with multiple statistical metrics are presented and evaluated.

  3. Theoretical X-ray production cross sections at incident photon energies across L{sub i} (i=1-3) absorption edges of Br

    SciTech Connect

    Puri, Sanjiv

    2015-08-28

    The X-ray production (XRP) cross sections, σ{sub Lk} (k = l, η, α, β{sub 6}, β{sub 1}, β{sub 3}, β{sub 4}, β{sub 9,10}, γ{sub 1,5}, γ{sub 2,3}) have been evaluated at incident photon energies across the L{sub i}(i=1-3) absorption edge energies of {sub 35}Br using theoretical data sets of different physical parameters, namely, the L{sub i}(i=1-3) sub-shell the X-ray emission rates based on the Dirac-Fock (DF) model, the fluorescence and Coster Kronig yields based on the Dirac-Hartree-Slater (DHS) model, and two sets of the photoionisation cross sections based on the relativistic Hartree-Fock-Slater (RHFS) model and the Dirac-Fock (DF) model, in order to highlight the importance of electron exchange effects at photon energies in vicinity of absorption edge energies.

  4. Urbach absorption edge in epitaxial erbium-doped silicon

    SciTech Connect

    Shmagin, V. B. Kudryavtsev, K. E.; Shengurov, D. V.; Krasilnik, Z. F.

    2015-02-07

    We investigate the dependencies of the photocurrent in Si:Er p-n junctions on the energy of the incident photons. The exponential absorption edge (Urbach edge) just below fundamental edge of silicon was observed in the absorption spectra of epitaxial Si:Er layers grown at 400–600 C. It is shown that the introduction of erbium significantly enhances the structural disorder in the silicon crystal which was estimated from the slope of the Urbach edge. We discuss the possible nature of the structural disorder in Si:Er and a new mechanism of erbium excitation, which does not require the presence of deep levels in the band gap of silicon.

  5. Search for absorption edges in superexpansion bursts

    NASA Astrophysics Data System (ADS)

    in't Zand, Jean

    2013-09-01

    Our goal is to measure with the LETGS a series of bright type-I X-ray bursts with strong photospheric radius expansion ('superexpansion') to search for absorption edges due to the ashes of nuclear burning. We request a quick TOO, to be triggered by ISS-MAXI and Swift-BAT, with a total exposure time of 100 ks to obtain the detection of about 10 bursts.

  6. X-ray absorption of cadmium in the L-edge region

    SciTech Connect

    Padeznik Gomilsek, J.; Kodre, A.; Arcon, I.; Bratina, G.

    2011-11-15

    Atomic x-ray absorption of cadmium in the energy region of L edges was measured on the vapor of the element, in parallel with the absorption of Cd metal foil. Ionization thresholds of the three subshells are determined from the edge profiles, through the energies of pre-edge resonances and indium optical levels in the Z + 1 approximation. A purely experimental result, without extraneous data and with an accuracy of 0.2 eV, is the energy difference between the pre-edge resonance and the threshold energy of the metallic state. Some multielectron-excitation resonances are identified within 30 eV above the edges. The metal foil absorption is used for absolute determination of Cd absorption coefficient.

  7. Collisionless absorption in sharp-edged plasmas

    SciTech Connect

    Gibbon, P. ); Bell, A.R. )

    1992-03-09

    The absorption of subpicosecond, obliquely incident laser light is studied using a 11/2D particle-in-cell code. Density scale lengths from {ital L}/{lambda}=0.01 to 2 and laser irradiances between {ital I}{lambda}{sup 2}=10{sup 14} and 10{sup 18} W cm{sup {minus}2} {mu}m{sup 2} are considered. Vacuum heating'' (F. Brunel, Phys. Rev. Lett. 59, 52 (1987)) dominates over resonance absorption for scale lengths {ital L}/{lambda}{lt}0.1, and is most efficient when {ital v}{sub osc}/{ital c}{congruent}3.1({ital L}/{lambda}){sup 2}. Absorbed energy is carried mainly by a superhot'' electron population with {ital U}{sub hot}{similar to}({ital I}{lambda}{sup 2}){sup 1/3--1/2}.

  8. Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring

    DTIC Science & Technology

    2016-03-31

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9675 Absorption-Edge-Modulated Transmission Spectra for Water Contaminant...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption-Edge-Modulated Transmission Spectra for Water Contaminant Monitoring...Unlimited Unclassified Unlimited 35 Samuel G. Lambrakos (202) 767-2601 Monitoring of contaminants associated with specific water resources using

  9. Photonic band-edge-induced enhancement in absorption and emission

    NASA Astrophysics Data System (ADS)

    Ummer, Karikkuzhi Variyath; Vijaya, Ramarao

    2015-01-01

    An enhancement in photonic band-edge-induced absorption and emission from rhodamine-B dye doped polystyrene pseudo gap photonic crystals is studied. The band-edge-induced enhancement in absorption is achieved by selecting the incident angle of the excitation beam so that the absorption spectrum of the emitter overlaps the photonic band edge. The band-edge-induced enhancement in emission, on the other hand, is possible with and without an enhancement in band-edge-induced absorption, depending on the collection angle of emission. Through a simple set of measurements with suitably chosen angles for excitation and emission, we achieve a maximum enhancement of 70% in emission intensity with band-edge-induced effects over and above the intrinsic emission in the case of self-assembled opals. This is a comprehensive effort to interpret tunable lasing in opals as well as to predict the wavelength of lasing arising as a result of band-edge-induced distributed feedback effects.

  10. Investigating Actinide Molecular Adducts From Absorption Edge Spectroscopy

    SciTech Connect

    Den Auwer, C.; Conradson, S.D.; Guilbaud, P.; Moisy, P.; Mustre de Leon, J.; Simoni, E.; /SLAC, SSRL

    2006-10-27

    Although Absorption Edge Spectroscopy has been widely applied to the speciation of actinide elements, specifically at the L{sub III} edge, understanding and interpretation of actinide edge spectra are not complete. In that sense, semi-quantitative analysis is scarce. In this paper, different aspects of edge simulation are presented, including semi-quantitative approaches. Comparison is made between various actinyl (U, Np) aquo or hydroxy compounds. An excursion into transition metal osmium chemistry allows us to compare the structurally related osmyl and uranyl hydroxides. The edge shape and characteristic features are discussed within the multiple scattering picture and the role of the first coordination sphere as well as contributions from the water solvent are described.

  11. Investigation of the mica x-ray absorption near-edge structure spectral features at the Al K-edge

    NASA Astrophysics Data System (ADS)

    Wu, Ziyu; Marcelli, A.; Cibin, G.; Mottana, A.; Della Ventura, G.

    2003-10-01

    Near-edge features of Al x-ray absorption near-edge structure (XANES) spectra in aluminosilicate compounds with mixed coordination number are usually assigned to a fourfold coordinated site contribution followed by a sixfold coordinated site contribution that is displaced towards higher energy because of the increasing ligand nucleus potentials, neglecting possible contributions due to bond distance variations and local geometrical distortion. Here we present and discuss the Al K-edge XANES spectra of synthetic micas with either fourfold coordinated Al (phlogopite), or with sixfold coordinated Al (polylithionite), as well as with mixed coordination (preiswerkite). Multiple scattering simulations of XANES spectra demonstrate that octahedral contributions may overlap the tetrahedral ones so that the lower energy structures in mixed coordination compounds may be associated with the octahedral sites. This unexpected behaviour can be described as due to the effect of a significant reduction of the ligand field strength (i.e. large local distortion and Al-O bond distances).

  12. Edge physics of the quantum spin Hall insulator from a quantum dot excited by optical absorption.

    PubMed

    Vasseur, Romain; Moore, Joel E

    2014-04-11

    The gapless edge modes of the quantum spin Hall insulator form a helical liquid in which the direction of motion along the edge is determined by the spin orientation of the electrons. In order to probe the Luttinger liquid physics of these edge states and their interaction with a magnetic (Kondo) impurity, we consider a setup where the helical liquid is tunnel coupled to a semiconductor quantum dot that is excited by optical absorption, thereby inducing an effective quantum quench of the tunneling. At low energy, the absorption spectrum is dominated by a power-law singularity. The corresponding exponent is directly related to the interaction strength (Luttinger parameter) and can be computed exactly using boundary conformal field theory thanks to the unique nature of the quantum spin Hall edge.

  13. Edge energies and shapes of nanoprecipitates.

    SciTech Connect

    Hamilton, John C.

    2006-01-01

    In this report we present a model to explain the size-dependent shapes of lead nano-precipitates in aluminum. Size-dependent shape transitions, frequently observed at nanolength scales, are commonly attributed to edge energy effects. This report resolves an ambiguity in the definition and calculation of edge energies and presents an atomistic calculation of edge energies for free clusters. We also present a theory for size-dependent shapes of Pb nanoprecipitates in Al, introducing the concept of ''magic-shapes'' defined as precipitate shapes having near zero elastic strains when inserted into similarly shaped voids in the Al matrix. An algorithm for constructing a complete set of magic-shapes is presented. The experimental observations are explained by elastic strain energies and interfacial energies; edge energies play a negligible role. We replicate the experimental observations by selecting precipitates having magic-shapes and interfacial energies less than a cutoff value.

  14. Nitrogen K-edge x-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution

    SciTech Connect

    Shimada, Hiroyuki Minami, Hirotake; Okuizumi, Naoto; Sakuma, Ichiro; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2015-05-07

    X-ray absorption near edge structure (XANES) was measured at energies around the N K-edge of the pyrimidine-containing nucleotides, cytidine 5′-monophosphate (CMP), 2′-deoxythymidine 5′-monophosphate (dTMP), and uridine 5′-monophosphate (UMP), in aqueous solutions and in dried films under various pH conditions. The features of resonant excitations below the N K-edge in the XANES spectra for CMP, dTMP, and UMP changed depending on the pH of the solutions. The spectral change thus observed is systematically explained by the chemical shift of the core-levels of N atoms in the nucleobase moieties caused by structural changes due to protonation or deprotonation at different proton concentrations. This interpretation is supported by the results of theoretical calculations using density functional theory for the corresponding nucleobases in the neutral and protonated or deprotonated forms.

  15. Nitrogen K-edge x-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution.

    PubMed

    Shimada, Hiroyuki; Minami, Hirotake; Okuizumi, Naoto; Sakuma, Ichiro; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2015-05-07

    X-ray absorption near edge structure (XANES) was measured at energies around the N K-edge of the pyrimidine-containing nucleotides, cytidine 5'-monophosphate (CMP), 2'-deoxythymidine 5'-monophosphate (dTMP), and uridine 5'-monophosphate (UMP), in aqueous solutions and in dried films under various pH conditions. The features of resonant excitations below the N K-edge in the XANES spectra for CMP, dTMP, and UMP changed depending on the pH of the solutions. The spectral change thus observed is systematically explained by the chemical shift of the core-levels of N atoms in the nucleobase moieties caused by structural changes due to protonation or deprotonation at different proton concentrations. This interpretation is supported by the results of theoretical calculations using density functional theory for the corresponding nucleobases in the neutral and protonated or deprotonated forms.

  16. X-ray relative intensities at incident photon energies across the L{sub i} (i=1–3) absorption edges of elements with 35≤Z≤92

    SciTech Connect

    Puri, Sanjiv

    2014-07-15

    The intensity ratios, I{sub Lk}/I{sub Lα1} (k=l,η,α{sub 2},β{sub 1},β{sub 2,15},β{sub 3},β{sub 4},β{sub 5,7},β{sub 6},β{sub 9,10},γ{sub 1,5},γ{sub 6,8},γ{sub 2,3},γ{sub 4}) and I{sub Lj}/I{sub Lα} (j=β,γ), have been evaluated at incident photon energies across the L{sub i} (i=1–3) absorption edge energies of all the elements with 35≤Z≤92. Use is made of what are currently considered to be more reliable theoretical data sets of different physical parameters, namely, the L{sub i} (i=1–3) sub-shell photoionization cross sections based on the relativistic Hartree–Fock–Slater (RHFS) model, the X-ray emission rates based on the Dirac–Fock model, and the fluorescence and Coster–Kronig yields based on the Dirac–Hartree–Slater model. In addition, the Lα{sub 1} X-ray production cross sections for different elements at various incident photon energies have been tabulated so as to facilitate the evaluation of production cross sections for different resolved L X-ray components from the tabulated intensity ratios. Further, to assist evaluation of the prominent (L{sub i}−S{sub j}) (S{sub j}=M{sub j}, N{sub j} and i=1–3, j=1–7) resonant Raman scattered (RRS) peak energies for an element at a given incident photon energy (below the L{sub i} sub-shell absorption edge), the neutral-atom electron binding energies based on the relaxed orbital RHFS calculations are also listed so as to enable identification of the RRS peaks, which can overlap with the fluorescent X-ray lines. -- Highlights: •The L X-ray relative intensities and Lα{sub 1} XRP cross sections are evaluated using physical parameters based on the IPA models. •Comparison of the intensity ratios evaluated using the DHS and DF models based photoionization cross sections is presented. •Importance of many body effects including electron exchange effects is highlighted.

  17. Theory of edge-state optical absorption in two-dimensional transition metal dichalcogenide flakes

    NASA Astrophysics Data System (ADS)

    Trushin, Maxim; Kelleher, Edmund J. R.; Hasan, Tawfique

    2016-10-01

    We develop an analytical model to describe sub-band-gap optical absorption in two-dimensional semiconducting transition metal dichalcogenide (s-TMD) nanoflakes. The material system represents an array of few-layer molybdenum disulfide crystals, randomly orientated in a polymer matrix. We propose that optical absorption involves direct transitions between electronic edge states and bulk bands, depends strongly on the carrier population, and is saturable with sufficient fluence. For excitation energies above half the band gap, the excess energy is absorbed by the edge-state electrons, elevating their effective temperature. Our analytical expressions for the linear and nonlinear absorption could prove useful tools in the design of practical photonic devices based on s-TMDs.

  18. Ab initio x-ray absorption near-edge structure study of Ti K-edge in rutile.

    PubMed

    Chaboy, J; Nakajima, N; Tezuka, Y

    2007-07-04

    This work reports a theoretical x-ray absorption near-edge structure (XANES) spectroscopy study at the Ti K-edge in TiO(2) rutile. We present detailed ab initio computations of the Ti K-edge XANES spectrum performed within the multiple-scattering framework. An extensive discussion is presented concerning the size of the cluster needed to reproduce the experimental spectrum, especially regarding the split main absorption line. In addition, the role of the exchange and correlation potential (ECP) in reproducing all the experimental XANES features is discussed. The best agreement between experimental data and computations is obtained by using real ECP potentials, i.e. the energy-dependent Dirac-Hara exchange potential, or by using only the real part of the energy-dependent Hedin-Lundqvist complex potential, together with an additional imaginary constant to account for the core-hole lifetime and the experimental resolution. The addition of the imaginary part of the HL potential worsens the agreement between the experimental and calculated spectra, indicating the failure of the complex part of the Hedin-Lundqvist ECP in accounting for the electron damping in these systems.

  19. Solid state synthesis of layered sodium manganese oxide for sodium-ion battery by in-situ high energy X-ray diffraction and X-ray absorption near edge spectroscopy

    NASA Astrophysics Data System (ADS)

    Ma, Tianyuan; Xu, Gui-Liang; Zeng, Xiaoqiao; Li, Yan; Ren, Yang; Sun, Chengjun; Heald, Steve M.; Jorne, Jacob; Amine, Khalil; Chen, Zonghai

    2017-02-01

    In situ high energy X-ray diffraction (HEXRD) and in situ X-ray absorption near edge spectroscopy (XANES) were carried out to understand the solid state synthesis of NaxMnO2, with particular interest on the synthesis of P2 type Na2/3MnO2. It was found that there were multi intermediate phases formed before NaMnO2 appeared at about 600 °C. And the final product after cooling process is a combination of O‧3 NaMnO2 with P2 Na2/3MnO2. A P2 type Na2/3MnO2 was synthesized at reduced temperature (600 °C). The influence of Na2CO3 impurity on the electrochemical performance of P2 Na2/3MnO2 was thoroughly investigated in our work. It was found that the content of Na2CO3 can be reduced by optimizing Na2CO3/MnCO3 ratio during the solid state reaction or other post treatment such as washing with water. We expected our results could provide a good guide for future development of high performance cathode materials for sodium-ion batteries.

  20. Landing gear energy absorption system

    NASA Technical Reports Server (NTRS)

    Hansen, Christopher P. (Inventor)

    1994-01-01

    A landing pad system is described for absorbing horizontal and vertical impact forces upon engagement with a landing surface where circumferentially arranged landing struts respectively have a clevis which receives a slidable rod member and where the upper portion of a slidable rod member is coupled to the clevis by friction washers which are force fit onto the rod member to provide for controlled constant force energy absorption when the rod member moves relative to the clevis. The lower end of the friction rod is pivotally attached by a ball and socket to a support plate where the support plate is arranged to slide in a transverse direction relative to a housing which contains an energy absorption material for absorbing energy in a transverse direction.

  1. The effects of dust scattering on high-resolution X-ray absorption edge structure

    NASA Astrophysics Data System (ADS)

    Corrales, L.; García, J.; Wilms, J.; Baganoff, F.

    2016-06-01

    High energy studies of astrophysical dust complement observations of dusty interstellar gas at other wavelengths. With high resolution X-ray spectroscopy, dust scattering significantly enhances the total extinction optical depth and alters the shape of photoelectric absorption edges. This effect is modulated by the dust grain size distribution, spatial location along the line of sight, and the imaging resolution of the X-ray telescope. At soft energies, the spectrum of scattered light is likely to have significant features at the 0.3 keV (C-K), 0.5 keV (O-K), and 0.7 keV (Fe-L) photoelectric absorption edges. This direct probe of ISM dust grain elements will be important for (i) understanding the relative abundances of graphitic grains or PAHs versus silicates, and (ii) measuring the depletion of gas phase elements into solid form. We focus in particular on the Fe-L edge, fitting a template for the total extinction to the high resolution spectrum of three X-ray binaries from the Chandra archive: GX 9+9, XTE J1817-330, and Cyg X-1. We discuss ways in which spectroscopy with XMM can yield insight into dust obscured objects such as stars, binaries, AGN, and foreground quasar absorption line systems.

  2. X-ray atomic absorption of cesium and xenon in the L-edge region

    SciTech Connect

    Kodre, A.; Padeznik Gomilsek, J.; Arcon, I.; Aquilanti, G.

    2010-08-15

    X-ray absorption of atomic cesium is measured in the L-edge region, using a beryllium-window cell for cesium vapor. For comparison, absorption in Xe gas in the same energy region is remeasured with improved signal-to-noise ratio. By combining deconvolution and modeling, the edge profiles are studied to determine the threshold energies and the shape of the edge apex with exponential slope of the high-energy flank. In both elements, multielectron excitations show the same basic ordering in compact groups, largely independent of the core-hole subshell, following the energy sequence of coexcited valence and subvalence orbitals. The main effect of 6s electron in Cs, apart from 2(s,p)6s excitation, is the enhancement of single- as well as some multielectron resonant channels. The spectra of both elements show the ''polarization effect'': a convex basic curvature of the L{sub 2} and L{sub 3} segments, a concave L{sub 1} segment. Previously, Kutzner demonstrated a convincing theoretical explanation of the effect on Xe in a relativistic random-phase approximation with relaxation involving overlap integrals with continuum [Rad. Phys. Chem. 70, 95 (2004)].

  3. Energy Absorption of Composite Materials.

    DTIC Science & Technology

    1983-03-01

    34 tion in a helicopter crash is accomplished Foye , et al. [4 an 5] examlnei th, primarily through three mechanisms; strok- energy absorption chara"tr...irar [3] and Foye , et al. [4]. No significant o. ’, energy release was obse:’viV-cirur, i m: rcg . . the Gr/FE tubes s .. 0T Fu!.A 4r /-e 45rK r5 1...K/E, GI/E, hybrid com- posite tubes and aluminum tubes. The 5. R. L. Foye , and W. T. H,.dg, " r following statements are based on results Results from

  4. Energy absorption of composite materials

    NASA Technical Reports Server (NTRS)

    Farley, G. L.

    1983-01-01

    Results of a study on the energy absorption characteristics of selected composite material systems are presented and the results compared with aluminum. Composite compression tube specimens were fabricated with both tape and woven fabric prepreg using graphite/epoxy (Gr/E), Kevlar (TM)/epoxy (K/E) and glass/epoxy (Gl/E). Chamfering and notching one end of the composite tube specimen reduced the peak load at initial failure without altering the sustained crushing load, and prevented catastrophic failure. Static compression and vertical impact tests were performed on 128 tubes. The results varied significantly as a function of material type and ply orientation. In general, the Gr/E tubes absorbed more energy than the Gl/E or K/E tubes for the same ply orientation. The 0/ + or - 15 Gr/E tubes absorbed more energy than the aluminum tubes. Gr/E and Gl/E tubes failed in a brittle mode and had negligible post crushing integrity, whereas the K/E tubes failed in an accordian buckling mode similar to the aluminum tubes. The energy absorption and post crushing integrity of hybrid composite tubes were not significantly better than that of the single material tubes.

  5. Chemical shifts of K-X-ray absorption edges on copper in different compounds by X-ray absorption spectroscopy (XAS) with Synchrotron radiation

    NASA Astrophysics Data System (ADS)

    Joseph, D.; Basu, S.; Jha, S. N.; Bhattacharyya, D.

    2012-03-01

    Cu K X-ray absorption edges were measured in compounds such as CuO, Cu(CH3CO2)2, Cu(CO3)2, and CuSO4 where Cu is present in oxidation state of 2+, using the energy dispersive EXAFS beamline at INDUS-2 Synchrotron radiation source at RRCAT, Indore. Energy shifts of ˜4-7 eV were observed for Cu K X-ray absorption edge in the above compounds compared to its value in elemental copper. The difference in the Cu K edge energy shifts in the different compounds having same oxidation state of Cu shows the effect of different chemical environments surrounding the cation in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on Cu cations in the above compounds.

  6. Interstellar dust grain composition from high-resolution X-ray absorption edge structure

    NASA Astrophysics Data System (ADS)

    Corrales, Lia

    2016-06-01

    X-ray light is sufficient to excite electrons from n=1 (K-shell) and n=2 (L-shell) energy levels of neutral interstellar metals, causing a sharp increase in the absorption cross-section. Near the ionization energy, the shape of the photoelectric absorption edge depends strongly on whether the atom is isolated or bound in molecules or minerals (dust). With high resolution X-ray spectroscopy, we can directly measure the state of metals and the mineral composition of dust in the interstellar medium. In addition, the scattering contribution to the X-ray extinction cross-section can be used to gauge grain size, shape, and filling factor. In order to fully take advantage of major advances in high resolution X-ray spectroscopy, lab measurements of X-ray absorption fine structure (XAFS) from suspected interstellar minerals are required. Optical constants derived from the absorption measurements can be used with Mie scattering or anomalous diffraction theory in order to model the full extinction cross-sections from the interstellar medium. Much like quasar spectra are used to probe other intergalactic gas, absorption spectroscopy of Galactic X-ray binaries and bright stars will yield key insights to the mineralogy and evolution of dust grains in the Milky Way.

  7. Multiple pre-edge structures in Cu K -edge x-ray absorption spectra of high- Tc cuprates revealed by high-resolution x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Gougoussis, C.; Rueff, J.-P.; Calandra, M.; D'Astuto, M.; Jarrige, I.; Ishii, H.; Shukla, A.; Yamada, I.; Azuma, M.; Takano, M.

    2010-06-01

    Using high-resolution x-ray absorption spectroscopy and state-of-the-art electronic structure calculations we demonstrate that the pre-edge region at the Cu K edge of high- Tc cuprates is composed of several excitations invisible in standard x-ray absorption spectra. We consider in detail the case of Ca2-xCuO2Cl2 and show that the many pre-edge excitations (two for c -axis polarization, four for in-plane polarization and out-of-plane incident x-ray momentum) are dominated by off-site transitions and intersite hybridization. This demonstrates the relevance of approaches beyond the single-site model for the description of the pre edges of correlated materials. Finally, we show the occurrence of a doubling of the main edge peak that is most visible when the polarization is along the c axis. This doubling, that has not been seen in any previous absorption data in cuprates, is not reproduced by first-principles calculations. We suggest that this peak is due to many-body charge-transfer excitations while all the other visible far-edge structures are single particle in origin. Our work indicates that previous interpretations of the Cu K -edge x-ray absorption spectra in high- Tc cuprates can be profitably reconsidered.

  8. Fluid absorption solar energy receiver

    NASA Technical Reports Server (NTRS)

    Bair, Edward J.

    1993-01-01

    A conventional solar dynamic system transmits solar energy to the flowing fluid of a thermodynamic cycle through structures which contain the gas and thermal energy storage material. Such a heat transfer mechanism dictates that the structure operate at a higher temperature than the fluid. This investigation reports on a fluid absorption receiver where only a part of the solar energy is transmitted to the structure. The other part is absorbed directly by the fluid. By proportioning these two heat transfer paths the energy to the structure can preheat the fluid, while the energy absorbed directly by the fluid raises the fluid to its final working temperature. The surface temperatures need not exceed the output temperature of the fluid. This makes the output temperature of the gas the maximum temperature in the system. The gas can have local maximum temperatures higher than the output working temperature. However local high temperatures are quickly equilibrated, and since the gas does not emit radiation, local high temperatures do not result in a radiative heat loss. Thermal radiation, thermal conductivity, and heat exchange with the gas all help equilibrate the surface temperature.

  9. Models of optical absorption in amorphous semiconductors at the absorption edge — A review and re-evaluation

    NASA Astrophysics Data System (ADS)

    Ibrahim, A.; Al-Ani, S. K. J.

    1994-08-01

    Davis-Mott and Tauc models of optical absorption at the absorption edge in the high absorption coefficient region (104cm-1) are carefully reviewed with regard to their theoretical foundations, assumptions, mathematical derivations, and results. The full implications of these models are exploited, and it is found that the Davis-Mott model for negligible matrix elements between localised states could account for the cubic power law behaviour of with photon energy of some amorphous semiconductors such as a-Si. A fractional power law to find the optical band gapE opt, of the form [αħω ∝ (ħω-E opt)r; 2≤r≤3] based on Davis-Mott model is proposed in which the indexr can be a function of disorder. The Tauc model has further been extended to the case of negligible matrix elements between localised states, in which the same square power law forα vs.ħω with the same meaning of the optical gap as in the original Tauc model has resulted. A consideration of the case of unequal matrix elements for those transitions between localised states and those between extended states is also included. The meaning ofE opt has been re-assessed and it is emphasized that it is an extrapolation of delocalised states to the zero of the density of states rather than a threshold energy for the onset of some kind of optical transitions.

  10. Near edge X-ray absorption mass spectrometry on coronene

    SciTech Connect

    Reitsma, G.; Deuzeman, M. J.; Hoekstra, R.; Schlathölter, T.; Boschman, L.; Hoekstra, S.

    2015-01-14

    We have investigated the photoionization and photodissociation of free coronene cations C{sub 24}H{sub 12}{sup +} upon soft X-ray photoabsorption in the carbon K-edge region by means of a time-of-flight mass spectrometry approach. Core excitation into an unoccupied molecular orbital (below threshold) and core ionization into the continuum both leave a C 1s vacancy, that is subsequently filled in an Auger-type process. The resulting coronene dications and trications are internally excited and cool down predominantly by means of hydrogen emission. Density functional theory was employed to determine the dissociation energies for subsequent neutral hydrogen loss. A statistical cascade model incorporating these dissociation energies agrees well with the experimentally observed dehydrogenation. For double ionization, i.e., formation of intermediate C{sub 24}H{sub 12}{sup 3+⋆}trications, the experimental data hint at loss of H{sup +} ions. This asymmetric fission channel is associated with hot intermediates, whereas colder intermediates predominantly decay via neutral H loss.

  11. The irradiation of ammonia ice studied by near edge x-ray absorption spectroscopy

    SciTech Connect

    Parent, Ph.; Bournel, F.; Lasne, J.; Laffon, C.; Carniato, S.; Lacombe, S.; Strazzulla, G.; Gardonio, S.; Lizzit, S.; Kappler, J.-P.; Joly, L.

    2009-10-21

    A vapor-deposited NH{sub 3} ice film irradiated at 20 K with 150 eV photons has been studied with near-edge x-ray absorption fine structure (NEXAFS) spectroscopy at the nitrogen K-edge. Irradiation leads to the formation of high amounts (12%) of molecular nitrogen N{sub 2}, whose concentration as a function of the absorbed energy has been quantified to 0.13 molecule/eV. The stability of N{sub 2} in solid NH{sub 3} has been also studied, showing that N{sub 2} continuously desorbs between 20 and 95 K from the irradiated ammonia ice film. Weak concentrations (<1%) of other photoproducts are also detected. Our NEXAFS simulations show that these features own to NH{sub 2}, N{sub 2}H{sub 2}, and N{sub 3}{sup -}.

  12. K-edge x-ray absorption spectra of Cs and Xe

    SciTech Connect

    Gomilsek, J. Padeznik; Kodre, A.; Arcon, I.; Hribar, M.

    2003-10-01

    X-ray absorption spectrum of cesium vapor in the K-edge region is measured in a stainless steel cell. The spectrum is free of the x-ray absorption fine structure signal and shows small features analogous to those in the spectrum of the neighbor noble gas Xe. Although the large natural width of the K vacancy (>10 eV) washes out most of the details, fingerprints of multielectron excitations can be recognized at energies close to Dirac-Fock estimates of doubly excited states 1s4(d,p,s) and 1s3(d,p). Among these, the 1s3p excitation 1000 eV above the K edge in both spectra is the deepest double excitation observed so far. Within the K-edge profile, some resolution is recovered with numerical deconvolution of the spectra, revealing the coexcitation of the 5(p,s) electrons, and even the valence 6s electron in Cs. As in homologue elements, three-electron excitations, either as separate channels or as configuration admixtures are required to explain some spectral features in detail.

  13. X-ray absorption spectroscopy systematics at the tungsten L-edge.

    PubMed

    Jayarathne, Upul; Chandrasekaran, Perumalreddy; Greene, Angelique F; Mague, Joel T; DeBeer, Serena; Lancaster, Kyle M; Sproules, Stephen; Donahue, James P

    2014-08-18

    A series of mononuclear six-coordinate tungsten compounds spanning formal oxidation states from 0 to +VI, largely in a ligand environment of inert chloride and/or phosphine, was interrogated by tungsten L-edge X-ray absorption spectroscopy. The L-edge spectra of this compound set, comprised of [W(0)(PMe3)6], [W(II)Cl2(PMePh2)4], [W(III)Cl2(dppe)2][PF6] (dppe = 1,2-bis(diphenylphosphino)ethane), [W(IV)Cl4(PMePh2)2], [W(V)(NPh)Cl3(PMe3)2], and [W(VI)Cl6], correlate with formal oxidation state and have usefulness as references for the interpretation of the L-edge spectra of tungsten compounds with redox-active ligands and ambiguous electronic structure descriptions. The utility of these spectra arises from the combined correlation of the estimated branching ratio of the L3,2-edges and the L1 rising-edge energy with metal Zeff, thereby permitting an assessment of effective metal oxidation state. An application of these reference spectra is illustrated by their use as backdrop for the L-edge X-ray absorption spectra of [W(IV)(mdt)2(CO)2] and [W(IV)(mdt)2(CN)2](2-) (mdt(2-) = 1,2-dimethylethene-1,2-dithiolate), which shows that both compounds are effectively W(IV) species even though the mdt ligands exist at different redox levels in the two compounds. Use of metal L-edge XAS to assess a compound of uncertain formulation requires: (1) Placement of that data within the context of spectra offered by unambiguous calibrant compounds, preferably with the same coordination number and similar metal ligand distances. Such spectra assist in defining upper and/or lower limits for metal Zeff in the species of interest. (2) Evaluation of that data in conjunction with information from other physical methods, especially ligand K-edge XAS. (3) Increased care in interpretation if strong π-acceptor ligands, particularly CO, or π-donor ligands are present. The electron-withdrawing/donating nature of these ligand types, combined with relatively short metal-ligand distances, exaggerate

  14. X-ray Absorption Spectroscopy Systematics at the Tungsten L-Edge

    PubMed Central

    2015-01-01

    A series of mononuclear six-coordinate tungsten compounds spanning formal oxidation states from 0 to +VI, largely in a ligand environment of inert chloride and/or phosphine, was interrogated by tungsten L-edge X-ray absorption spectroscopy. The L-edge spectra of this compound set, comprised of [W0(PMe3)6], [WIICl2(PMePh2)4], [WIIICl2(dppe)2][PF6] (dppe = 1,2-bis(diphenylphosphino)ethane), [WIVCl4(PMePh2)2], [WV(NPh)Cl3(PMe3)2], and [WVICl6], correlate with formal oxidation state and have usefulness as references for the interpretation of the L-edge spectra of tungsten compounds with redox-active ligands and ambiguous electronic structure descriptions. The utility of these spectra arises from the combined correlation of the estimated branching ratio of the L3,2-edges and the L1 rising-edge energy with metal Zeff, thereby permitting an assessment of effective metal oxidation state. An application of these reference spectra is illustrated by their use as backdrop for the L-edge X-ray absorption spectra of [WIV(mdt)2(CO)2] and [WIV(mdt)2(CN)2]2– (mdt2– = 1,2-dimethylethene-1,2-dithiolate), which shows that both compounds are effectively WIV species even though the mdt ligands exist at different redox levels in the two compounds. Use of metal L-edge XAS to assess a compound of uncertain formulation requires: (1) Placement of that data within the context of spectra offered by unambiguous calibrant compounds, preferably with the same coordination number and similar metal ligand distances. Such spectra assist in defining upper and/or lower limits for metal Zeff in the species of interest. (2) Evaluation of that data in conjunction with information from other physical methods, especially ligand K-edge XAS. (3) Increased care in interpretation if strong π-acceptor ligands, particularly CO, or π-donor ligands are present. The electron-withdrawing/donating nature of these ligand types, combined with relatively short metal–ligand distances, exaggerate the difference

  15. Edge energies : atomistic calculations of a continuum quantity.

    SciTech Connect

    Hamilton, John C.

    2005-06-01

    Controlling the properties of self-assembled nanostructures requires controlling their shape. Size-dependent shape transitions, frequently observed at nanolength scales, are commonly attributed to edge energy effects. To rigorously test such theories against experiment, quantitative atomistic calculations of edge energies are essential, yet none exist. I describe a fundamental ambiguity in the atomistic definition of edge energies, propose a definition based on equimolar dividing surfaces, and present an atomistic calculation of edge energies for Pd clusters.

  16. Parametric distortion of the optical absorption edge of a magnetic semiconductor by a strong laser field

    SciTech Connect

    Nunes, O.A.C.

    1985-09-15

    The influence of a strong laser field on the optical absorption edge of a direct-gap magnetic semiconductor is considered. It is shown that as the strong laser intensity increases the absorption coefficient is modified so as to give rise to an absorption tail below the free-field forbidden gap. An application is made for the case of the EuO.

  17. Energy relaxation at quantum Hall edge

    NASA Astrophysics Data System (ADS)

    Levkivskyi, Ivan P.; Sukhorukov, Eugene V.

    2012-02-01

    In this work, we address the recent experiments [C. Altimiras , Nat. Phys.1745-247310.1038/nphys1429 6, 34 (2010); H. le Sueur , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.105.056803 105, 056803 (2010);C. Altimiras , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.105.226804 105, 226804 (2010)], where an electron distribution function at the quantum Hall (QH) edge at filling factor ν=2 has been measured with high precision. It has been reported that the energy of electrons injected into one of the two chiral edge channels with the help of a quantum point contact (QPC) is equally distributed between them, in agreement with earlier predictions, one being based on the Fermi gas approach [A. M. Lunde , Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.81.041311 81, 041311(R) (2010)] and the other utilizing the Luttinger-liquid theory [P. Degiovanni , Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.81.121302 81, 121302(R) (2010)]. We argue that the physics of the energy relaxation process at the QH edge may in fact be more rich, providing the possibility for discriminating between two physical pictures in experiment. Namely, using the recently proposed nonequilibrium bosonization technique [I. P. Levkivskyi , Phys. Rev. Lett., PRLTAO0031-900710.1103/PhysRevLett.103.036801 103, 036801 (2009)], we evaluate the electron distribution function and find that the initial “double-step” distribution created at a QPC evolves through several intermediate asymptotics before reaching eventual equilibrium state. At short distances, the distribution function is found to be asymmetric due to non-Gaussian current noise effects. At larger distances, where noise becomes Gaussian, the distribution function acquires symmetric Lorentzian shape. Importantly, in the regime of low QPC transparencies T, the width of the Lorentzian scales linearly with T, in contrast to the case of equilibrium Fermi distribution, the width of which scales as T. Therefore, we propose to do measurements at

  18. Near Edge X-Ray Absorption Fine Structure Spectroscopy with X-Ray Free-Electron Lasers

    SciTech Connect

    Bernstein, D.P.; Acremann, Y.; Scherz, A.; Burkhardt, M.; Stohr, J.; Beye, M.; Schlotter, W.F.; Beeck, T.; Sorgenfrei, F.; Pietzsch, A.; Wurth, W.; Fohlisch, A.; /Hamburg U.

    2009-12-11

    We demonstrate the feasibility of Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy on solids by means of femtosecond soft x-ray pulses from a free-electron laser (FEL). Our experiments, carried out at the Free-Electron Laser at Hamburg (FLASH), used a special sample geometry, spectrographic energy dispersion, single shot position-sensitive detection and a data normalization procedure that eliminates the severe fluctuations of the incident intensity in space and photon energy. As an example we recorded the {sup 3}D{sub 1} N{sub 4,5}-edge absorption resonance of La{sup 3+}-ions in LaMnO{sub 3}. Our study opens the door for x-ray absorption measurements on future x-ray FEL facilities.

  19. Preliminary optical design of a varied line-space spectrograph for the multi-channel detection of near-edge X-ray absorption fine structure (NEXAFS) spectra in the 280-550 eV energy range

    SciTech Connect

    Wheeler, B.S.; McKinney, W.R.; Hussain, Z.; Padmore, H.

    1996-07-01

    The optical design of a varied line-space spectrograph for the multi-channel recording of NEXAFS spectra in a single {open_quotes}snapshot{close_quotes} is proposed. The spectrograph is to be used with a bending magnet source on beamline 7.3.2 at the Advanced Light Source (ALS). Approximately 20 volts of spectra are simultaneously imaged across a small square of material sample at each respective K absorption edge of carbon, nitrogen, and oxygen. Photoelectrons emitted from the material sample will be collected by an electron imaging microscope, the view field of which determines the sampling size. The sample also forms the exit slit of the optical system. This dispersive method of NEXAFS data acquisition is three to four orders of magnitude faster than the conventional method of taking data point-to-point using scanning of the grating. The proposed design is presented along with the design method and supporting SHADOW raytrace analysis.

  20. Relativistic Effects Around Black Holes: Smearing Absorption Edges

    NASA Technical Reports Server (NTRS)

    Zhang, X. L.; Feng, Y. X.; Zhang, S. N.; Yao, Y.

    2002-01-01

    Broad iron absorption structures have been observed in the X-ray spectra of both AGNs and black hole X-ray binaries (BHXBs). A correctly modeled absorption structure can reveal the physical condition of the source, help to determine the continuum spectra and thus help to estimate other spectral lifes more accurately. The absorption structures are usually thought to be caused by the reflection of X-rays by the accretion disks around the central black holes, and the broadening can be a ttributed to the ionization states of the disk and relativistic effects.

  1. Enhancement of broadband optical absorption in photovoltaic devices by band-edge effect of photonic crystals.

    PubMed

    Tanaka, Yoshinori; Kawamoto, Yosuke; Fujita, Masayuki; Noda, Susumu

    2013-08-26

    We numerically investigate broadband optical absorption enhancement in thin, 400-nm thick microcrystalline silicon (µc-Si) photovoltaic devices by photonic crystals (PCs). We realize absorption enhancement by coupling the light from the free space to the large area resonant modes at the photonic band-edge induced by the photonic crystals. We show that multiple photonic band-edge modes can be produced by higher order modes in the vertical direction of the Si photovoltaic layer, which can enhance the absorption on multiple wavelengths. Moreover, we reveal that the photonic superlattice structure can produce more photonic band-edge modes that lead to further optical absorption. The absorption average in wavelengths of 500-1000 nm weighted to the solar spectrum (AM 1.5) increases almost twice: from 33% without photonic crystal to 58% with a 4 × 4 period superlattice photonic crystal; our result outperforms the Lambertian textured structure.

  2. Energy Absorption Behaviors of Nanoporous Systems

    DTIC Science & Technology

    2005-01-01

    energy absorption isotherms : (a) the first loading-unloading cycle; (b) the second, the third, and the fourth loading-unloading cycles without thermal...change, AV (cm- /g) Fig.7 The energy absorption isotherms under a cyclic loading in a 23. lwt% aqueous solution of NaC1. 80

  3. State of manganese in the photosynthetic apparatus. 2. X-ray absorption edge studies on manganese in photosynthetic membrane

    SciTech Connect

    Kirby, J. A.; Goodin, D. B.; Wydrzynski, T.; Robertson, A. S.; Klein, M. P.

    1981-09-01

    X-ray absorption spectra at the Manganese K-edge are presented for spinach chloroplasts, and chloroplasts which have been Tris treated and hence unable to evolve oxygen. A significant change in the electronic environment of manganese is observed and is attributed to the release of manganese from the thylakoid membranes with a concomitant change in oxidation state. A correlation of the K-edge energy, defined as the energy at the first inflection point, with coordination charge has been established for a number of manganese compounds of known structure and oxidation state. In this study, comparison of the manganese K-edge energies of the chloroplast samples with the reference compounds places the average oxidation state of the chloroplasts between 2+ and 3+. Using the edge spectra for Tris treated membranes which were osmotically shocked to remove the released manganese, difference edge spectra were synthesized to approximate the active pool of manganese. Coordination charge predictions for this fraction are consistent with an average resting oxidation state higher than 2+. The shape at the edge is also indicative of heterogeneity of the manganese site, of low symmetry, or both.

  4. Zn K edge and O K edge x-ray absorption spectra of ZnO surfaces: implications for nanorods.

    PubMed

    Šipr, O; Rocca, F

    2011-08-10

    Zn K edge and O K edge x-ray absorption near-edge structure (XANES) spectra of ZnO surfaces are calculated. The difference between theoretical XANES for ZnO surfaces and ZnO bulk is then compared to the earlier observed differences between experimental XANES for ZnO nanostructures and ZnO bulk as taken from the literature. It follows from our calculations that the differences between the experimental XANES of bulk ZnO and nanocrystalline ZnO is not due to the enhanced role of the surfaces in nanostructures. Rather, the difference in XANES has to reflect differences in the local geometry around the photoabsorbing sites. The dependence of XANES of ZnO surfaces on the polarization of the incoming radiation is also investigated theoretically and found to be similar as in the bulk.

  5. Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

    NASA Astrophysics Data System (ADS)

    Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

    2016-12-01

    Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

  6. Correction of absorption-edge artifacts in polychromatic X-ray tomography in a scanning electron microscope for 3D microelectronics

    SciTech Connect

    Laloum, D.; Printemps, T.; Bleuet, P.; Lorut, F.

    2015-01-15

    X-ray tomography is widely used in materials science. However, X-ray scanners are often based on polychromatic radiation that creates artifacts such as dark streaks. We show this artifact is not always due to beam hardening. It may appear when scanning samples with high-Z elements inside a low-Z matrix because of the high-Z element absorption edge: X-rays whose energy is above this edge are strongly absorbed, violating the exponential decay assumption for reconstruction algorithms and generating dark streaks. A method is proposed to limit the absorption edge effect and is applied on a microelectronic case to suppress dark streaks between interconnections.

  7. Correction of absorption-edge artifacts in polychromatic X-ray tomography in a scanning electron microscope for 3D microelectronics.

    PubMed

    Laloum, D; Printemps, T; Lorut, F; Bleuet, P

    2015-01-01

    X-ray tomography is widely used in materials science. However, X-ray scanners are often based on polychromatic radiation that creates artifacts such as dark streaks. We show this artifact is not always due to beam hardening. It may appear when scanning samples with high-Z elements inside a low-Z matrix because of the high-Z element absorption edge: X-rays whose energy is above this edge are strongly absorbed, violating the exponential decay assumption for reconstruction algorithms and generating dark streaks. A method is proposed to limit the absorption edge effect and is applied on a microelectronic case to suppress dark streaks between interconnections.

  8. Sulfur speciation in heavy petroleums: Information from X-ray absorption near-edge structure

    NASA Astrophysics Data System (ADS)

    Waldo, Geoffrey S.; Carlson, Robert M. K.; Moldowan, J. Michael; Peters, Kenneth E.; Penner-hahn, James E.

    1991-03-01

    The chemical speciation of sulfur in heavy petroleums, petroleum source rock extracts, and source rock pyrolysis products was studied using X-ray absorption near-edge structure (XANES) spectroscopy. The good energy resolution (ca. 0.5 eV) at the sulfur K edge and the strong dependence of XANES on the sulfur environment combine to give excellent sensitivity to changes in the electronic and structural environment of the sulfur. This has permitted identification and approximate quantitation of different classes of sulfur-containing compounds (e.g., sulfur, sulfides (including disulfides and polysulfides as a group), thiophenes, sulfoxides, sulfones, sulfinic acids, sulfonic acids, and sulfate) in a series of petroleums and petroleum source rocks. Our results indicate that the sulfur speciation of geological samples can be correlated with differences in source depositional environment, thermal maturity, and aromaticity. We report organosulfur compositions for the asphaltene, maltene, and liquid Chromatographie fractions of two sulfur-rich oils. In addition, we find that the organosulfur species in some, but not all, oils are subject to oxidation upon storage and thus may also be susceptible to oxidation in shallow reservoirs exposed to oxic waters. This work illustrates the utility of XANES as a direct spectroscopic probe for the quantitative determination of sulfur species in geological samples.

  9. Li K-edge X-ray absorption near edge structure spectra for a library of lithium compounds applied in lithium batteries

    NASA Astrophysics Data System (ADS)

    Wang, Dongniu; Zuin, Lucia

    2017-01-01

    Lithium ion batteries (LIB) have achieved great success as energy supply systems in portable devices and in electrical vehicles. Identifying the local chemical structures of elemental lithium in lithium compounds is beneficial for improving understanding of battery components and performance. Herein, a library of Li K-edge X-ray absorption near edge structure (XANES) of lithium compounds relevant to Li-ion batteries is reported. Materials described include lithium metals (anode), Li-containing cathodes, electrolytes and solid electrolyte interphase (SEI). The results illustrate the characteristic spectral features stemming from the various electronic structures and chemical environment of lithium atoms for each and every possible battery component. XANES spectra of Sn based anode after discharging reveal the appearance of Li2CO3 on electrode surface. X-ray damage on sensitive lithium species is also assessed; the results reveal that more attention should be paid to irradiation effects to conduct XANES measurements for battery materials properly.

  10. Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins

    SciTech Connect

    Szilagyi, Robert K. . E-mail: Szilagyi@Montana.EDU; Schwab, David E.

    2005-04-29

    X-ray absorption spectroscopy at the sulfur K-edge (2.4-2.6 keV) provides a sensitive and specific technique to identify S-nitroso compounds, which have significance in nitric oxide-based cell signaling. Unique spectral features clearly distinguish the S-nitroso-form of a cysteine residue from the sulfhydryl-form or from a methionine thioether. Comparison of the sulfur K-edge spectra of thiolate, thiol, thioether, and S-nitroso thiolate compounds indicates high sensitivity of energy positions and intensities of XAS pre-edge features as determined by the electronic environment of the sulfur absorber. A new experimental setup is being developed for reaching the in vivo concentration range of S-nitroso thiol levels in biological samples.

  11. An X-ray Absorption Edge Detector for High-Resolution Measurement of Undulator Effective K-Parameter

    SciTech Connect

    Yang, B.; Galayda, J.N.; /SLAC

    2007-03-07

    The spectrum of angle-integrated undulator radiation displays a sharp edge at every harmonic photon energy. A technique utilizing this feature to measure minute changes in K-parameters of an undulator in a free-electron laser has been proposed. To date, this technique requires the use of crystal monochromators as bandpass filters whose energy centroid depends on the incident angle of the x-ray beam. In this work we propose to use the absorption edge of an appropriate element as an energy-selective detector whose response is truly independent of the angle of the x-ray beam, and hence independent of electron beam direction and emittance. We will discuss the basic design concept of the detection system and illustrate its projected performance with computer simulations.

  12. Experiment to Determine the Absorption Coefficient of Gamma Rays as a Function of Energy.

    ERIC Educational Resources Information Center

    Ouseph, P. J.; And Others

    1982-01-01

    Simpler than x-ray diffractometer experiments, the experiment described illustrates certain concepts regarding the interaction of electromagnetic rays with matter such as the exponential decrease in the intensity with absorber thickness, variation of the coefficient of absorption with energy, and the effect of the K-absorption edge on the…

  13. Shift of optical absorption edge in SnO2 films with high concentrations of nitrogen grown by chemical vapor deposition

    NASA Astrophysics Data System (ADS)

    Jiang, Jie; Lu, Yinmei; Meyer, Bruno K.; Hofmann, Detlev M.; Eickhoff, Martin

    2016-06-01

    The optical and electrical properties of n-type SnO2 films with high concentrations of nitrogen (SnO2:N) grown by chemical vapor deposition are studied. The carrier concentration increases from 4.1 × 1018 to 3.9 × 1019 cm-3 and the absorption edge shifts from 4.26 to 4.08 eV with increasing NH3 flow rate. Typical Urbach tails were observed from the absorption spectra and the Urbach energy increases from 0.321 to 0.526 eV with increasing NH3 flow rate. An "effective" absorption edge of about 4.61 eV was obtained for all investigated samples from fitting the extrapolations of the Urbach tails. Burstein-Moss effect, electron-impurity, and electron-electron interactions are shown to play a minor role for the shift of the absorption edges in SnO2:N thin films.

  14. Iron speciation in human cancer cells by K-edge total reflection X-ray fluorescence-X-ray absorption near edge structure analysis

    NASA Astrophysics Data System (ADS)

    Polgári, Zs.; Meirer, F.; Sasamori, S.; Ingerle, D.; Pepponi, G.; Streli, C.; Rickers, K.; Réti, A.; Budai, B.; Szoboszlai, N.; Záray, G.

    2011-03-01

    X-ray absorption near edge structure (XANES) analysis in combination with synchrotron radiation induced total reflection X-ray fluorescence (SR-TXRF) acquisition was used to determine the oxidation state of Fe in human cancer cells and simultaneously their elemental composition by applying a simple sample preparation procedure consisting of pipetting the cell suspension onto the quartz reflectors. XANES spectra of several inorganic and organic iron compounds were recorded and compared to that of different cell lines. The XANES spectra of cells, independently from the phase of cell growth and cell type were very similar to that of ferritin, the main Fe store within the cell. The spectra obtained after CoCl 2 or NiCl 2 treatment, which could mimic a hypoxic state of cells, did not differ noticeably from that of the ferritin standard. After 5-fluorouracil administration, which could also induce an oxidative-stress in cells, the absorption edge position was shifted toward higher energies representing a higher oxidation state of Fe. Intense treatment with antimycin A, which inhibits electron transfer in the respiratory chain, resulted in minor changes in the spectrum, resembling rather the N-donor Fe-α,α'-dipyridyl complex at the oxidation energy of Fe(III), than ferritin. The incorporation of Co and Ni in the cells was followed by SR-TXRF measurements.

  15. Near-Edge X-ray Absorption Fine Structure Spectroscopy of Diamondoid Thiol Monolayers on Gold

    SciTech Connect

    Willey, T M; Fabbri, J; Lee, J I; Schreiner, P; Fokin, A A; Tkachenko, B A; Fokina, N A; Dahl, J; Carlson, B; Vance, A L; Yang, W; Terminello, L J; van Buuren, T; Melosh, N

    2007-11-27

    Diamondoids, hydrocarbon molecules with cubic-diamond-cage structures, have unique properties with potential value for nanotechnology. The availability and ability to selectively functionalize this special class of nanodiamond materials opens new possibilities for surface-modification, for high-efficiency field emitters in molecular electronics, as seed crystals for diamond growth, or as robust mechanical coatings. The properties of self-assembled monolayers (SAMs) of diamondoids are thus of fundamental interest for a variety of emerging applications. This paper presents the effects of thiol substitution position and polymantane order on diamondoid SAMs on gold using near-edge X-ray absorption fine structure spectroscopy (NEXAFS) and X-ray photoelectron spectroscopy (XPS). A framework to determine both molecular tilt and twist through NEXAFS is presented and reveals highly ordered diamondoid SAMs, with the molecular orientation controlled by the thiol location. C 1s and S 2p binding energies are lower in adamantane thiol than alkane thiols on gold by 0.67 {+-} 0.05 eV and 0.16 {+-} 0.04 eV respectively. These binding energies vary with diamondoid monolayer structure and thiol substitution position, consistent with different amounts of steric strain and electronic interaction with the substrate. This work demonstrates control over the assembly, in particular the orientational and electronic structure, providing a flexible design of surface properties with this exciting new class of diamond clusters.

  16. Vanadium K-edge X-ray absorption spectroscopy of bromoperoxidase from Ascophyllum nodosum

    SciTech Connect

    Arber, J.M.; de Boer, E.; Garner, C.D.; Hasnain, S.S.; Wever, R. )

    1989-09-19

    Bromoperoxidase from Ascophyllum nodusum was the first vanadium-containing enzyme to be isolated. X-ray absorption spectra have now been collected in order to investigate the coordination of vanadium in the native, native plus bromide, native plus hydrogen peroxide, and dithionite-reduced forms of the enzyme. The edge and X-ray absorption near-edge structures show that, in the four samples studied, it is only on reduction of the native enzyme that the metal site is substantially altered. In addition, these data are consistent with the presence of vanadium(IV) in the reduced enzyme and vanadium(V) in the other samples. Extended X-ray absorption fine structure data confirm that there are structural changes at the metal site on reduction of the native enzyme, notably a lengthening of the average inner-shell distance, and the presence of terminal oxygen together with histidine and oxygen-donating residues.

  17. Edge-enhanced imaging obtained with very broad energy band x-rays

    SciTech Connect

    Taibi, A.; Cardarelli, P.; Di Domenico, G.; Marziani, M.; Gambaccini, M.; Hanashima, T.; Yamada, H.

    2010-04-05

    We demonstrate both theoretically and experimentally that edge-enhancement effects are produced when objects, in contact with the x-ray detector, are imaged by using very broad x-ray spectra. Radiographs of thin Al objects have been obtained with a table-top synchrotron source which generates x-rays in the energy range from a few kilo-electron-volts up to 6 MeV. Edge-enhancement effects arise from the combination of x-ray absorption (kilo-electron-volt part of the spectrum) and secondary particle emission (mega-electron-volt part of the spectrum) within the sample. The exact contribution of absorption and emission profiles in the edge-enhanced images has been calculated via Monte Carlo simulation.

  18. Understanding the shrinkage of optical absorption edges of nanostructured Cd-Zn sulphide films for photothermal applications

    NASA Astrophysics Data System (ADS)

    Hossain, Md. Sohrab; Kabir, Humayun; Rahman, M. Mahbubur; Hasan, Kamrul; Bashar, Muhammad Shahriar; Rahman, Mashudur; Gafur, Md. Abdul; Islam, Shariful; Amri, Amun; Jiang, Zhong-Tao; Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.

    2017-01-01

    In this article Cd-Zn sulphide thin films deposited onto soda lime glass substrates via chemical bath deposition (CBD) technique were investigated for photovoltaic applications. The synthesized films were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), and ultraviolet visible (UV-vis) spectroscopic methodologies. A higher degree of crystallinity of the films was attained with the increase of film thicknesses. SEM micrographs exhibited a partial crystalline structure with a particulate appearance surrounded by the amorphous grain boundaries. The optical absorbance and absorption coefficient of the films were also enhanced significantly with the increase in film thicknesses. Optical band-gap analysis indicated a monotonic decrease in direct and indirect band-gaps with the increase of thicknesses of the films. The presence of direct and indirect transitional energies due to the exponential falling edges of the absorption curves may either be due to the lack of long-range order or to the existence of defects in the films. The declination of the optical absorption edges was also confirmed via Urbach energy and steepness parameters studies.

  19. Isotope effects in liquid water probed by transmission mode x-ray absorption spectroscopy at the oxygen K-edge.

    PubMed

    Schreck, Simon; Wernet, Philippe

    2016-09-14

    The effects of isotope substitution in liquid water are probed by x-ray absorption spectroscopy at the O K-edge as measured in transmission mode. Confirming earlier x-ray Raman scattering experiments, the D2O spectrum is found to be blue shifted with respect to H2O, and the D2O spectrum to be less broadened. Following the earlier interpretations of UV and x-ray Raman spectra, the shift is related to the difference in ground-state zero-point energies between D2O and H2O, while the difference in broadening is related to the difference in ground-state vibrational zero-point distributions. We demonstrate that the transmission-mode measurements allow for determining the spectral shapes with unprecedented accuracy. Owing in addition to the increased spectral resolution and signal to noise ratio compared to the earlier measurements, the new data enable the stringent determination of blue shift and broadening in the O K-edge x-ray absorption spectrum of liquid water upon isotope substitution. The results are compared to UV absorption data, and it is discussed to which extent they reflect the differences in zero-point energies and vibrational zero-point distributions in the ground-states of the liquids. The influence of the shape of the final-state potential, inclusion of the Franck-Condon structure, and differences between liquid H2O and D2O resulting from different hydrogen-bond environments in the liquids are addressed. The differences between the O K-edge absorption spectra of water from our transmission-mode measurements and from the state-of-the-art x-ray Raman scattering experiments are discussed in addition. The experimentally extracted values of blue shift and broadening are proposed to serve as a test for calculations of ground-state zero-point energies and vibrational zero-point distributions in liquid H2O and D2O. This clearly motivates the need for new calculations of the O K-edge x-ray absorption spectrum of liquid water.

  20. Isotope effects in liquid water probed by transmission mode x-ray absorption spectroscopy at the oxygen K-edge

    NASA Astrophysics Data System (ADS)

    Schreck, Simon; Wernet, Philippe

    2016-09-01

    The effects of isotope substitution in liquid water are probed by x-ray absorption spectroscopy at the O K-edge as measured in transmission mode. Confirming earlier x-ray Raman scattering experiments, the D2O spectrum is found to be blue shifted with respect to H2O, and the D2O spectrum to be less broadened. Following the earlier interpretations of UV and x-ray Raman spectra, the shift is related to the difference in ground-state zero-point energies between D2O and H2O, while the difference in broadening is related to the difference in ground-state vibrational zero-point distributions. We demonstrate that the transmission-mode measurements allow for determining the spectral shapes with unprecedented accuracy. Owing in addition to the increased spectral resolution and signal to noise ratio compared to the earlier measurements, the new data enable the stringent determination of blue shift and broadening in the O K-edge x-ray absorption spectrum of liquid water upon isotope substitution. The results are compared to UV absorption data, and it is discussed to which extent they reflect the differences in zero-point energies and vibrational zero-point distributions in the ground-states of the liquids. The influence of the shape of the final-state potential, inclusion of the Franck-Condon structure, and differences between liquid H2O and D2O resulting from different hydrogen-bond environments in the liquids are addressed. The differences between the O K-edge absorption spectra of water from our transmission-mode measurements and from the state-of-the-art x-ray Raman scattering experiments are discussed in addition. The experimentally extracted values of blue shift and broadening are proposed to serve as a test for calculations of ground-state zero-point energies and vibrational zero-point distributions in liquid H2O and D2O. This clearly motivates the need for new calculations of the O K-edge x-ray absorption spectrum of liquid water.

  1. General Method for Determination of the Surface Composition in Bimetallic Nanoparticle Catalysts from the L Edge X-ray Absorption Near-Edge Spectra

    SciTech Connect

    Wu, Tiapin; Childers, David; Gomez, Carolina; Karim, Ayman M.; Schweitzer, Neil; Kropf, Arthur; Wang, Hui; Bolin, Trudy B.; Hu, Yongfeng; Kovarik, Libor; Meyer, Randall; Miller, Jeffrey T.

    2012-10-08

    Bimetallic PtPd on silica nano-particle catalysts have been synthesized and their average structure determined by Pt L3 and Pd K-edge extended X-ray absorption finestructure (EXAFS) spectroscopy. The bimetallic structure is confirmed from elemental line scans by STEM for the individual 1-2 nm sized particles. A general method is described to determine the surface composition in bimetallic nanoparticles even when both metals adsorb, for example, CO. By measuring the change in the L3 X-ray absorption near-edge structure (XANES) spectra with and without CO in bimetallic particles and comparing these changes to those in monometallic particles of known size the fraction of surface atoms can be determined. The turnover rates (TOR) and neopentane hydrogenolysis and isomerization selectivities based on the surface composition suggest that the catalytic and spectroscopic properties are different from those in monometallic nano-particle catalysts. At the same neo-pentane conversion, the isomerization selectivity is higher for the PtPd catalyst while the TOR is lower than that of both Pt and Pd. As with the catalytic performance, the infrared spectra of adsorbed CO are not a linear combination of the spectra on monometallic catalysts. Density functional theory calculations indicate that the Pt-CO adsorption enthalpy increases while the Pd-CO bond energy decreases. The ability to determine the surface composition allows for a better understanding of the spectroscopic and catalytic properties of bimetallic nanoparticle catalysts.

  2. Direct Correlation Between Aromatization of Kerogen in Organic Shales during Maturation and Its Visible Absorption Edge

    NASA Astrophysics Data System (ADS)

    Ferralis, N.; Liu, Y.; Pomerantz, A.; Grossman, J.

    2014-12-01

    The evolution of the electronic visible-range optical absorption edge of isolated kerogens type 1, 2 (from organic shales) and 3 is characterized by diffuse reflectance UV-Visible absorption spectroscopy. The functional form of the electronic absorption edge for all kerogens measured is in excellent agreement with the "Urbach tail" phenomenology. The Urbach decay width extracted from the exponential fit within the visible range is strongly correlated with the aliphatic/aromatic ratio in isolated kerogen, regardless of the kerogen type. The direct correlation is confirmed by density functional theory calculations on proxy ensemble models of kerogen. The correlation of the decay width with conventional maturity indicators such as vitrinite reflectance is found to be good within a particular kerogen type, but not consistent across different kerogen types. This is explained in terms of the evolution of the population of aromatic constituents in kerogen, which is instead directly measured through the Urbach decay. The optical absorption edge and the Urbach decay width are therefore presented as excellent candidates for the evaluation of thermal maturity in kerogen.

  3. Small copper clusters studied by x-ray absorption near-edge structure

    NASA Astrophysics Data System (ADS)

    Oyanagi, H.; Sun, Z. H.; Jiang, Y.; Uehara, M.; Nakamura, H.; Yamashita, K.; Orimoto, Y.; Zhang, L.; Lee, C.; Fukano, A.; Maeda, H.

    2012-04-01

    The local structure of copper nanoparticles grown in organic solution by reducing Cu(II) hexafluoroacetylacetonate [Cu(hfac)2] was studied as-grown by the Cu K-edge x-ray absorption near-edge structure (XANES). Comparison of the experimental XANES spectra with reference materials indicated small copper clusters are formed by ligand-exchange with oleylamine and subsequent reducing by diphenylsilane. The multiple-scattering (MS) calculation for various model clusters consisting of 13-135 atoms suggests that small (13-19 atom) Cu clusters are stabilized without a large deformation.

  4. Mn K-edge X-ray absorption studies of oxo- and hydroxo-manganese(IV) complexes: experimental and theoretical insights into pre-edge properties.

    PubMed

    Leto, Domenick F; Jackson, Timothy A

    2014-06-16

    Mn K-edge X-ray absorption spectroscopy (XAS) was used to gain insights into the geometric and electronic structures of [Mn(II)(Cl)2(Me2EBC)], [Mn(IV)(OH)2(Me2EBC)](2+), and [Mn(IV)(O)(OH)(Me2EBC)](+), which are all supported by the tetradentate, macrocyclic Me2EBC ligand (Me2EBC = 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane). Analysis of extended X-ray absorption fine structure (EXAFS) data for [Mn(IV)(O)(OH)(Me2EBC)](+) revealed Mn-O scatterers at 1.71 and 1.84 Å and Mn-N scatterers at 2.11 Å, providing the first unambiguous support for the formulation of this species as an oxohydroxomanganese(IV) adduct. EXAFS-determined structural parameters for [Mn(II)(Cl)2(Me2EBC)] and [Mn(IV)(OH)2(Me2EBC)](2+) are consistent with previously reported crystal structures. The Mn pre-edge energies and intensities of these complexes were examined within the context of data for other oxo- and hydroxomanganese(IV) adducts, and time-dependent density functional theory (TD-DFT) computations were used to predict pre-edge properties for all compounds considered. This combined experimental and computational analysis revealed a correlation between the Mn-O(H) distances and pre-edge peak areas of Mn(IV)═O and Mn(IV)-OH complexes, but this trend was strongly modulated by the Mn(IV) coordination geometry. Mn 3d-4p mixing, which primarily accounts for the pre-edge intensities, is not solely a function of the Mn-O(H) bond length; the coordination geometry also has a large effect on the distribution of pre-edge intensity. For tetragonal Mn(IV)═O centers, more than 90% of the pre-edge intensity comes from excitations to the Mn═O σ* MO. Trigonal bipyramidal oxomanganese(IV) centers likewise feature excitations to the Mn═O σ* molecular orbital (MO) but also show intense transitions to 3dx(2)-y(2) and 3dxy MOs because of enhanced 3d-4px,y mixing. This gives rise to a broader pre-edge feature for trigonal Mn(IV)═O adducts. These results underscore the importance of

  5. Mn K-Edge X-ray Absorption Studies of Oxo- and Hydroxo-manganese(IV) Complexes: Experimental and Theoretical Insights into Pre-Edge Properties

    PubMed Central

    2015-01-01

    Mn K-edge X-ray absorption spectroscopy (XAS) was used to gain insights into the geometric and electronic structures of [MnII(Cl)2(Me2EBC)], [MnIV(OH)2(Me2EBC)]2+, and [MnIV(O)(OH)(Me2EBC)]+, which are all supported by the tetradentate, macrocyclic Me2EBC ligand (Me2EBC = 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane). Analysis of extended X-ray absorption fine structure (EXAFS) data for [MnIV(O)(OH)(Me2EBC)]+ revealed Mn–O scatterers at 1.71 and 1.84 Å and Mn–N scatterers at 2.11 Å, providing the first unambiguous support for the formulation of this species as an oxohydroxomanganese(IV) adduct. EXAFS-determined structural parameters for [MnII(Cl)2(Me2EBC)] and [MnIV(OH)2(Me2EBC)]2+ are consistent with previously reported crystal structures. The Mn pre-edge energies and intensities of these complexes were examined within the context of data for other oxo- and hydroxomanganese(IV) adducts, and time-dependent density functional theory (TD-DFT) computations were used to predict pre-edge properties for all compounds considered. This combined experimental and computational analysis revealed a correlation between the Mn–O(H) distances and pre-edge peak areas of MnIV=O and MnIV–OH complexes, but this trend was strongly modulated by the MnIV coordination geometry. Mn 3d-4p mixing, which primarily accounts for the pre-edge intensities, is not solely a function of the Mn–O(H) bond length; the coordination geometry also has a large effect on the distribution of pre-edge intensity. For tetragonal MnIV=O centers, more than 90% of the pre-edge intensity comes from excitations to the Mn=O σ* MO. Trigonal bipyramidal oxomanganese(IV) centers likewise feature excitations to the Mn=O σ* molecular orbital (MO) but also show intense transitions to 3dx2–y2 and 3dxy MOs because of enhanced 3d-4px,y mixing. This gives rise to a broader pre-edge feature for trigonal MnIV=O adducts. These results underscore the importance of reporting experimental pre-edge areas

  6. Extension to Low Energies (<7keV) of High Pressure X-Ray Absorption Spectroscopy

    SciTech Connect

    Itie, J.-P.; Flank, A.-M.; Lagarde, P.; Idir, M.; Polian, A.; Couzinet, B.

    2007-01-19

    High pressure x-ray absorption has been performed down to 3.6 keV, thanks to the new LUCIA beamline (SLS, PSI) and to the use of perforated diamonds or Be gasket. Various experimental geometries are proposed, depending on the energy of the edge and on the concentration of the studied element. A few examples will be presented: BaTiO3 at the titanium K edge, Zn0.95 Mn0.05O at the manganese K edge, KCl at the potassium K edge.

  7. Intracellular nanoparticles mass quantification by near-edge absorption soft X-ray nanotomography

    PubMed Central

    Conesa, Jose Javier; Otón, Joaquín; Chiappi, Michele; Carazo, Jose María; Pereiro, Eva; Chichón, Francisco Javier; Carrascosa, José L.

    2016-01-01

    We used soft X-ray three-dimensional imaging to quantify the mass of superparamagnetic iron oxide nanoparticles (SPION) within whole cells, by exploiting the iron oxide differential absorption contrast. Near-edge absorption soft X-ray nanotomography (NEASXT) combines whole-cell 3D structure determination at 50 nm resolution, with 3D elemental mapping and high throughput. We detected three-dimensional distribution of SPIONs within cells with 0.3 g/cm3 sensitivity, sufficient for detecting the density corresponding to a single nanoparticle. PMID:26960695

  8. Virtual edge illumination and one dimensional beam tracking for absorption, refraction, and scattering retrieval

    SciTech Connect

    Vittoria, Fabio A. Diemoz, Paul C.; Endrizzi, Marco; Olivo, Alessandro; Wagner, Ulrich H.; Rau, Christoph; Robinson, Ian K.

    2014-03-31

    We propose two different approaches to retrieve x-ray absorption, refraction, and scattering signals using a one dimensional scan and a high resolution detector. The first method can be easily implemented in existing procedures developed for edge illumination to retrieve absorption and refraction signals, giving comparable image quality while reducing exposure time and delivered dose. The second method tracks the variations of the beam intensity profile on the detector through a multi-Gaussian interpolation, allowing the additional retrieval of the scattering signal.

  9. Cyclic voltammetry and near edge X-ray absorption fine structure spectroscopy at the Ag L3-edge on electrochemical halogenation of Ag layers on Au(111)

    NASA Astrophysics Data System (ADS)

    Endo, Osamu; Nakamura, Masashi

    2011-05-01

    One to three layers of Ag grown on a Au(111) electrode were studied by cyclic voltammetry in chloride and bromide solutions and by ex-situ near-edge X-ray absorption fine structure spectroscopy at the Ag L3-edge (Ag L3-NEXAFS). The one and two layers obtained by underpotential deposition exhibited reduced intensity at the absorption edge in the Ag L3-NEXAFS spectra, which suggests the gain of d-electrons in these layers. The cyclic voltammograms and the Ag L3-NEXAFS spectra indicate that the second and third layers of Ag halogenated at positive potentials, whereas the first layer remained in metallic form.

  10. Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

    SciTech Connect

    Ward, Jesse D.; Bowden, Mark; Tom Resch, C.; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.

    2017-01-01

    Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Non-destructive chemical analyses of these compounds is important for process and environmental monitoring and X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. These compounds have unique spectral signatures that can be used to identify unknown samples.

  11. Iron L-Edge Absorption Spectroscopy of Iron Pentacarbonyl and Ferrocene in the Gas Phase.

    PubMed

    Godehusen, Kai; Richter, Tobias; Zimmermann, Peter; Wernet, Philippe

    2017-01-12

    Fe L-edge X-ray absorption spectra of gas-phase iron pentacarbonyl and ferrocene measured in total-ion yield mode are reported. Comparison to previously published spectra of free iron atoms and gaseous iron chloride demonstrates how the interplay of local atomic multiplet effects and orbital interactions in the metal-ligand bonds varies for the different systems. We find changes in the degree of metal-ligand covalency to be reflected in the measured 2p absorption onset. Orbital- or state-specific fragmentation is furthermore investigated in iron pentacarbonyl and ferrocene by analyzing the partial-ion-yield spectra at the Fe L-edge. Strong dependence of the yields of different fragments is observed in ferrocene in contrast to iron pentacarbonyl. This difference is attributed to the different degrees to which the 2p core hole is screened in the two systems and to which charge is rearranged in the Auger final states. We provide experimental benchmark spectra for new ab initio approaches for calculating metal L-edge absorption spectra of metal complexes.

  12. Reduced chromium in olivine grains from lunar basalt 15555 - X-ray Absorption Near Edge Structure (XANES)

    NASA Technical Reports Server (NTRS)

    Sutton, S. R.; Jones, K. W.; Gordon, B.; Rivers, M. L.; Bajt, S.; Smith, J. V.

    1993-01-01

    The oxidation state of Cr in 200-micron regions within individual lunar olivine and pyroxene grains from lunar basalt 15555 was inferred using X-ray Absorption Near Edge Structure (XANES). Reference materials had previously been studied by optical absorption spectroscopy and included Cr-bearing borosilicate glasses synthesized under controlled oxygen fugacity and Cr-doped olivines. The energy dependence of XANES spectral features defined by these reference materials indicated that Cr is predominantly divalent in the lunar olivine and trivalent in the pyroxene. These results, coupled with the apparent f(02)-independence of partitioning coefficients for Cr into olivine, imply that the source magma was dominated by divalent Cr at the time of olivine crystallization.

  13. Atomic form factors and photoelectric absorption cross-sections near absorption edges in the soft X-ray region

    SciTech Connect

    Chantler, C.

    2006-11-09

    Reliable knowledge of the complex X-ray form factor [Re(f) and Im(f)] and the photoelectric attenuation coefficient ({delta}{sub PE}) is required for crystallography, medical diagnosis, radiation safety and XAFS studies. Key discrepancies in earlier theoretical work are due to the smoothing of edge structure, the use of non-relativistic wave functions, and the lack of appropriate convergence of wave functions. These discrepancies lead to significant corrections for most comprehensive (i.e. all-Z) tabulations. This work has led to a major comprehensive database tabulation [Chantler, C. T. (2000). J. Phys. Chem. Ref. Data, 29, 597-1048] which serves as a sequel and companion to earlier relativistic Dirac-Fock computations [Chantler, C. T. (1995). J. Phys. Chem. Ref. Data, 24, 71-643]. The paper finds that earlier work needs improvement in the near-edge region for soft X-ray energies, and derives new theoretical results of substantially higher accuracy in near-edge soft X-ray regions. Fine grids near edges are tabulated demonstrating the current comparison with alternate theory and with available experimental data. The best experimental data and the observed experimental structure as a function of energy are strong indicators of the validity of the current approach. New developments in experimental measurement hold great promise in making critical comparisons with theory in the near future.

  14. Atomic form factors and photoelectric absorption cross-sections near absorption edges in the soft X-ray region

    SciTech Connect

    Chantler, C.T.

    2003-01-24

    Reliable knowledge of the complex X-ray form factor [Re(f) and Im(f)] and the photoelectric attenuation coefficient ({sigma}PE) is required for crystallography, medical diagnosis, radiation safety and XAFS studies. Key discrepancies in earlier theoretical work are due to the smoothing of edge structure, the use of non-relativistic wave functions, and the lack of appropriate convergence of wave functions. These discrepancies lead to significant corrections for most comprehensive (i.e. all-Z) tabulations. This work has led to a major comprehensive database tabulation [Chantler, C. T. (2000). J. Phys. Chem. Ref. Data, 29, 597-1048] which serves as a sequel and companion to earlier relativistic Dirac-Fock computations [Chantler, C. T. (1995). J. Phys. Chem. Ref. Data, 24, 71-643]. The paper finds that earlier work needs improvement in the near-edge region for soft X-ray energies, and derives new theoretical results of substantially higher accuracy in near-edge soft X-ray regions. Fine grids near edges are tabulated demonstrating the current comparison with alternate theory and with available experimental data. The best experimental data and the observed experimental structure as a function of energy are strong indicators of the validity of the current approach. New developments in experimental measurement hold great promise in making critical comparisons with theory in the near future. This work forms the latest component of the FFAST NIST database [http://physics.nist.gov/PhysRefData/FFast02/Text/cover.html].

  15. Understanding Energy Absorption Behaviors of Nanoporous Materials

    DTIC Science & Technology

    2008-05-23

    nanopore surface transfers from wettable to non- wettable . Under this condition, water molecules cannot enter the nanopores spontaneously. A...2 and the molecular weight of 106.17. Under ambient condition, the nanoporous carbon was non- wettable to p-Xylene, and thus the liquid cannot be...for nominally wettable nanochannel walls, would be dominant. F. Developing Solid-Like Energy Absorption Systems If the molecular size of the

  16. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

    PubMed

    Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena

    2013-12-28

    X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.

  17. Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Ward, Jesse D.; Bowden, Mark; Tom Resch, C.; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.

    2017-01-01

    Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Chemical analyses of these compounds are important for process and environmental monitoring. X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. The effect of hydration state on the sample, a potential complication in interpreting oxygen K-edge spectra, is discussed. These compounds have unique spectral signatures that can be used to identify unknown samples.

  18. Identification of Uranyl Minerals Using Oxygen K-Edge X Ray Absorption Spectroscopy

    SciTech Connect

    Ward, Jesse D.; Bowden, Mark E.; Resch, Charles T.; Smith, Steven C.; McNamara, Bruce K.; Buck, Edgar C.; Eiden, Gregory C.; Duffin, Andrew M.

    2016-03-01

    Uranium analysis is consistently needed throughout the fuel cycle, from mining to fuel fabrication to environmental monitoring. Although most of the world’s uranium is immobilized as pitchblende or uraninite, there exists a plethora of secondary uranium minerals, nearly all of which contain the uranyl cation. Analysis of uranyl compounds can provide clues as to a sample’s facility of origin and chemical history. X-ray absorption spectroscopy is one technique that could enhance our ability to identify uranium minerals. Although there is limited chemical information to be gained from the uranium X-ray absorption edges, recent studies have successfully used ligand NEXAFS to study the physical chemistry of various uranium compounds. This study extends the use of ligand NEXAFS to analyze a suite of uranium minerals. We find that major classes of uranyl compounds (carbonate, oxyhydroxide, silicate, and phosphate) exhibit characteristic lineshapes in the oxygen K-edge absorption spectra. As a result, this work establishes a library of reference spectra that can be used to classify unknown uranyl minerals.

  19. Quantitative investigation of two metallohydrolases by X-ray absorption spectroscopy near-edge spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhao, W.; Chu, W. S.; Yang, F. F.; Yu, M. J.; Chen, D. L.; Guo, X. Y.; Zhou, D. W.; Shi, N.; Marcelli, A.; Niu, L. W.; Teng, M. K.; Gong, W. M.; Benfatto, M.; Wu, Z. Y.

    2007-09-01

    The last several years have witnessed a tremendous increase in biological applications using X-ray absorption spectroscopy (BioXAS), thanks to continuous advancements in synchrotron radiation (SR) sources and detector technology. However, XAS applications in many biological systems have been limited by the intrinsic limitations of the Extended X-ray Absorption Fine Structure (EXAFS) technique e.g., the lack of sensitivity to bond angles. As a consequence, the application of the X-ray absorption near-edge structure (XANES) spectroscopy changed this scenario that is now continuously changing with the introduction of the first quantitative XANES packages such as Minut XANES (MXAN). Here we present and discuss the XANES code MXAN, a novel XANES-fitting package that allows a quantitative analysis of experimental data applied to Zn K-edge spectra of two metalloproteins: Leptospira interrogans Peptide deformylase ( LiPDF) and acutolysin-C, a representative of snake venom metalloproteinases (SVMPs) from Agkistrodon acutus venom. The analysis on these two metallohydrolases reveals that proteolytic activities are correlated to subtle conformation changes around the zinc ion. In particular, this quantitative study clarifies the occurrence of the LiPDF catalytic mechanism via a two-water-molecules model, whereas in the acutolysin-C we have observed a different proteolytic activity correlated to structural changes around the zinc ion induced by pH variations.

  20. The effects of dust scattering on high-resolution X-ray absorption edge structure

    NASA Astrophysics Data System (ADS)

    Corrales, Lia; Garcia, Javier; Wilms, Joern; Baganoff, Frederick K.

    2016-04-01

    In high resolution X-ray spectroscopy, dust scattering significantly enhances the total extinction optical depth and alters the shape of photoelectric absorption edges. This effect is modulated by the dust grain size distribution, spatial location along the line of sight, and the imaging resolution of the X-ray telescope. We focus in particular on the Fe L-edge at 0.7 keV, fitting a template for the total extinction to the high resolution spectrum of three X-ray binaries from the Chandra archive: GX 9+9, XTE J1817-330, and Cyg X-1. In cases where dust is intrinsic to the source, a covering factor based on the angular extent of the dusty material must be applied to the extinction curve, regardless of imaging resolution. We discuss the various astrophysical cases in which scattering effects need to be taken into account.

  1. Near-edge X-ray absorption spectroscopy signature of image potential states in multilayer epitaxial graphene

    NASA Astrophysics Data System (ADS)

    Coelho, P. M.; dos Reis, D. D.; Matos, M. J. S.; Mendes-de-Sa, T. G.; Goncalves, A. M. B.; Lacerda, R. G.; Malachias, A.; Magalhaes-Paniago, R.

    2016-02-01

    Single layer behavior in multilayer epitaxial graphene has been a matter of intense investigation. This is due to the layer decoupling that occurs during growth of graphene on some types of substrates, such as carbon-terminated silicon carbide. We show here that near-edge X-ray absorption spectroscopy can be used to observe the signature of this decoupling. To this end, samples of multilayer graphene from silicon carbide sublimation were grown with different degrees of decoupling. Raman spectroscopy was used to infer the degree of structural decoupling. X-ray grazing-incidence diffraction and scanning tunneling microscopy showed that growth initiates with the presence of bilayer graphene commensurate structures, while layer decoupling is associated to the formation of incommensurate structures observed for longer sublimation time. Near-edge X-ray absorption spectroscopy was used to probe the electronic states above the Fermi energy. Besides the σ* and π* empty states, image potential states are observed and show a clear change of intensity as a function of incident angle. These image potential states evolve from a graphite- to graphene-like behavior as a function of growth time and can be used to infer the degree of structural coupling among layers.

  2. X-ray absorption near-edge structure of selenium in the Cu-In-Se system

    NASA Astrophysics Data System (ADS)

    Wolska, A.; Bacewicz, R.; Filipowicz, J.; Attenkofer, K.

    2001-05-01

    The x-ray absorption near edge structure (XANES) of selenium is investigated in the crystals with compositions from the pseudobinary cut line Cu2Se-In2Se3. This includes CuInSe2, indium-rich ternary compounds (Cu2In4Se7, CuIn3Se5, CuIn5Se8, CuIn7Se11) and α-In2Se3. The absorption at the K and L3/L2 edges of selenium has been measured using synchrotron radiation. Two theoretical approaches are used to the interpretation of the experimental data: the band structure calculation and the real-space multiple-scattering (RSMS) method. In the first one, the angular momentum projected densities of states at Se sites are calculated for CuInSe2 and α-In2Se3 for the energies up to 17 eV above the conduction band minimum by the LMTO-ASA method. The RSMS approach represented by the FEFF8 code is used to calculate the XANES spectra for the phases with tetragonal symmetry. Clusters up to 160 atoms are used in the calculations. The influence of different structural factors on the selenium XANES is studied.

  3. 14 CFR 23.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Reserve energy absorption drop test. 23.727... Construction Landing Gear § 23.727 Reserve energy absorption drop test. (a) If compliance with the reserve energy absorption requirement in § 23.723(b) is shown by free drop tests, the drop height may not be...

  4. 14 CFR 27.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Reserve energy absorption drop test. 27.727 Section 27.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION... Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted as...

  5. 14 CFR 29.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Reserve energy absorption drop test. 29.727 Section 29.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION....727 Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted...

  6. 14 CFR 23.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Reserve energy absorption drop test. 23.727... Construction Landing Gear § 23.727 Reserve energy absorption drop test. (a) If compliance with the reserve energy absorption requirement in § 23.723(b) is shown by free drop tests, the drop height may not be...

  7. 14 CFR 27.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Reserve energy absorption drop test. 27.727 Section 27.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION... Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted as...

  8. 14 CFR 29.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 14 Aeronautics and Space 1 2011-01-01 2011-01-01 false Reserve energy absorption drop test. 29.727 Section 29.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION....727 Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted...

  9. 14 CFR 27.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Reserve energy absorption drop test. 27.727 Section 27.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION... Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted as...

  10. 14 CFR 23.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Reserve energy absorption drop test. 23.727... Construction Landing Gear § 23.727 Reserve energy absorption drop test. (a) If compliance with the reserve energy absorption requirement in § 23.723(b) is shown by free drop tests, the drop height may not be...

  11. 14 CFR 23.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Reserve energy absorption drop test. 23.727... Construction Landing Gear § 23.727 Reserve energy absorption drop test. (a) If compliance with the reserve energy absorption requirement in § 23.723(b) is shown by free drop tests, the drop height may not be...

  12. 14 CFR 23.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Reserve energy absorption drop test. 23.727... Construction Landing Gear § 23.727 Reserve energy absorption drop test. (a) If compliance with the reserve energy absorption requirement in § 23.723(b) is shown by free drop tests, the drop height may not be...

  13. 14 CFR 29.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Reserve energy absorption drop test. 29.727 Section 29.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION....727 Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted...

  14. 14 CFR 27.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Reserve energy absorption drop test. 27.727 Section 27.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION... Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted as...

  15. 14 CFR 29.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 14 Aeronautics and Space 1 2012-01-01 2012-01-01 false Reserve energy absorption drop test. 29.727 Section 29.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION....727 Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted...

  16. 14 CFR 29.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 14 Aeronautics and Space 1 2014-01-01 2014-01-01 false Reserve energy absorption drop test. 29.727 Section 29.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION....727 Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted...

  17. 14 CFR 27.727 - Reserve energy absorption drop test.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 14 Aeronautics and Space 1 2013-01-01 2013-01-01 false Reserve energy absorption drop test. 27.727 Section 27.727 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION... Reserve energy absorption drop test. The reserve energy absorption drop test must be conducted as...

  18. Three Dimensional Mapping of Nicle Oxidation States Using Full Field Xray Absorption Near Edge Structure Nanotomography

    SciTech Connect

    Nelson, G.J.; Chu, Y.; Harris, W.M.; Izzo, J.R.; Grew, K.N., Chiu, W.K.S.; Yi, J.; Andrews, J.C.; Liu, Y., Pierro, P.

    2011-04-28

    The reduction-oxidation cycling of the nickel-based oxides in composite solid oxide fuel cells and battery electrodes is directly related to cell performance. A greater understanding of nickel redox mechanisms at the microstructural level can be achieved in part using transmission x-ray microscopy (TXM) to explore material oxidation states. X-ray nanotomography combined with x-ray absorption near edge structure (XANES) spectroscopy has been applied to study samples containing distinct regions of nickel and nickel oxide (NiO) compositions. Digitally processed images obtained using TXM demonstrate the three-dimensional chemical mapping and microstructural distribution capabilities of full-field XANES nanotomography.

  19. L-edge X-ray absorption studies of neptunium compounds

    NASA Astrophysics Data System (ADS)

    Bertram, S.; Kaindl, G.; Jové, J.; Pagès, M.

    1989-06-01

    The x-ray absorption near-edge structure (XANES) at the Np-L thresholds was investigated for Np compounds with formal valencies III to VII. At LIII, single and double-peaked white lines are observed corresponding to different final states that are populated through core excitation and 5f/ligand hybridization. For the non-metallic Np compounds studied, the weighted mean values of the LIII-XANES shifts relative to NpO2 exhibit a clear correlation with the isomer shifts of the 59-keV Mössbauer resonance of 237Np.

  20. AKARI observations of ice absorption bands towards edge-on young stellar objects

    NASA Astrophysics Data System (ADS)

    Aikawa, Y.; Kamuro, D.; Sakon, I.; Itoh, Y.; Terada, H.; Noble, J. A.; Pontoppidan, K. M.; Fraser, H. J.; Tamura, M.; Kandori, R.; Kawamura, A.; Ueno, M.

    2012-02-01

    Context. Circumstellar disks and envelopes of low-mass young stellar objects (YSOs) contain significant amounts of ice. Such icy material will evolve to become volatile components of planetary systems, such as comets in our solar system. Aims: To investigate the composition and evolution of circumstellar ice around low-mass young stellar objects (YSOs), we observed ice absorption bands in the near infrared (NIR) towards eight YSOs ranging from class 0 to class II, among which seven are associated with edge-on disks. Methods: We performed slit-less spectroscopic observations using the grism mode of the InfraRed Camera (IRC) on board AKARI, which enables us to obtain full NIR spectra from 2.5 μm to 5 μm, including the CO2 band and the blue wing of the H2O band, which are inaccessible from the ground. We developed procedures to carefully process the spectra of targets with nebulosity. The spectra were fitted with polynomial baselines to derive the absorption spectra. The molecular absorption bands were then fitted with the laboratory database of ice absorption bands, considering the instrumental line profile and the spectral resolution of the grism dispersion element. Results: Towards the class 0-I sources (L1527, IRC-L1041-2, and IRAS 04302), absorption bands of H2O, CO2, CO, and XCN are clearly detected. Column density ratios of CO2 ice and CO ice relative to H2O ice are 21-28% and 13-46%, respectively. If XCN is OCN-, its column density is as high as 2-6% relative to H2O ice. The HDO ice feature at 4.1 μm is tentatively detected towards the class 0-I sources and HV Tau. Non-detections of the CH-stretching mode features around 3.5 μm provide upper limits to the CH3OH abundance of 26% (L1527) and 42% (IRAS 04302) relative to H2O. We tentatively detect OCS ice absorption towards IRC-L1041-2. Towards class 0-I sources, the detected features should mostly originate in the cold envelope, while CO gas and OCN- could originate in the region close to the protostar

  1. Tailoring of absorption edge by thermal annealing in tin oxide thin films

    SciTech Connect

    Thakur, Anup; Gautam, Sanjeev; Kumar, Virender; Chae, K. H.; Lee, Ik-Jae; Shin, Hyun Joon

    2015-05-15

    Tin oxide (SnO{sub 2}) thin films were deposited by radio-frequency (RF) magnetron sputtering on silicon and glass substrates in different oxygen-to-argon gas-flow ratio (O{sub 2}-to-Ar = 0%, 10%, 50%). All films were deposited at room temperature and fixed working pressures, 10 mTorr. The X-ray diffraction (XRD) measurement suggests that all films were crystalline in nature except film deposited in argon environment. Thin films were annealed in air at 200 °C, 400 °C and 600 °C for two hours. All films were highly transparent except the film deposited only in the argon environment. It was also observed that transparency was improved with annealing due to decrease in oxygen vacancies. Atomic force microscopy (AFM), results showed that the surface of all the films were highly flat and smooth. Blue shift was observed in the absorption edge with annealing temperature. It was also observed that there was not big change in the absorption edge with annealing for films deposited in 10% and 50% oxygen-to-argon gas-flow ratio.

  2. Direct Determination of Oxidation States of Uranium in Mixed-Valent Uranium Oxides Using Total Reflection X-ray Fluorescence X-ray Absorption Near-Edge Spectroscopy.

    PubMed

    Sanyal, Kaushik; Khooha, Ajay; Das, Gangadhar; Tiwari, M K; Misra, N L

    2017-01-03

    Total reflection X-ray fluorescence (TXRF)-based X-ray absorption near-edge spectroscopy has been used to determine the oxidation state of uranium in mixed-valent U3O8 and U3O7 uranium oxides. The TXRF spectra of the compounds were measured using variable X-ray energies in the vicinity of the U L3 edge in the TXRF excitation mode at the microfocus beamline of the Indus-2 synchrotron facility. The TXRF-based X-ray absorption near-edge spectroscopy (TXRF-XANES) spectra were deduced from the emission spectra measured using the energies below and above the U L3 edge in the XANES region. The data processing using TXRF-XANES spectra of U(IV), U(V), and U(VI) standard compounds revealed that U present in U3O8 is a mixture of U(V) and U(VI), whereas U in U3O7 is mixture of U(IV) and U(VI). The results obtained in this study are similar to that reported in literature using the U M edge. The present study has demonstrated the possibility of application of TXRF for the oxidation state determination and elemental speciation of radioactive substances in a nondestructive manner with very small amount of sample requirement.

  3. Investigation of S H bonds in biologically important compounds by sulfur K-edge X-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Prange, A.; Dahl, C.; Trüper, H. G.; Behnke, M.; Hahn, J.; Modrow, H.; Hormes, J.

    2002-09-01

    X-ray Absorption Near Edge Structure (XANES) spectroscopy, often provides a direct correlation between observed resonances in the spectrum and molecular bonds in the sample. This can be used as a fingerprint for the presence of a given molecular environment of the absorber atom in a sample. As the white line is found at similar energy positions for S C and S H bonds, this approach is impossible when both types of bond are present simultaneously, as often in biological systems. To develop a criterium for the presence of S H bonds in such samples, reduced glutathione, reduced coenzyme A, cysteine and their corresponding oxidized forms were investigated using sulfur K-edge XANES, revealing a unique feature at 2 475.8 eV in the respective difference spectra. To correlate this structure to S H bonds, H2S and H2S2 were measured, whose difference spectrum also shows a structure at this energy position, whereas it is not present throughout a variety of C S C/C S S C environments. Theoretical investigations suggest its correlation to a Rydberg transition occurring in the case of a S H bond. Using this criterium, the presence of S H bonds is in the purple sulfur bacterium Allochromatium vinosum during oxidation of intracellular accumulated sulfur, is proved, as expected from biological considerations.

  4. AKARI observations of ice absorption bands towards edge-on YSOs

    NASA Astrophysics Data System (ADS)

    Aikawa, Y.; Kamuro, D.; Sakon, I.; Itoh, Y.; Noble, J. A.; Pontoppidan, K. M., Fraser, H. J.; Terada, H.; Tamura, M.; Kandori, R.; Kawamura, A.; Ueno, M.

    2011-05-01

    Circumstellar disks and envelopes of low-mass YSOs contain significant amounts of ice. Such icy material will evolve to volatile components of planetary systems, such as comets in our solar system. In order to investigate the composition and evolution of circumstellar ice around low-mass YSOs, we have observed ice absorption bands towards eight YSOs ranging from class 0 to class II, among which seven are associated with edge-on disks. Slit-less spectroscopic observations are performed using the grism mode of Infrared Camera (IRC) on board AKARI, which enables us to obtain full NIR spectra from 2.5 μm to 5 μm, including the CO_2 band and the blue wing of the H_2O band, which are not accessible from the ground. We developed procedures to reduce the spectra of targets with nebulosity. The spectra are fitted with polynomial baselines to derive the absorption spectra. Then we fit the molecular absorption bands with the laboratory spectra from the database, considering the instrumental line profile and the spectral resolution of the dispersion element. Towards the Class 0-I sources, absorption bands of H_2O, CO_2, CO and XCN (OCN^-) are clearly detected. Weak features of 13CO_2, HDO, the C-H band, and gaseous CO are detected as well. OCS ice absorption is tentatively detected towards IRC-L1041-2. The detected features would mostly originate in the cold envelope, while CO gas and OCN^- could originate in the region close to the protostar. Towards class II stars, H_2O ice band is detected. We also detected H_2O ice, CO_2 ice and tentative CO gas features of the foreground component of class II stars.

  5. Oxygen K-edge absorption spectra of small molecules in the gas phase

    SciTech Connect

    Yang, B.X.; Kirz, J.; Sham, T.K.

    1986-01-01

    The absorption spectra of O/sub 2/, CO, CO/sub 2/ and OCS have been recorded in a transmission mode in the energy region from 500 to 950 eV. Recent observation of EXAFS in these molecules is confirmed in this study. 7 refs., 3 figs.

  6. Mechanical Energy Absorption of Pectin Films

    NASA Astrophysics Data System (ADS)

    Zsivanovits, G.

    2007-04-01

    Pectin film samples were prepared from HM, LM and amidated pectins produced by CP Kelco and Danisco, with acidic and enzymatic de-esterification and amidation. The swelling of samples were indicated by hydration before the experiments for 24 h by PEG20000 solution, on known osmotic pressure, with Ca, Mg and K ions with different concentrations. Mechanical tests were followed by Stable Micro Systems penetrometer, with stress-relaxation method, in elastic deformation section. Results show, that the energy absorption depends on the pectin type, on the hydration and the ion concentration. Based on this type experiments it is possible to choose the best pectin type for different uses - as a packaging material in different occasions, or modeling pectin changes during physiological changing in the cell-wall etc.

  7. Parameters Influencing Sulfur Speciation in Environmental Samples Using Sulfur K-Edge X-Ray Absorption Near-Edge Structure

    PubMed Central

    Pongpiachan, Siwatt; Thumanu, Kanjana; Kositanont, Charnwit; Schwarzer, Klaus; Prietzel, Jörg; Hirunyatrakul, Phoosak; Kittikoon, Itthipon

    2012-01-01

    This paper aims to enhance the credibility of applying the sulfur K-edge XANES spectroscopy as an innovative “fingerprint” for characterizing environmental samples. The sensitivities of sulfur K-edge XANES spectra of ten sulfur compound standards detected by two different detectors, namely, Lytle detector (LyD) and Germanium detector (GeD), were studied and compared. Further investigation on “self-absorption” effect revealed that the maximum sensitivities of sulfur K-edge XANES spectra were achieved when diluting sulfur compound standards with boron nitride (BN) at the mixing ratio of 0.1%. The “particle-size” effect on sulfur K-edge XANES spectrum sensitivities was examined by comparing signal-to-noise ratios of total suspended particles (TSP) and particulate matter of less than 10 millionths of a meter (PM10) collected at three major cities of Thailand. The analytical results have demonstrated that the signal-to-noise ratios of sulfur K-edge XANES spectra were positively correlated with sulfate content in aerosols and negatively connected with particle sizes. The combination of hierarchical cluster analysis (HCA) and principal component analysis (PCA) has proved that sulfur K-edge XANES spectrum can be used to characterize German terrestrial soils and Andaman coastal sediments. In addition, this study highlighted the capability of sulfur K-edge XANES spectra as an innovative “fingerprint” to distinguish tsunami backwash deposits (TBD) from typical marine sediments (TMS). PMID:23193498

  8. NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy

    PubMed Central

    Silatani, Mahsa; Lima, Frederico A.; Penfold, Thomas J.; Rittmann, Jochen; Reinhard, Marco E.; Rittmann-Frank, Hannelore M.; Borca, Camelia; Grolimund, Daniel; Milne, Christopher J.; Chergui, Majed

    2015-01-01

    Diatomic ligands in hemoproteins and the way they bind to the active center are central to the protein’s function. Using picosecond Fe K-edge X-ray absorption spectroscopy, we probe the NO-heme recombination kinetics with direct sensitivity to the Fe-NO binding after 532-nm photoexcitation of nitrosylmyoglobin (MbNO) in physiological solutions. The transients at 70 and 300 ps are identical, but they deviate from the difference between the static spectra of deoxymyoglobin and MbNO, showing the formation of an intermediate species. We propose the latter to be a six-coordinated domed species that is populated on a timescale of ∼200 ps by recombination with NO ligands. This work shows the feasibility of ultrafast pump–probe X-ray spectroscopic studies of proteins in physiological media, delivering insight into the electronic and geometric structure of the active center. PMID:26438842

  9. NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy.

    PubMed

    Silatani, Mahsa; Lima, Frederico A; Penfold, Thomas J; Rittmann, Jochen; Reinhard, Marco E; Rittmann-Frank, Hannelore M; Borca, Camelia; Grolimund, Daniel; Milne, Christopher J; Chergui, Majed

    2015-10-20

    Diatomic ligands in hemoproteins and the way they bind to the active center are central to the protein's function. Using picosecond Fe K-edge X-ray absorption spectroscopy, we probe the NO-heme recombination kinetics with direct sensitivity to the Fe-NO binding after 532-nm photoexcitation of nitrosylmyoglobin (MbNO) in physiological solutions. The transients at 70 and 300 ps are identical, but they deviate from the difference between the static spectra of deoxymyoglobin and MbNO, showing the formation of an intermediate species. We propose the latter to be a six-coordinated domed species that is populated on a timescale of ∼ 200 ps by recombination with NO ligands. This work shows the feasibility of ultrafast pump-probe X-ray spectroscopic studies of proteins in physiological media, delivering insight into the electronic and geometric structure of the active center.

  10. Structural analysis of sulfur in natural rubber using X-ray absorption near-edge spectroscopy.

    PubMed

    Pattanasiriwisawa, Wanwisa; Siritapetawee, Jaruwan; Patarapaiboolchai, Orasa; Klysubun, Wantana

    2008-09-01

    X-ray absorption near-edge spectroscopy (XANES) has been applied to natural rubber in order to study the local environment of sulfur atoms in sulfur crosslinking structures introduced in the vulcanization process. Different types of chemical accelerators in conventional, semi-efficient and efficient vulcanization systems were investigated. The experimental results show the good sensitivity and reproducibility of XANES to characterize the local geometry and electronic environment of the sulfur K-shell under various conditions of vulcanization and non-vulcanization of natural rubber. Several applications of XANES in this study demonstrate an alternative way of identifying sulfur crosslinks in treated natural rubber based on differences in their spectra and oxidation states.

  11. Prediction of High-Valent Iron K-edge Absorption Spectra by Time-Dependent Density Functional Theory

    PubMed Central

    Chandrasekaran, P.; Stieber, S. Chantal E.; Collins, Terrence J.; Que, Lawrence; Neese, Frank; DeBeer, Serena

    2011-01-01

    In recent years a number of high-valent iron intermediates have been identified as reactive species in iron-containing metalloproteins. Inspired by the interest in these highly reactive species, chemists have synthesized Fe(IV) and Fe(V) model complexes with terminal oxo or nitrido groups, as well as a rare example of an Fe(VI)-nitrido species. In all these cases, X-ray absorption spectroscopy has played a key role in the identification and characterization of these species, with both the energy and intensity of the pre-edge features providing spectroscopic signatures for both the oxidation state and the local site geometry. Here we build on a time-dependent DFT methodology for the prediction of Fe K- pre-edge features, previously applied to ferrous and ferric complexes, and extend it to a range of Fe(IV), Fe(V) and Fe(VI) complexes. The contributions of oxidation state, coordination environment and spin state to the spectral features are discussed. These methods are then extended to calculate the spectra of the heme active site of P450 Compound II and the non-heme active site of TauD. The potential for using these methods in a predictive manner is highlighted. PMID:21956429

  12. Evaluation of iron-containing carbon nanotubes by near edge X-ray absorption technique

    NASA Astrophysics Data System (ADS)

    Osorio, A. G.; Bergmann, C. P.

    2015-10-01

    The synthesis of carbon nanotubes (CNTs) via Chemical Vapor Deposition method with ferrocene results in CNTs filled with Fe-containing nanoparticles. The present work proposes a novel route to characterize the Fe phases in CNTs inherent to the synthesis process. CNTs were synthesized and, afterwards, the CNTs were heat treated at 1000 °C for 20 min in an inert atmosphere during a thermogravimetric experiment. X-Ray Absorption Spectroscopy (XAS) experiments were performed on the CNTs before and after the heat treatment and, also, during the heat treatment, e.g., in situ tests were performed while several Near-Edge X-Ray Absorption (XANES) spectra were collected during the heating of the samples. The XAS technique was successfully applied to evaluate the phases encapsulated by CNTs. Phase transformations of the Fe-based nanoparticles were also observed from iron carbide to metallic iron when the in situ experiments were performed. Results also indicated that the applied synthesis method guarantees that Fe phases are not oxidize. In addition, the results show that heat treatment under inert atmosphere can control which phase remains encapsulated by the CNTs.

  13. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution.

    PubMed

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5'-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5'-monophosphate, and adenosine 5'-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  14. Interaction of Nanostructured Calcium Silicate Hydrate with Ibuprofen Drug Molecules: X-ray Absorption Near Edge Structure (XANES) Study at the Ca, Si and O K-edge

    NASA Astrophysics Data System (ADS)

    Guo, X. X.; Sham, T. K.; Zhu, Y. J.; Hu, Y. F.

    2013-04-01

    Mesoporous calcium silicate hydrate (CSH) nanostructure has been proven to be bioactive and biocompatible, and has a bright future in the application of bone treatment among other applications. X-ray absorption near edge structure (XANES) is a powerful tool for the study of the interactions of calcium silicate hydrates with drug molecules because it is element specific and it probes the unoccupied electronic states. Herein, we report the use of the calcium, silicon and oxygen K-edge XANES spectroscopy to identify how drug molecules interact with different groups in calcium silicate hydrate mesoporous nano-carriers with different morphologies. Significant changes are observed in XANES spectra after drug loading into the calcium silicate hydrate system, especially at the Si and O K-edge. The implications of these findings are discussed.

  15. Design for Manufacturing for Energy Absorption Systems

    SciTech Connect

    Del Prete, A.; Primo, T.; Papadia, G.; Manisi, B.

    2011-05-04

    In the typical scenario of a helicopter crash, impact with the ground is preceded by a substantially vertical drop, with the result that a seated occupant of a helicopter experiences high spinal loads and pelvic deceleration during such crash due to the sudden arresting of vertical downward motion. It has long been recognized that spinal injuries to occupants of helicopters in such crash scenario can be minimized by seat arrangements which limit the deceleration to which the seated occupant is subjected, relative to the helicopter, to a predetermined maximum, by allowing downward movement of the seated occupant relative to the helicopter, at the time of impact with the ground, under a restraining force which, over a limited range of such movement, is limited to a predetermined maximum. In practice, significant benefits, in the way of reduced injuries and reduced seriousness of injuries, can be afforded in this way in such crash situations even where the extent of such controlled vertical movement permitted by the crashworthy seat arrangement is quite limited. Important increase of accident safety is reached with the installation of crashworthy shock absorbers on the main landing gear, but this solution is mostly feasible on military helicopters with long fixed landing gear. Seats can then give high contribution to survivability. Commonly, an energy absorber is a constant load device, if one excludes an initial elastic part of the load-stroke curve. On helicopter seats, this behavior is obtained by plastic deformation of a metal component or scraping of material. In the present work the authors have studied three absorption systems, which differ in relation to their shape, their working conditions and their constructive materials. All the combinations have been analyzed for applications in VIP helicopter seats.

  16. Temperature variation of the fundamental absorption edge in AgGaSe 2

    NASA Astrophysics Data System (ADS)

    Calderón, E.; Fernández, B.; Durán, L.; Grima, P.; Morocoima, M.; Quintero, E.; Rincón, C.; Quintero, M.

    2009-11-01

    Optical absorption measurements were made in the temperature range 9-300 K on the chalcopyrite semiconductor compound AgGaSe 2 and the optical energy gap EG determined as a function of temperature T. In order to obtain the values of EG as a function of T, the Elliot-Toyozawa model [R.J. Elliot, J. Phys. Rev. 108 (1957) 1384; D.D. Sell, P. Lawaets, Phys. Rev. Lett. 26 (1971) 311] was employed to perform the analysis of the optical absorption spectra. The resulting EG vs. T curve was fitted to a semi-empirical model that takes into account both the thermal expansion and the electron-phonon interaction contributions. The results have been used to estimate values of the deformation potentials of the valence and conduction bands of the compound.

  17. Radiation effects in water ice: a near-edge x-ray absorption fine structure study.

    PubMed

    Laffon, C; Lacombe, S; Bournel, F; Parent, Ph

    2006-11-28

    The changes in the structure and composition of vapor-deposited ice films irradiated at 20 K with soft x-ray photons (3-900 eV) and their subsequent evolution with temperatures between 20 and 150 K have been investigated by near-edge x-ray absorption fine structure spectroscopy (NEXAFS) at the oxygen K edge. We observe the hydroxyl OH, the atomic oxygen O, and the hydroperoxyl HO(2) radicals, as well as the oxygen O(2) and hydrogen peroxide H(2)O(2) molecules in irradiated porous amorphous solid water (p-ASW) and crystalline (I(cryst)) ice films. The evolution of their concentrations with the temperature indicates that HO(2), O(2), and H(2)O(2) result from a simple step reaction fuelled by OH, where O(2) is a product of HO(2) and HO(2) a product of H(2)O(2). The local order of ice is also modified, whatever the initial structure is. The crystalline ice I(cryst) becomes amorphous. The high-density amorphous phase (I(a)h) of ice is observed after irradiation of the p-ASW film, whose initial structure is the normal low-density form of the amorphous ice (I(a)l). The phase I(a)h is thus peculiar to irradiated ice and does not exist in the as-deposited ice films. A new "very high density" amorphous phase-we call I(a)vh-is obtained after warming at 50 K the irradiated p-ASW ice. This phase is stable up to 90 K and partially transforms into crystalline ice at 150 K.

  18. Energy Absorption in a Shear-Thickening Fluid

    NASA Astrophysics Data System (ADS)

    Afeshejani, Seyed Hossein Amiri; Sabet, Seyed Ali Reza; Zeynali, Mohammad Ebrahim; Atai, Mohammad

    2014-12-01

    This study investigates energy absorption in a shear-thickening fluid (STF) containing nano-size fumed silica as a suspending material. Fumed silica particles in 20, 30, and 40 wt.% were used in polyethylene glycol and ethylene glycol. Three areas were studied, namely: energy absorption of STF pre-impregnated aramid fabric, neat STF under high-velocity impact, and flexible foam soaked in STF under low-velocity drop weight impact. Results showed moderate energy absorption in STF pre-impregnated aramid fabric compared to dry fabric. High-velocity impact tests also revealed higher fabric weave density, and multi-layered target plays vital role in optimum performance of SFT impregnated targets. High-velocity impact tests on the neat STF showed good energy absorption at velocities near STF critical shear rate. Low-velocity drop weight impact test on flexible foam soaked in STF also indicated significant energy absorption.

  19. Seasonal Solar Thermal Absorption Energy Storage Development.

    PubMed

    Daguenet-Frick, Xavier; Gantenbein, Paul; Rommel, Mathias; Fumey, Benjamin; Weber, Robert; Gooneseker, Kanishka; Williamson, Tommy

    2015-01-01

    This article describes a thermochemical seasonal storage with emphasis on the development of a reaction zone for an absorption/desorption unit. The heat and mass exchanges are modelled and the design of a suitable reaction zone is explained. A tube bundle concept is retained for the heat and mass exchangers and the units are manufactured and commissioned. Furthermore, experimental results of both absorption and desorption processes are presented and the exchanged power is compared to the results of the simulations.

  20. Probing the structure of iron at extreme conditions by X-ray absorption near-edge structure calculations

    NASA Astrophysics Data System (ADS)

    Raji, A. T.; Scandolo, S.; Härting, M.; Britton, D. T.

    2013-03-01

    We present the K-edge X-ray absorption near edge spectra of hexagonal-closed packed iron at pressure and temperature conditions relevant to Earth's mantle conditions. The calculated spectra have been obtained using the first-principles scheme based on the continued-fraction approach and norm-conserving pseudopotentials. The atomic configurations used for the X-ray absorption near edge spectroscopy calculations were obtained from classical molecular dynamics simulations, using an optimized embedded-atom potential. We compare our calculated spectra to recently available experiment results (R. Boehler, H.G. Musshoff, R. Ditz, G. Aquilanti, and A. Trapananti, Rev. Sci. Instrum. 80 (2009), pp. 045103-045108) and identify the main features of the spectra that may indicate onset of melting in iron.

  1. Geometric Structure Determination of N694C Lipoxygenase: a Comparative Near-Edge X-Ray Absorption Spectroscopy And Extended X-Ray Absorption Fine Structure Study

    SciTech Connect

    Sarangi, R.; Hocking, R.K.; Neidig, M.L.; Benfatto, M.; Holman, T.R.; Solomon, E.I.; Hodgson, K.O.; Hedman, B.

    2009-05-27

    The mononuclear nonheme iron active site of N694C soybean lipoxygenase (sLO1) has been investigated in the resting ferrous form using a combination of Fe-K-pre-edge, near-edge (using the minuit X-ray absorption near-edge full multiple-scattering approach), and extended X-ray absorption fine structure (EXAFS) methods. The results indicate that the active site is six-coordinate (6C) with a large perturbation in the first-shell bond distances in comparison to the more ordered octahedral site in wild-type sLO1. Upon mutation of the asparigine to cystiene, the short Fe-O interaction with asparigine is replaced by a weak Fe-(H{sub 2}O), which leads to a distorted 6C site with an effective 5C ligand field. In addition, it is shown that near-edge multiple scattering analysis can give important three-dimensional structural information, which usually cannot be accessed using EXAFS analysis. It is further shown that, relative to EXAFS, near-edge analysis is more sensitive to partial coordination numbers and can be potentially used as a tool for structure determination in a mixture of chemical species.

  2. Approximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil

    SciTech Connect

    Alkire, Randall W.

    2016-11-01

    In an effort to improve the characteristics of a fluorescing metal-foil-based beam position monitor, a new bimetal ultra-thin (0.98/0.67 µm) Ti–Ni foil was introduced to replace an existing single-element ultra-thin 0.5 µm thick Cr foil. During characterization it was determined that absorption measurements on the bimetal foil could be used to fit the Ni mass absorption coefficients accurately in the vicinity of the NiKedge. Comparison with experimental results from the literature demonstrated that the fitting procedure produced coefficients with uncertainties of the order of ±1%. Once determined, these fit coefficients allowed the thickness of an independently mounted 8 µm thick Ni foil to be computed from absorption measurements instead of relying on a tool-based measurement of the foil thickness. Using the 8 µm thick foil, a continuous map of Ni mass absorption coefficients was produced at 1 eV resolution throughout the near-edge region. Lastly, this high-resolution map marks a significant improvement over the existing NIST XCOM or FFAST database mass absorption coefficients, which have estimated errors of 10–20% for the near-edge region.

  3. Analysis of the near-edge X-ray-absorption fine-structure of anthracene: A combined theoretical and experimental study

    SciTech Connect

    Klues, Michael; Witte, Gregor; Hermann, Klaus

    2014-01-07

    The near-edge fine structure of the carbon K-edge absorption spectrum of anthracene was measured and theoretically analyzed by density functional theory calculations implemented in the StoBe code. It is demonstrated that the consideration of electronic relaxation of excited states around localized core holes yields a significant improvement of the calculated excitation energies and reproduces the experimentally observed fine structure well. The detailed analysis of excitation spectra calculated for each symmetry inequivalent excitation center allows in particular to examine the influence of chemical shifts and core hole effects on the excitation energies. Moreover, the visualization of final states explains the large variations in the oscillator strength of various transitions as well as the nature of Rydberg-states that exhibit a notable density of states below the ionization potentials.

  4. Two-photon absorption properties of Dehydrobenzo[12]annulenes and hexakis(phenylethynyl)benzenes: effect of edge-linkage.

    PubMed

    Kamada, Kenji; Antonov, Liudmil; Yamada, Satoru; Ohta, Koji; Yoshimura, Takashi; Tahara, Kazukuni; Inaba, Akiko; Sonoda, Motohiro; Tobe, Yoshito

    2007-12-21

    Two-photon absorption (TPA) properties of two trefoil-shaped compounds with different edge linkages--tris(hexadehydrotribenzo[12]annulene) and tris(tetradehydrotribenzo[12]annulene)--and three asterisk-shaped compounds having no edge-linkage--hexakis(phenylethynyl)benzenes--are investigated experimentally by the open-aperture Z-scan and TPA-induced fluorescence methods with wavelength tuneable femtosecond pulses. The compound with ethynylene edge-linkage exhibits the most intense TPA (the maximal TPA cross section is 1300+/-170 GM at 572 nm where 1 GM=10(-50) cm(4) s molecule(-1) photon(-1)). The TPA activity of the compounds is primarily explained in terms of the planarity of the molecules in relation with the type of edge-linkage.

  5. Energy absorption studied to reduce aircraft crash forces

    NASA Technical Reports Server (NTRS)

    1981-01-01

    The NASA/FAA aircraft safety reseach programs for general aviation aircraft are discussed. Energy absorption of aircraft subflooring and redesign of interior flooring are being studied. The testing of energy absorbing configurations is described. The three NASA advanced concepts performed at neary the maximum possible amount of energy absorption, and one of two minimum modifications concepts performed well. Planned full scale tests are described. Airplane seat concepts are being considered.

  6. Electronic transitions and fermi edge singularity in polar heterostructures studied by absorption and emission spectroscopy

    NASA Astrophysics Data System (ADS)

    Pandey, S.; Cavalcoli, D.; Minj, A.; Fraboni, B.; Cavallini, A.; Gamarra, P.; Poisson, M. A.

    2012-12-01

    Optically induced electronic transitions in nitride based polar heterostructures have been investigated by absorption and emission spectroscopy. Surface photovoltage (SPV), photocurrent (PC), and photo luminescence spectroscopy have been applied to high quality InAlN/AlN/GaN structures to study the optical properties of two dimensional electron gas. Energy levels within the two dimensional electron gas (2DEG) well at the interface between the GaN and AlN have been directly observed by SPV and PC. Moreover, a strong enhancement of the photoluminescence intensity due to holes recombining with electrons at the Fermi Energy, known as fermi energy singularity, has been observed. These analyses have been carried out on InAlN/AlN/GaN heterojunctions with the InAlN barrier layer having different In content, a parameter which affects the energy levels within the 2DEG well as well as the optical signal intensity. The measured energy values are in a very good agreement with the ones obtained by Schrödinger-Poisson simulations.

  7. Self-Supported Copper Oxide Electrocatalyst for Water Oxidation at Low Overpotential and Confirmation of Its Robustness by Cu K-edge X-ray Absorption Spectroscopy

    SciTech Connect

    Liu, Xiang; Cui, Shengsheng; Sun, Zijun; Ren, Yang; Zhang, Xiaoyi; Du, Pingwu

    2016-01-21

    Developing efficient water oxidation catalysts made of earth-abundant elements is a demanding challenge that should be met to fulfill the promise of water splitting for clean energy. Herein we report an annealing approach to synthesize binder-free, self-supported heterogeneous copper oxide (CuO) on conductive electrodes for oxygen evolution reaction (OER), producing electrodes with excellent electrocatalytic properties such as high efficiency, low overpotential, and good stability. The catalysts were grown in situ on fluorine-doped tin oxide (FTO) by electrodeposition from a simple Cu(II) salt solution, followed by annealing at a high temperature. Under optimal conditions, the CuO-based OER catalyst shows an onset potential of <0.58 V (vs Ag/AgCl) in 1.0 M KOH at pH 13.6. From the Tafel plot, the required overpotentials for current densities of 0.1 and 1.0 mA/cm2 are only 360 and 430 mV, respectively. The structure and the presence of a CuO motif in the catalyst have been identified by high-energy X-ray diffraction (HE-XRD), Cu K-edge X-ray absorption (XAS) spectra including X-ray absorption near-edge structure (XANES), and extended X-ray absorption fine structure (EXAFS). To the best of our knowledge, this represents the best catalytic activity for CuO-based OER catalysts to date.

  8. Communication: Near edge x-ray absorption fine structure spectroscopy of aqueous adenosine triphosphate at the carbon and nitrogen K-edges.

    PubMed

    Kelly, Daniel N; Schwartz, Craig P; Uejio, Janel S; Duffin, Andrew M; England, Alice H; Saykally, Richard J

    2010-09-14

    Near edge x-ray absorption fine structure (NEXAFS) spectroscopy at the nitrogen and carbon K-edges was used to study the hydration of adenosine triphosphate in liquid microjets. The total electron yield spectra were recorded as a function of concentration, pH, and the presence of sodium, magnesium, and copper ions (Na(+)/Mg(2+)/Cu(2+)). Significant spectral changes were observed upon protonation of the adenine ring, but not under conditions that promote π-stacking, such as high concentration or presence of Mg(2+), indicating that NEXAFS is insensitive to the phenomenon. Intramolecular inner-sphere association of Cu(2+) did create observable broadening of the nitrogen spectrum, whereas outer-sphere association with Mg(2+) did not.

  9. Absorption and scattering by interstellar dust in the silicon K-edge of GX 5-1

    NASA Astrophysics Data System (ADS)

    Zeegers, S. T.; Costantini, E.; de Vries, C. P.; Tielens, A. G. G. M.; Chihara, H.; de Groot, F.; Mutschke, H.; Waters, L. B. F. M.; Zeidler, S.

    2017-03-01

    Context. We study the absorption and scattering of X-ray radiation by interstellar dust particles, which allows us to access the physical and chemical properties of dust. The interstellar dust composition is not well understood, especially on the densest sight lines of the Galactic plane. X-rays provide a powerful tool in this study. Aims: We present newly acquired laboratory measurements of silicate compounds taken at the Soleil synchrotron facility in Paris using the Lucia beamline. The dust absorption profiles resulting from this campaign were used in this pilot study to model the absorption by interstellar dust along the line of sight of the low-mass X-ray binary GX 5-1. Methods: The measured laboratory cross-sections were adapted for astrophysical data analysis and the resulting extinction profiles of the Si K-edge were implemented in the SPEX spectral fitting program. We derive the properties of the interstellar dust along the line of sight by fitting the Si K-edge seen in absorption in the spectrum of GX 5-1. Results: We measured the hydrogen column density towards GX 5-1 to be 3.40 ± 0.1 × 1022 cm-2. The best fit of the silicon edge in the spectrum of GX 5-1 is obtained by a mixture of olivine and pyroxene. In this study, our modeling is limited to Si absorption by silicates with different Mg:Fe ratios. We obtained an abundance of silicon in dust of 4.0 ± 0.3 × 10-5 per H atom and a lower limit for total abundance, considering both gas and dust of >4.4 × 10-5 per H atom, which leads to a gas to dust ratio of >0.22. Furthermore, an enhanced scattering feature in the Si K-edge may suggest the presence of large particles along the line of sight.

  10. Study on Coloration Mechanism of Chinese Ancient Ceramics by X-ray Absorption Near-edge Structure

    NASA Astrophysics Data System (ADS)

    Peng, Y. H.; Xie, Z.; He, J. F.; Liu, Q. H.; Pan, Z. Y.; Cheng, W. R.; Wei, S. Q.

    2013-04-01

    The Fe K-edge X-ray absorption near-edge structure (XANES) spectra of a series of ceramic shards were measured by fluorescence mode to reveal the color-generating techniques of Chinese porcelain. The analysis disclosed relationships among the chemical form of the iron, the firing conditions and the colors of the ceramics. The results indicate that the coloration for different ceramics depend on the valence states of iron as the main color element in glaze and the proportion of Fe2+ and Fe3+ was attributed to the baking technology. The findings provide important information for archaeologist on the coloration researches.

  11. Speciation of sulfur in humic and fulvic acids using X-ray absorption near-edge structure (XANES) spectroscopy

    NASA Astrophysics Data System (ADS)

    Morra, Matthew J.; Fendorf, Scott E.; Brown, Paul D.

    1997-02-01

    Sulfur species in soils and sediments have previously been determined indirectly using destructive techniques. A direct and more accurate method for S speciation would improve our understanding of S biogeochemistry. X-ray absorption near edge structure (XANES) spectroscopy was performed on purified humic and fulvic acids from terrestrial and aquatic environments. This methodology allows direct determination of S species using the relationship that exists with the energy required for core electron transitions and in some cases, correlation with additional spectral features. Soil, peat, and aquatic humic acids were dominated by sulfonates with an oxidation state of +5, but also contained ester-bonded sulfates with an oxidation state of +6. Leonardite humic acid contained ester-bonded sulfate and an unidentified S compound with an oxidation state of +4.0. In contrast, high-valent S in soil, peat, and aquatic fulvic acids was exclusively in the form of sulfonic acids. Reduced S species were also present in both humic and fulvic acids. XANES is a valuable method for the speciation of S in humic materials and of potential use in S speciation of unfractionated soils.

  12. An x-ray absorption near edge structure spectroscopy study of metal coordination in Co(II)-substituted Carcinus maenas hemocyanin.

    PubMed Central

    Della Longa, S; Bianconi, A; Palladino, L; Simonelli, B; Congiu Castellano, A; Borghi, E; Barteri, M; Beltramini, M; Rocco, G P; Salvato, B

    1993-01-01

    High-resolution x-ray absorption near edge structure spectroscopy was used to characterize the metal sites in three different cobalt-substituted derivatives of Carcinus maenas hemocyanin (Hc), including a mononuclear cobalt, a dinuclear cobalt and a copper-cobalt hybrid derivative. Co(II) model complexes with structures exemplifying octahedral, trigonal bipyramidal, pseudo-tetrahedral, and square planar geometries were also studied. The results provide structural information about the metal binding site(s) in the Co-Hcs that extend earlier results from EPR and optical spectroscopy (Bubacco et al. 1992. Biochemistry. 31: 9294-9303). Experimental spectra were compared to those calculated for atomic clusters of idealized geometry, generated using a multiple scattering approach. The energy of the dipole forbidden 1s-->3d transition and of the absorption edge in the spectra for all cobalt Hc derivatives confirmed the cobaltous oxidation state which rules out the presence of an oxygenated site. Comparisons between data and simulations showed that the mononuclear and dinuclear Co(II) derivatives, as well as the hybrid derivative, contain four-coordinate Co(II) in distorted tetrahedral sites. Although the spectra for Co(II) in dinuclear metal sites more closely resemble the simulated spectrum for a tetrahedral complex than do spectra for the mononuclear derivative, the Co(II) sites in all derivatives are very similar. The Cu K-edge high resolution x-ray absorption near edge structure spectrum of the hybrid Cu-Co-Hc resembles that of deoxy-Hc demonstrating the presence of three-coordinate Cu(I). PMID:8312502

  13. Micro-X-ray absorption near edge structure spectroscopy investigations of baroque tin-amalgam mirrors at BESSY using a capillary focusing system

    NASA Astrophysics Data System (ADS)

    Bartoll, J.; Röhrs, S.; Erko, A.; Firsov, A.; Bjeoumikhov, A.; Langhoff, N.

    2004-10-01

    An elliptically shaped glass monocapillary with a spatial resolution of 5 μm has been used for the fine focusing of the pre-focused X-ray beam produced by the graded-crystal monochromator beamline, KMC-2. The flux density gain of 50 was experimentally measured. The microprobe has been used in the energy range of 3.5-15 keV. Micro-X-ray fluorescence analysis (μXFA) and micro-X-ray absorption near edge structure spectroscopy (μXANES) measurements on test samples and investigations of baroque tin-amalgam mirrors were done.

  14. Absorption edge subtraction imaging for volumetric measurement in an animal model of malignant brain tumor

    NASA Astrophysics Data System (ADS)

    Rigley, S.; Rigon, L.; Ataelmannan, K.; Chapman, D.; Doucette, R.; Griebel, R.; Juurlink, B.; Arfelli, F.; Menk, R.-H.; Tromba, G.; Barroso, R. C.; Beveridge, T.; Lewis, R.; Pavlov, K.; Siu, K.; Hall, C.; Schültke, E.

    2005-08-01

    The goal of this project is to determine the feasibility of utilizing colloidal gold as a marker for C6 glioblastoma cells implanted into rat brain as an appropriate model for volumetric measurements of tumors using absorption edge subtraction (AES). Phase sensitive X-ray imaging is combined with KES to give good soft tissue contrast. Current methods for volumetric measurements of implanted C6 glioblastoma tumors in rat brains using MRI technology are inadequate due to the small size of the tumor (2.5-4 mm in diameter) and the thickness of the MRI slice (1-1.5 mm). Previously, our group has shown that AES detection of colloidal gold labeled C6 glioblastoma cells implanted into a rat brains may be feasible. The long-term goal for this project is to establish a method, which would allow the researcher to monitor the development of a tumor over time. Most importantly, this technique should allow researchers to accurately determine the potency of a treatment on the size and growth rate for a C6 implanted tumors. In addition, we plan to challenge the hypothesis that tumors of the glioma type do not metastasize outside of the brain. A sensitive technique for the detection of C6 cells, such as that using colloidal gold and AES/DEI, should enable researchers to detect C6 cells, which have metastasized and migrated to different areas of the body. The ability to detect implanted C6 cells followed by the development of the tumor, the possible migration of the cells and the ability to accurately measure the effects of treatments on the volume of the tumor would be of the utmost importance to brain tumor research.

  15. Quasi-static energy absorption of hollow microlattice structures

    SciTech Connect

    Liu, YL; Schaedler, TA; Jacobsen, AJ; Chen, X

    2014-12-01

    We present a comprehensive modeling and numerical study focusing on the energy quasi-static crushing behavior and energy absorption characteristics of hollow tube microlattice structures. The peak stress and effective plateau stress of the hollow microlattice structures are deduced for different geometrical parameters which gives volume and mass densities of energy absorption, D-v and D-m, scale with the relative density, (rho) over bar, as D-v similar to (rho) over bar (1) (5) and D-m similar to (rho) over bar (0 5), respectively, fitting very well to the experimental results of both 60 degrees inclined and 90 degrees predominately microlattices. Then the strategies for energy absorption enhancement are proposed for the engineering design of microlattice structures. By introducing a gradient in the thickness or radius of the lattice members, the buckle propagation can be modulated resulting in an increase in energy absorption density that can exceed 40%. Liquid filler is another approach to improve energy absorption by strengthening the microtruss via circumference expansion, and the gain may be over 100% in terms of volume density. Insight into the correlations between microlattice architecture and energy absorption performance combined with the high degree of architecture control paves the way for designing high performance microlattice structures for a range of impact and impulse mitigation applications for vehicles and structures. (C) 2014 Elsevier Ltd. All rights reserved.

  16. Temperature and high-pressure dependent x-ray absorption of SmNiO3 at the Ni K and Sm L3 edges

    NASA Astrophysics Data System (ADS)

    Massa, Néstor E.; Ramos, Aline Y.; Tolentino, Helio C. N.; Sousa-Neto, Narcizo M.; Fonseca, Jairo, Jr.; Alonso, José Antonio

    2015-12-01

    We report on x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) measurements of SmNiO3 from 20 K to 600 K and up to 38 GPa at the Ni K and Sm L3 edges. A multiple component pre-Ni K edge tail is understood, originating from 1 s transitions to 3d-4p states while a post-edge shoulder increases distinctively smoothly, at about the insulator to metal phase transition (TIM), due to the reduction of electron-phonon interactions as the Ni 3d and O 2p band overlap triggers the metallic phase. This effect is concomitant with pressure-induced Ni-O-Ni angle increments toward more symmetric Ni3+ octahedra of the rhombohedral R¯3c space group. Room temperature pressure-dependent Ni white line peak energies have an abrupt ˜3.10 ± 0.04 GPa valence discontinuity from non-equivalent Ni3+δ + Ni3-δ charge disproportionate net unresolved absorber turning at ˜TIM into Ni3+ of the orthorhombic Pbnm metal oxide phase. At 20 K the overall white line response, still distinctive at TIM ˜8.1 ± 0.6 GPa is much smoother due to localization. Octahedral bond contraction up to 38 GPa and at 300 K and 20 K show breaks in its monotonic increase at the different structural changes. The Sm L3 edge does not show distinctive behaviors either at 300 K or 20 K up to about 35 GPa but the perovskite Sm cage, coordinated to eight oxygen atoms, undergoes strong uneven bond contractions at intermediate pressures where we found the coexistence of octahedral and rhombohedral superexchange angle distortions. We found that the white line pressure-dependent anomaly may be used as an accurate alternative for delineating pressure-temperature phase diagrams.

  17. Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section

    SciTech Connect

    Sellberg, Jonas A.; Nilsson, Anders; Kaya, Sarp; Segtnan, Vegard H.; Chen, Chen; Tyliszczak, Tolek; Ogasawara, Hirohito; Nordlund, Dennis; Pettersson, Lars G. M.

    2014-07-21

    The effect of crystal growth conditions on the O K-edge x-ray absorption spectra of ice is investigated through detailed analysis of the spectral features. The amount of ice defects is found to be minimized on hydrophobic surfaces, such as BaF{sub 2}(111), with low concentration of nucleation centers. This is manifested through a reduction of the absorption cross-section at 535 eV, which is associated with distorted hydrogen bonds. Furthermore, a connection is made between the observed increase in spectral intensity between 544 and 548 eV and high-symmetry points in the electronic band structure, suggesting a more extended hydrogen-bond network as compared to ices prepared differently. The spectral differences for various ice preparations are compared to the temperature dependence of spectra of liquid water upon supercooling. A double-peak feature in the absorption cross-section between 540 and 543 eV is identified as a characteristic of the crystalline phase. The connection to the interpretation of the liquid phase O K-edge x-ray absorption spectrum is extensively discussed.

  18. Approximating the near-edge mass absorption coefficients for Ni using an ultra-thin bimetal foil

    DOE PAGES

    Alkire, Randall W.

    2016-11-01

    In an effort to improve the characteristics of a fluorescing metal-foil-based beam position monitor, a new bimetal ultra-thin (0.98/0.67 µm) Ti–Ni foil was introduced to replace an existing single-element ultra-thin 0.5 µm thick Cr foil. During characterization it was determined that absorption measurements on the bimetal foil could be used to fit the Ni mass absorption coefficients accurately in the vicinity of the NiKedge. Comparison with experimental results from the literature demonstrated that the fitting procedure produced coefficients with uncertainties of the order of ±1%. Once determined, these fit coefficients allowed the thickness of an independently mounted 8 µm thickmore » Ni foil to be computed from absorption measurements instead of relying on a tool-based measurement of the foil thickness. Using the 8 µm thick foil, a continuous map of Ni mass absorption coefficients was produced at 1 eV resolution throughout the near-edge region. Lastly, this high-resolution map marks a significant improvement over the existing NIST XCOM or FFAST database mass absorption coefficients, which have estimated errors of 10–20% for the near-edge region.« less

  19. Fundamental absorption edges in heteroepitaxial YBiO3 thin films

    NASA Astrophysics Data System (ADS)

    Jenderka, Marcus; Richter, Steffen; Lorenz, Michael; Grundmann, Marius

    2016-09-01

    The dielectric function of heteroepitaxial YBiO3 grown on a-Al2O3 single crystals via pulsed laser deposition is determined in the spectral range from 0.03 eV to 4.5 eV by a simultaneous modeling of the spectroscopic ellipsometry and optical transmission data of YBiO3 films of different thicknesses. The (111)-oriented YBiO3 films are nominally unstrained and crystallize in a defective fluorite-type structure with a F m 3 ¯ m space group. From the calculated absorption spectrum, a direct electronic bandgap energy of 3.6(1) eV and the signature of an indirect electronic transition around 0.5 eV are obtained. These values provide necessary experimental feedback to previous conflicting electronic band structure calculations predicting either a topologically trivial or a non-trivial insulating ground state in YBiO3.

  20. Energy absorption of refractory absorber with periodic nanostructures

    NASA Astrophysics Data System (ADS)

    Kang, Yuchen; Yang, Shuhan; Wang, Yanhong; Wu, Jingzhi

    2016-10-01

    Refractory material with surface plasmonic structures have the function of spectrum selective absorption and radiation spectrum regulation. In this paper, we design an absorber with periodic cylindrical nanostructures and a dielectric layer of Al2O3 based on the substrate of metal Tantalum (Ta). The energy absorption characteristics of the absorber have been simulated and analyzed by changing various constructional parameters. The simulation results indicate that structural parameters have great influence on the spectrum absorption in the range of wavelength 400-4000nm. The period and radius of nanostructure have a important effect on the absorption peaks in the infrared region. Infrared absorption peak can reach more than 99% and produce a red shift due to parameters changing. At the whole visible field, the absorption enhancement effect is significant. The refractive index and thickness of dielectric layer also have an obviously effect on the absorption spectrum. Furthermore, it is also obviously that thickness of dielectric layer has enhancement effect on absorption of infrared spectrum. The research found that the absorption and radiation spectrum of surface plasmonic materials can be effectively controlled by combining the high temperature radiation characteristics of high temperature metal. Thermophotovoltaic system can provide a kind of new methods and ideas for improving conversion efficiency, energy saving and consumption reducing.

  1. Electronic structure of individual hybrid colloid particles studied by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in the X-ray microscope.

    PubMed

    Henzler, Katja; Guttmann, Peter; Lu, Yan; Polzer, Frank; Schneider, Gerd; Ballauff, Matthias

    2013-02-13

    The electronic structure of individual hybrid particles was studied by nanoscale near-edge X-ray absorption spectromicroscopy. The colloidal particles consist of a solid polystyrene core and a cross-linked poly-N-(isopropylacrylamide) shell with embedded crystalline titanium dioxide (TiO(2)) nanoparticles (d = 6 ± 3 nm). The TiO(2) particles are generated in the carrier network by a sol-gel process at room temperature. The hybrid particles were imaged with photon energy steps of 0.1 eV in their hydrated environment with a cryo transmission X-ray microscope (TXM) at the Ti L(2,3)-edge. By analyzing the image stacks, the obtained near-edge X-ray absorption fine structure (NEXAFS) spectra of our individual hybrid particles show clearly that our synthesis generates TiO(2) in the anastase phase. Additionally, our spectromicroscopy method permits the determination of the density distribution of TiO(2) in single carrier particles. Therefore, NEXAFS spectroscopy combined with TXM presents a unique method to get in-depth insight into the electronic structure of hybrid materials.

  2. Energy calibration of superconducting transition edge sensors for x-ray detection using pulse analysis

    SciTech Connect

    Hollerith, C.; Simmnacher, B.; Weiland, R.; Feilitzsch, F. v.; Isaila, C.; Jochum, J.; Potzel, W.; Hoehne, J.; Phelan, K.; Wernicke, D.; May, T.

    2006-05-15

    Transition edge sensors (TESs) have been developed to be used as high-resolution x-ray detectors. They show excellent energy resolution and can be used in many applications. TESs are a special kind of calorimeters that can determine small temperature changes after x-ray absorption. Such a temperature change causes a strong resistance change (superconducting to normal-conducting phase transition) that can be measured. The energy calibration of a TES based spectrometer is problematic due to the nonlinear behavior of the detector response. In this article, a method is introduced to calibrate the energy scale of TES spectra. This is accomplished by calculating the energy dependence of the response of the detector operated in electrothermal feedback mode. Using this method a calibration accuracy of a few eV for an x-ray energy of 6 keV can be achieved. Examples of energy dispersive x-ray spectroscopy (EDS) measurements demonstrate the high quality of this method for everyday use of TES EDS detectors in material analysis. However, because the method relies only on a few very general assumptions, it should also be useful for other kinds of TES detectors.

  3. Photoacoustic spectroscopy of absorption edge for GaAsBi/GaAs nanowires grown on Si substrate

    NASA Astrophysics Data System (ADS)

    Zelewski, Szymon J.; Kopaczek, Jan; Linhart, Wojciech M.; Ishikawa, Fumitaro; Shimomura, Satoshi; Kudrawiec, Robert

    2016-10-01

    GaAsBi/GaAs nanowires (NWs) grown on Si substrate and proper reference samples have been studied by photoacoustic (PA) spectroscopy. It has been shown that PA signal originating from NWs is quite strong and can be easily identified in the PA spectra, as well as distinguished from the signal originating from the Si substrate. The absorption edge of GaAsBi/GaAs and GaAs NWs has been determined from the analysis of amplitude PA spectra to be 1.26 eV and 1.42 eV, respectively. These values are consistent with the band gap reduction resulting from the introduction of ˜2% Bi in bulk GaAsBi alloy. The presented results prove that, despite light scattering, which is typical for NWs, PA spectroscopy is an excellent tool to study the absorption edge in semiconductor NWs.

  4. Flat solar energy collector with low heat contact between absorber and edge of collector

    SciTech Connect

    Hussmann, E.

    1981-10-27

    The present invention relates to a flat, gas-tight solar energy collector having a novel absorber means consisting of an absorber plate and an edge connecting means attached thereto for connecting the absorber to the edge structure of the collector. No direct thermal contact exists between the edge of the absorber plate and the edge structure means. Thus, heat losses on the sides of the collector are kept to a minimum.

  5. XANES (X-ray Absorption Near Edge Structure) investigation of cerium as an inhibitor for Al alloys

    SciTech Connect

    Davenport, A.J.; Isaacs, H.S. ); Kendig, M.W. . Science Center)

    1991-01-01

    Cerium ions are under investigation as possible replacements for toxic chromates. The use of cerium ions as corrosion inhibitors for aluminum alloys is investigated using XANES (x-ray absorption near edge structure). On immersion in a dilute solution of cerium ions, cerium is incorporated into the oxide films on aluminum alloys in either the 3- or 4-valent state depending upon the alloy and on the surface preparation. 7 refs., 2 figs.

  6. Ligand discrimination of myoglobin in solution: an iron L-edge X-ray absorption study of the active centre.

    PubMed

    Lange, Kathrin M; Golnak, Ronny; Bonhommeau, Sébastien; Aziz, Emad F

    2013-05-14

    Iron L-edge X-ray absorption spectra of the active centre of myoglobin in the met-form, in the reduced form and upon ligation to O2, CO, NO and CN are presented. The strength of ligation with the iron centre is finger-printed through the variation of the L3 : L2 intensity ratio. Charge Transfer Multiplet calculations are performed and give qualitative information about oxidation states as well as charge transfer.

  7. Soft X-ray absorption spectroscopy and resonant inelastic X-ray scattering spectroscopy below 100 eV: probing first-row transition-metal M-edges in chemical complexes.

    PubMed

    Wang, Hongxin; Young, Anthony T; Guo, Jinghua; Cramer, Stephen P; Friedrich, Stephan; Braun, Artur; Gu, Weiwei

    2013-07-01

    X-ray absorption and scattering spectroscopies involving the 3d transition-metal K- and L-edges have a long history in studying inorganic and bioinorganic molecules. However, there have been very few studies using the M-edges, which are below 100 eV. Synchrotron-based X-ray sources can have higher energy resolution at M-edges. M-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) could therefore provide complementary information to K- and L-edge spectroscopies. In this study, M2,3-edge XAS on several Co, Ni and Cu complexes are measured and their spectral information, such as chemical shifts and covalency effects, are analyzed and discussed. In addition, M2,3-edge RIXS on NiO, NiF2 and two other covalent complexes have been performed and different d-d transition patterns have been observed. Although still preliminary, this work on 3d metal complexes demonstrates the potential to use M-edge XAS and RIXS on more complicated 3d metal complexes in the future. The potential for using high-sensitivity and high-resolution superconducting tunnel junction X-ray detectors below 100 eV is also illustrated and discussed.

  8. Infrared study of the absorption edge of {beta}-InN films grown on GaN/MgO structures

    SciTech Connect

    Perez-Caro, M.; Rodriguez, A. G.; Vidal, M. A.; Navarro-Contreras, H.

    2010-07-15

    Infrared optical studies were carried out in a group of cubic InN samples grown by gas source molecular beam epitaxy on MgO (001) substrates. Room temperature (RT) reflectance and low-temperature (LT) transmittance measurements were performed by using fast Fourier transform infrared spectrometry. Reflectance fittings allowed to establish that {beta}-InN films have large free-carrier concentrations present (>10{sup 19} cm{sup -3}), a result that is corroborated by Hall effect measurements. Each sample explored exhibited a different optical absorption edge. The Varshni parameters that describe adequately the optical absorption edge responses with temperature are obtained for the set of samples studied. The observed temperatures changes, from LT to RT, are the lowest reported for III-V semiconductor binary compounds. The temperature coefficient of the conduction band depends on the strength of the electron-phonon interaction (e-ph-i), as well as on the thermal expansion. It has been predicted that cubic InN has one of the smallest e-ph-i of all III-V compounds, which is corroborated by these results. The variation in values of absorption edges is clearly consistent with the Burstein-Moss and band renormalization effects, produced by high free electron concentrations. It is shown that the conduction band in {beta}-InN, analogous to wurtzite InN, follows a nonparabolic behavior.

  9. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution

    SciTech Connect

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5{sup ′}-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5{sup ′}-monophosphate, and adenosine 5{sup ′}-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  10. Radiant energy absorption studies for laser propulsion. [gas dynamics

    NASA Technical Reports Server (NTRS)

    Caledonia, G. E.; Wu, P. K. S.; Pirri, A. N.

    1975-01-01

    A study of the energy absorption mechanisms and fluid dynamic considerations for efficient conversion of high power laser radiation into a high velocity flow is presented. The objectives of the study are: (1) to determine the most effective absorption mechanisms for converting laser radiation into translational energy, and (2) to examine the requirements for transfer of the absorbed energy into a steady flow which is stable to disturbances in the absorption zone. A review of inverse Bremsstrahlung, molecular and particulate absorption mechanisms is considered and the steady flow and stability considerations for conversion of the laser power to a high velocity flow in a nozzle configuration is calculated. A quasi-one-dimensional flow through a nozzle was formulated under the assumptions of perfect gas.

  11. Energy absorption capabilities of composite sandwich panels under blast loads

    NASA Astrophysics Data System (ADS)

    Sankar Ray, Tirtha

    As blast threats on military and civilian structures continue to be a significant concern, there remains a need for improved design strategies to increase blast resistance capabilities. The approach to blast resistance proposed here is focused on dissipating the high levels of pressure induced during a blast through maximizing the potential for energy absorption of composite sandwich panels, which are a competitive structural member type due to the inherent energy absorption capabilities of fiber reinforced polymer (FRP) composites. Furthermore, the middle core in the sandwich panels can be designed as a sacrificial layer allowing for a significant amount of deformation or progressive failure to maximize the potential for energy absorption. The research here is aimed at the optimization of composite sandwich panels for blast mitigation via energy absorption mechanisms. The energy absorption mechanisms considered include absorbed strain energy due to inelastic deformation as well as energy dissipation through progressive failure of the core of the sandwich panels. The methods employed in the research consist of a combination of experimentally-validated finite element analysis (FEA) and the derivation and use of a simplified analytical model. The key components of the scope of work then includes: establishment of quantified energy absorption criteria, validation of the selected FE modeling techniques, development of the simplified analytical model, investigation of influential core architectures and geometric parameters, and investigation of influential material properties. For the parameters that are identified as being most-influential, recommended values for these parameters are suggested in conceptual terms that are conducive to designing composite sandwich panels for various blast threats. Based on reviewing the energy response characteristic of the panel under blast loading, a non-dimensional parameter AET/ ET (absorbed energy, AET, normalized by total energy

  12. High repetition rate laser produced soft x-ray source for ultrafast x-ray absorption near edge structure measurements.

    PubMed

    Fourmaux, S; Lecherbourg, L; Harmand, M; Servol, M; Kieffer, J C

    2007-11-01

    Recent progress in high intensity ultrafast laser systems provides the opportunity to produce laser plasma x-ray sources exhibiting broad spectrum and high average x-ray flux that are well adapted to x-ray absorption measurements. In this paper, the development of a laser based x-ray absorption near edge structure (XANES) beamline exhibiting high repetition rate by using the Advanced Laser Light Source (ALLS) facility 100 Hz laser system (100 mJ, 35 fs at 800 nm) is presented. This system is based on a broadband tantalum solid target soft x-ray source and a grazing incidence grating spectrometer in the 1-5 nm wavelength range. To demonstrate the high potential of this laser based XANES technique in condensed matter physics, material science, or biology, measurements realized with several samples are presented: VO2 vanadium L edge, Si3N4 nitrogen K edge, and BPDA/PPD polyimide carbon K edge. The characteristics of this laser based beamline are discussed in terms of brightness, signal to noise ratio, and compared to conventional synchrotron broadband x-ray sources which allow achieving similar measurements. Apart from the very compact size and the relative low cost, the main advantages of such a laser based soft x-ray source are the picosecond pulse duration and the perfect synchronization between this x-ray probe and a laser pulse excitation which open the way to the realization of time resolved x-ray absorption measurements with picosecond range time resolution to study the dynamics of ultrafast processes and phase transition.

  13. Edge-pumped multi-slab amplifier for inertial fusion energy (IFE)

    NASA Astrophysics Data System (ADS)

    Li, Min; Zhang, Xiaomin; Li, Mingzhong; Cui, Xudong; Wang, Zhenguo; Yan, Xiongwei; Jiang, Xinying; Zheng, Jiangang

    2016-11-01

    We proposed a novel laser amplifier for inertial fusion energy (IFE) based on an edge-pumped, gas-cooled multi-slab architecture. Compared to the face-pumped laser amplifiers for IFE, this architecture enables the pump, coolant and laser propagating orthogonally in the amplifier, thereby decoupling them in space and being beneficial to construction of the amplifier. To satisfy the high efficiency required for IFE, high-irradiance rectangle-waveguide coupled diode laser arrays are employed in the edge-pumped architecture and the pump light will be homogenized by total internal reflection. A traverse gradient doping profile is applied to the gain media, thus the pump absorption and gain uniformity can be separately optimized. Furthermore, the laser beam normal to the surfaces of the gas-cooled slabs will experience minimum thermal wavefront distortions in the amplifier head and ensure high beam quality. Since each slab has its own pump source and uniform gain in the aperture, power scaling can be easily achieved by placing identical slabs along the laser beam axis. Our investigations might provide an efficient and convenient way to design and optimize the amplifiers for IFE.

  14. Understanding of Edge Plasmas in Magnetic Fusion Energy Devices

    SciTech Connect

    Rognlien, T

    2004-11-01

    A limited overview is given of the theoretical understanding of edge plasmas in fusion devices. This plasma occupies the thin region between the hot core plasma and material walls in magnetically confinement configurations. The region is often formed by a change in magnetic topology from close magnetic field lines (i.e., the core region) and open field lines that contact material surfaces (i.e., the scrape-off layer [SOL]), with the most common example being magnetically diverted tokamaks. The physics of this region is determined by the interaction of plasma with neutral gas in the presence of plasma turbulence, with impurity radiation being an important component. Recent advances in modeling strong, intermittent micro-turbulent edge-plasma transport is given, and the closely coupled self-consistent evolution of the edge-plasma profiles in tokamaks. In addition, selected new results are given for the characterization of edge-plasmas behavior in the areas of edge-pedestal relaxation and SOL transport via Edge-Localize Modes (ELMs), impurity formation including dust, and magnetic field-line stochasticity in tokamaks.

  15. Dynamic energy absorption characteristics of hollow microlattice structures

    SciTech Connect

    Liu, YL; Schaedler, TA; Chen, X

    2014-10-01

    Hollow microlattice structures are promising candidates for advanced energy absorption and their characteristics under dynamic crushing are explored. The energy absorption can be significantly enhanced by inertial stabilization, shock wave effect and strain rate hardening effect. In this paper we combine theoretical analysis and comprehensive finite element method simulation to decouple the three effects, and then obtain a simple model to predict the overall dynamic effects of hollow microlattice structures. Inertial stabilization originates from the suppression of sudden crushing of the microlattice and its contribution scales with the crushing speed, v. Shock wave effect comes from the discontinuity across the plastic shock wave front during dynamic loading and its contribution scales with e. The strain rate effect increases the effective yield strength upon dynamic deformation and increases the energy absorption density. A mechanism map is established that illustrates the dominance of these three dynamic effects at a range of crushing speeds. Compared with quasi-static loading, the energy absorption capacity a dynamic loading of 250 m/s can be enhanced by an order of magnitude. The study may shed useful insight on designing and optimizing the energy absorption performance of hollow microlattice structures under various dynamic loads. (C) 2014 Elsevier Ltd. All rights reserved.

  16. Terahertz absorption spectra and potential energy distribution of liquid crystals.

    PubMed

    Chen, Zezhang; Jiang, Yurong; Jiang, Lulu; Ma, Heng

    2016-01-15

    In this work, the terahertz (THz) absorption spectra of a set of nematic liquid crystals were studied using the density functional theories (DFT). An accurate assignment of the vibrational modes corresponding to absorption frequencies were performed using potential energy distribution (PED) in a frequency range of 0-3 THz. The impacts of different core structures on THz absorption spectra were discussed. The results indicate that scope of application must be considered in the LC-based THz device designing. This proposed work may give a useful suggestion on the design of novel liquid crystal material in THz wave.

  17. Terahertz absorption spectra and potential energy distribution of liquid crystals

    NASA Astrophysics Data System (ADS)

    Chen, Zezhang; Jiang, Yurong; Jiang, Lulu; Ma, Heng

    2016-01-01

    In this work, the terahertz (THz) absorption spectra of a set of nematic liquid crystals were studied using the density functional theories (DFT). An accurate assignment of the vibrational modes corresponding to absorption frequencies were performed using potential energy distribution (PED) in a frequency range of 0-3 THz. The impacts of different core structures on THz absorption spectra were discussed. The results indicate that scope of application must be considered in the LC-based THz device designing. This proposed work may give a useful suggestion on the design of novel liquid crystal material in THz wave.

  18. FDTD modeling of solar energy absorption in silicon branched nanowires.

    PubMed

    Lundgren, Christin; Lopez, Rene; Redwing, Joan; Melde, Kathleen

    2013-05-06

    Thin film nanostructured photovoltaic cells are increasing in efficiency and decreasing the cost of solar energy. FDTD modeling of branched nanowire 'forests' are shown to have improved optical absorption in the visible and near-IR spectra over nanowire arrays alone, with a factor of 5 enhancement available at 1000 nm. Alternate BNW tree configurations are presented, achieving a maximum absorption of over 95% at 500 nm.

  19. Radiative ablation with two ionizing fronts when opacity displays a sharp absorption edge.

    PubMed

    Poujade, Olivier; Bonnefille, Max; Vandenboomgaerde, Marc

    2015-11-01

    The interaction of a strong flux of photons with matter through an ionizing front (I-front) is an ubiquitous phenomenon in the context of astrophysics and inertial confinement fusion (ICF) where intense sources of radiation put matter into motion. When the opacity of the irradiated material varies continuously in the radiation spectral domain, only one single I-front is formed. In contrast, as numerical simulations tend to show, when the opacity of the irradiated material presents a sharp edge in the radiation spectral domain, a second I-front (an edge front) can form. A full description of the mechanism behind the formation of this edge front is presented in this article. It allows us to understand extra shocks (edge-shocks), displayed by ICF simulations, that might affect the robustness of the design of fusion capsules in actual experiments. Moreover, it may have consequences in various domains of astrophysics where ablative flows occur.

  20. Near-edge x-ray absorption fine structure measurements using a laboratory-scale XUV source

    NASA Astrophysics Data System (ADS)

    Peth, Christian; Barkusky, Frank; Mann, Klaus

    2008-05-01

    We present a compact setup for near-edge x-ray absorption spectroscopy at the carbon K-edge based on a laser-driven plasma source. To generate the required broad-band emission in the spectral range of the 'water window' (λ = 2.2-4.4 nm) a krypton gas puff target was used. The table-top setup consisting basically of the laser-plasma source and a flat-field spectrometer can be used for near-edge x-ray absorption fine structure experiments in transmission as well as reflection under grazing incidence conditions (ReflEXAFS). The latter method offers the advantage that thin film preparation is not necessary and that the surface sensitivity is strongly enhanced. The results obtained for thin polymer films show good agreement with synchrotron data. Furthermore, we use the ReflEXAFS method to investigate changes in the chemical composition of PMMA induced by extreme ultraviolet (EUV) radiation. The spectra indicate a loss of the carbonyl functional group upon irradiation as well as crosslinking effects at high EUV radiation doses.

  1. Multiple-scattering calculations of the uranium {ital L}{sub 3}-edge x-ray-absorption near-edge structure

    SciTech Connect

    Hudson, E.A.; Rehr, J.J.; Bucher, J.J.

    1995-11-15

    A theoretical study of the uranium {ital L}{sub 3}-edge x-ray absorption near-edge structure (XANES) is presented for several uranium compounds, including oxides, intermetallics, uranyl fluoride, and {alpha}-uranium. Calculations were performed using FEFF6, an {ital ab} {ital initio} multiple-scattering (MS) code that includes the most important features of current theories. The results, which account for both the fine structure {chi} and the atomiclike background {mu}{sub 0} of the absorption coefficient {mu}, are compared to new and previously measured experimental spectra, reavealing very good agreement for most systems. For several compounds, a more detailed theoretical analysis determined the influence of cluster size and scattering order upon the calculated spectra. Results indicate that MS paths and scattering paths that include rather distant atoms make significant contributions for UO{sub 2}, whereas XANES for crystals with lower symmetry and density can be modeled using only shorter single-scattering paths. In most cases, assumption of a screened final state in the calculation gives better agreement with experiment than use of an unscreened final state. The successful modeling of spectra for a variety of different uranium compounds, with differing spectral features, indicates that the semirelativistic treatment of XANES used here is adequate even for heavy elements. The well-known resonance, observed experimentally for uranyl (UO{sub 2}{sup 2+}) compounds {approx}15 eV above the white line, is successfully modeled here for the first time, using multiple-scattering paths within the O-U-O axial bonds. Overlapping muffin-tin spheres were required in the calculation, probably as a result of the short uranyl axial bonds.

  2. Influence of substituents on the N K X-ray absorption near-edge structure of pyrrole derivatives

    NASA Astrophysics Data System (ADS)

    Hennig, C.; Hallmeier, K. H.; Bach, A.; Bender, S.; Franke, R.; Hormes, J.; Szargan, R.

    1996-08-01

    The X-ray absorption and electron yield spectra of monomeric pyrrole including derivatives with different substituents, thiazole and oxazole have been investigated. Inductive and mesomeric effects on the spectral features are discussed. Inductive effects create energy shifts of the π ∗ resonances: mesomeric effects cause a splitting and energy shifts of the π ∗ resonances.

  3. A search for the iron absorption edge in the tail of an X-ray burst from X1636 - 53

    NASA Technical Reports Server (NTRS)

    Day, C. S. R.; Fabian, A. C.; Ross, R. R.

    1992-01-01

    Model atmosphere calculations of the spectrum of a neutron star cooling after an X-ray burst show that the photoelectric edge of iron should be prominent. No clear evidence for such a redshifted feature in the spectrum of a burst from X1636 - 53 is found, and it is concluded that the iron abundance there must be less than 0.3 solar. Unless the iron abundance of the surface matter on the neutron star is highly time-dependent, the present result argues against the 4.1-keV absorption line seen in some bursts from X1636 - 53 by Waki et al. (1984) being due to iron. The iron edge will be a powerful diagnostic of the surface redshift of the neutron star in burst sources where the iron abundance is more nearly solar.

  4. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure

    DOE PAGES

    Timoshenko, J.; Shivhare, A.; Scott, R. W.; ...

    2016-06-30

    We adopted ab-initio X-ray Absorption Near Edge Structure (XANES) modelling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modelling, where the candidate structures are known, and the inverse modelling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by following the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.

  5. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure.

    PubMed

    Timoshenko, Janis; Shivhare, Atal; Scott, Robert W J; Lu, Deyu; Frenkel, Anatoly I

    2016-07-20

    We adopted ab initio X-ray absorption near edge structure (XANES) modeling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modeling, where the candidate structures are known, and the inverse modeling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by revealing the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.

  6. Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions.

    PubMed

    Lozano, Janeth M; Clark, David L; Conradson, Steven D; Den Auwer, Christophe; Fillaux, Clara; Guilaumont, Dominique; Keogh, D Webster; Mustre de Leon, Jose; Palmer, Phillip D; Simoni, Eric

    2009-11-28

    Experimental L(III) X-ray absorption near edge structure (XANES) spectra of the distorted octahedral neptunium oxo ions NpO(2)(OH)(4)(2-), NpO(4)(OH)(2)(3-), and NpO(6)(6-) are interpreted using relativistic full multiple scattering calculations of the X-ray absorption process. In this series of compounds, the neptunium cation exhibits two different oxidation states, VI and VII, with coordination spheres from di- to tetra oxo for the first two compounds. The comparison between calculated XANES spectra using the feff code and experimental ones shows that the main features in the spectra are determined by the local coordination around the actinide metal center. Furthermore, the projected density of electronic states (DOS) calculated from the XANES simulations using the feff code are compared to calculations using ADF code. They are both discussed in terms of molecular orbitals and qualitative evolution of bonding within this series of compounds.

  7. Achieving high energy absorption capacity in cellular bulk metallic glasses

    PubMed Central

    Chen, S. H.; Chan, K. C.; Wu, F. F.; Xia, L.

    2015-01-01

    Cellular bulk metallic glasses (BMGs) have exhibited excellent energy-absorption performance by inheriting superior strength from the parent BMGs. However, how to achieve high energy absorption capacity in cellular BMGs is vital but mysterious. In this work, using step-by-step observations of the deformation evolution of a series of cellular BMGs, the underlying mechanisms for the remarkable energy absorption capacity have been investigated by studying two influencing key factors: the peak stress and the decay of the peak stress during the plastic-flow plateau stages. An analytical model of the peak stress has been proposed, and the predicted results agree well with the experimental data. The decay of the peak stress has been attributed to the geometry change of the macroscopic cells, the formation of shear bands in the middle of the struts, and the “work-softening” nature of BMGs. The influencing factors such as the effect of the strut thickness and the number of unit cells have also been investigated and discussed. Strategies for achieving higher energy absorption capacity in cellular BMGs have been proposed. PMID:25973781

  8. Energy Systems Integration: Demonstrating Distributed Grid-Edge Control Hierarchy

    SciTech Connect

    2017-01-01

    Overview fact sheet about the OMNETRIC Group Integrated Network Testbed for Energy Grid Research and Technology Experimentation (INTEGRATE) project at the Energy Systems Integration Facility. INTEGRATE is part of the U.S. Department of Energy's Grid Modernization Initiative.

  9. Long-Range Chemical Sensitivity in the Sulfur K-Edge X-ray Absorption Spectra of Substituted Thiophenes

    PubMed Central

    2015-01-01

    Thiophenes are the simplest aromatic sulfur-containing compounds and are stable and widespread in fossil fuels. Regulation of sulfur levels in fuels and emissions has become and continues to be ever more stringent as part of governments’ efforts to address negative environmental impacts of sulfur dioxide. In turn, more effective removal methods are continually being sought. In a chemical sense, thiophenes are somewhat obdurate and hence their removal from fossil fuels poses problems for the industrial chemist. Sulfur K-edge X-ray absorption spectroscopy provides key information on thiophenic components in fuels. Here we present a systematic study of the spectroscopic sensitivity to chemical modifications of the thiophene system. We conclude that while the utility of sulfur K-edge X-ray absorption spectra in understanding the chemical composition of sulfur-containing fossil fuels has already been demonstrated, care must be exercised in interpreting these spectra because the assumption of an invariant spectrum for thiophenic forms may not always be valid. PMID:25116792

  10. Physical Properties of the Interstellar Medium Using High-resolution Chandra Spectra: O K-edge Absorption

    NASA Astrophysics Data System (ADS)

    Gatuzz, E.; García, J.; Mendoza, C.; Kallman, T. R.; Bautista, M. A.; Gorczyca, T. W.

    2014-08-01

    Chandra high-resolution spectra toward eight low-mass Galactic binaries have been analyzed with a photoionization model that is capable of determining the physical state of the interstellar medium. Particular attention is given to the accuracy of the atomic data. Hydrogen column densities are derived with a broadband fit that takes into account pileup effects, and in general are in good agreement with previous results. The dominant features in the oxygen-edge region are O I and O II Kα absorption lines whose simultaneous fits lead to average values of the ionization parameter of log ξ = -2.90 and oxygen abundance of A O = 0.70. The latter is given relative to the standard by Grevesse & Sauval, but rescaling with the revision by Asplund et al. would lead to an average abundance value fairly close to solar. The low average oxygen column density (N O = 9.2 × 1017 cm-2) suggests a correlation with the low ionization parameters, the latter also being in evidence in the column density ratios N(O II)/N(O I) and N(O III)/N(O I) that are estimated to be less than 0.1. We do not find conclusive evidence for absorption by any other compound but atomic oxygen in our oxygen-edge region analysis.

  11. Physical properties of the interstellar medium using high-resolution Chandra spectra: O K-edge absorption

    SciTech Connect

    Gatuzz, E.; Mendoza, C.; García, J.; Kallman, T. R.; Bautista, M. A.; Gorczyca, T. W. E-mail: claudio@ivic.gob.ve E-mail: manuel.bautista@wmich.edu E-mail: timothy.r.kallman@nasa.gov

    2014-08-01

    Chandra high-resolution spectra toward eight low-mass Galactic binaries have been analyzed with a photoionization model that is capable of determining the physical state of the interstellar medium. Particular attention is given to the accuracy of the atomic data. Hydrogen column densities are derived with a broadband fit that takes into account pileup effects, and in general are in good agreement with previous results. The dominant features in the oxygen-edge region are O I and O II Kα absorption lines whose simultaneous fits lead to average values of the ionization parameter of log ξ = –2.90 and oxygen abundance of A{sub O} = 0.70. The latter is given relative to the standard by Grevesse and Sauval, but rescaling with the revision by Asplund et al. would lead to an average abundance value fairly close to solar. The low average oxygen column density (N{sub O} = 9.2 × 10{sup 17} cm{sup –2}) suggests a correlation with the low ionization parameters, the latter also being in evidence in the column density ratios N(O II)/N(O I) and N(O III)/N(O I) that are estimated to be less than 0.1. We do not find conclusive evidence for absorption by any other compound but atomic oxygen in our oxygen-edge region analysis.

  12. Obtaining X-ray absorption near-edge structure for transition metal oxides via the Bethe-Salpeter equation

    NASA Astrophysics Data System (ADS)

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Shirley, Eric; Prendergast, David

    Transition metal oxides are an important class of materials featured with strongly correlated effects. Most interesting and yet to-be-unveiled physics is associated with the metal 3d orbitals, which can be probed by X-ray absorption near-edge spectroscopy. A thorough interpretation of the x-ray spectroscopy is often accompanied with first-principles simulations of structures, electronic properties and the corresponding x-ray spectra. However, the simulation for TMOs is particularly challenging with the localized 3d orbitals. Most previous studies relied on the ground-state calculations without the core-hole as a compromise. Other treated the excited atom as a charged impurity but the calculated spectra turn out to be even more deviated from experiments. Here, we present the first study for the O K-edge for several typical TMOs via solving the Bethe-Salpeter equation (BSE). We have found that electron-core-hole interactions can alter the absorption spectra significantly. Our study helps to disentangle core-hole effects from the intrinsic electron correlations and hence facilitates the development of more advanced many-electron theories.

  13. Manganese L-edge X-ray absorption spectroscopy of manganese catalase from Lactobacillus plantarum and mixed valence manganese complexes

    SciTech Connect

    Grush, M.M.; Chen, J.; George, S.J.

    1996-01-10

    The first Mn L-edge absorption spectra of a Mn metalloprotein are presented in this paper. Both reduced and superoxidized Mn catalase have been examined by fluorescence-detected soft X-ray absorption spectroscopy, and their Mn L-edge spectra are dramatically different. The spectrum of reduced Mn(II)Mn(II) catalase has been interpreted by ligand field atomic multiplet calculations and by comparison to model compound spectra. The analysis finds a 10 Dq value of nearly 1.1 eV, consistent with coordination by predominately nitrogen and oxygen donor ligands. For interpretation of mixed valence Mn spectra, an empirical simulation procedure based on the addition of homovalent model compound spectra has been developed and was tested on a variety of Mn complexes and superoxidized Mn catalase. This routine was also used to determine the oxidation state composition of the Mn in [Ba{sub 8}Na{sub 2}ClMn{sub 16}(OH){sub 8}(CO{sub 3}){sub 4}L{sub 8}] .53 H{sub 2}O (L=1,3-diamino-2-hydroxypropane-N,N,N`N`-tetraacetic acid). 27 refs., 6 figs.

  14. A balanced filterless K-edge energy window multilayer detector for dual energy computed tomography

    NASA Astrophysics Data System (ADS)

    Allec, Nicholas; Karim, Karim S.

    2010-04-01

    Ross (or balanced) filter-based systems have been studied extensively in the past, however they have only recently been studied for medical applications such as computed tomography and contrast-enhanced mammography. Balanced filters are filters composed of different materials which have thicknesses designed to match the attenuation for all radiation energies except those within a certain energy window (between the K-edges of the filter materials). Images obtained using different filters to attenuate the incident x-rays can be subtracted to obtain an image which contains information solely within the energy window. The disadvantage of this image acquisition method is the requirement of a separate exposure for each filter. This can lead to motion artifacts in the resulting image for example due to cardiac, respiratory, or patient movement. In this paper we investigate a filterless, multilayer detector design using the general concept of balanced filters. In the proposed detector, energy discrimination is achieved using stacked layers of different conversion materials. Similar to how the thicknesses of balanced filters are chosen, the thicknesses of the conversion layers are designed to match the attenuation of x-rays except between the K-edges of the conversion materials. Motion artifacts are suppressed in the final image due to the simultaneous acquisition of images on all layers during a single exposure. The proposed multilayer design can be used for a number of applications depending on the energy range of interest. To study the proposed design, we consider dual energy computed tomography (CT) using a gadolinium-based contrast agent.

  15. On the edge energy of lipid membranes and the thermodynamic stability of pores

    SciTech Connect

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2015-01-21

    To perform its barrier function, the lipid bilayer membrane requires a robust resistance against pore formation. Using a self-consistent field (SCF) theory and a molecularly detailed model for membranes composed of charged or zwitterionic lipids, it is possible to predict structural, mechanical, and thermodynamical parameters for relevant lipid bilayer membranes. We argue that the edge energy in membranes is a function of the spontaneous lipid monolayer curvature, the mean bending modulus, and the membrane thickness. An analytical Helfrich-like model suggests that most bilayers should have a positive edge energy. This means that there is a natural resistance against pore formation. Edge energies evaluated explicitly in a two-gradient SCF model are consistent with this. Remarkably, the edge energy can become negative for phosphatidylglycerol (e.g., dioleoylphosphoglycerol) bilayers at a sufficiently low ionic strength. Such bilayers become unstable against the formation of pores or the formation of lipid disks. In the weakly curved limit, we study the curvature dependence of the edge energy and evaluate the preferred edge curvature and the edge bending modulus. The latter is always positive, and the former increases with increasing ionic strength. These results point to a small window of ionic strengths for which stable pores can form as too low ionic strengths give rise to lipid disks. Higher order curvature terms are necessary to accurately predict relevant pore sizes in bilayers. The electric double layer overlap across a small pore widens the window of ionic strengths for which pores are stable.

  16. Study on Absorption Heat Pump Using Untapped Energy Resource

    NASA Astrophysics Data System (ADS)

    Okamoto, Hiroaki; Hihara, Eiji; Bando, Shigeru; Oka, Masahiro; Ichikawa, Toru; Kojima, Hiroshi

    The spread of absorption heat pump is considered an effective strategy to reduce the emission of greenhouse gases andthe heat island impact. However, its large volume and low efficiency as compare to vapor-compression system haverestricted its application area. In order to develop a compact and high-efficiency absorption heat pump, we propose a newtype of system which adopting triple effect cycle at cooling, while double effect at heating. In addition, unused energy,such as sewage water, is used in this system to improve the COP furthermore. System performances were evaluated by discussing the COP, highest pressure, highest temperature, strongest solutionconcentration, and energy consumption at part-load operation. By using sewage water as heat source, COP increaseswhile the highest pressure, highest temperature and strongest solution concentration decrease. From a standpointofperformance at heating and energy consumption, it is found that the proposed system works well and more effective thanthe existing system.

  17. Vertical transition energies vs. absorption maxima: illustration with the UV absorption spectrum of ethylene.

    PubMed

    Lasorne, Benjamin; Jornet-Somoza, Joaquim; Meyer, Hans-Dieter; Lauvergnat, David; Robb, Michael A; Gatti, Fabien

    2014-02-05

    We revisit the validity of making a direct comparison between measured absorption maxima and computed vertical transition energies within 0.1 eV to calibrate an excited-state level of theory. This is illustrated on the UV absorption spectrum of ethylene for which the usual experimental values of 7.66 eV (V←N) and 7.11 eV (R(3s)←N) cannot be compared directly to the results of electronic structure calculations for two very different reasons. After validation of our level of theory against experimental data, a new experimental reference of 7.28 eV is suggested for benchmarking the Rydberg state, and the often-cited average transition energy (7.80 eV) is confirmed as a safer estimate for the valence state.

  18. Enhancement of energy absorption in a closed-cell aluminum by the modification of cellular structures

    SciTech Connect

    Miyoshi, T.; Itoh, M.; Mukai, T.; Kanahashi, H.; Kohzu, H.; Tanabe, S.; Higashi, K.

    1999-10-22

    Recently, there is a high interest in using light-weight metallic foams (e.g., Al and Mg) for automotive, railway and aerospace applications where weight reduction and improvement in comfort are needed. Metallic foams also have a potential for absorbing impact energy during the crashing of a vehicle either against another vehicle or a pedestrian. In this study, enhancement of absorption energy in a closed-cell structure has been performed by an increase in the aspect ratio of cell-wall thickness against the cell-edge length with the reduction of cell size. The absorbed energy in a modified foam is estimated comparing with that in a conventional ALPORAS with the same relative density.

  19. An energy-based model for the image edge-histogram specification problem.

    PubMed

    Mignotte, Max

    2012-01-01

    In this correspondence, we present an original energy-based model that achieves the edge-histogram specification of a real input image and thus extends the exact specification method of the image luminance (or gray level) distribution recently proposed by Coltuc et al. Our edge-histogram specification approach is stated as an optimization problem in which each edge of a real input image will tend iteratively toward some specified gradient magnitude values given by a target edge distribution (or a normalized edge histogram possibly estimated from a target image). To this end, a hybrid optimization scheme combining a global and deterministic conjugate-gradient-based procedure and a local stochastic search using the Metropolis criterion is proposed herein to find a reliable solution to our energy-based model. Experimental results are presented, and several applications follow from this procedure.

  20. Experimental feasibility of multi-energy photon-counting K-edge imaging in pre-clinical computed tomography

    NASA Astrophysics Data System (ADS)

    Schlomka, J. P.; Roessl, E.; Dorscheid, R.; Dill, S.; Martens, G.; Istel, T.; Bäumer, C.; Herrmann, C.; Steadman, R.; Zeitler, G.; Livne, A.; Proksa, R.

    2008-08-01

    Theoretical considerations predicted the feasibility of K-edge x-ray computed tomography (CT) imaging using energy discriminating detectors with more than two energy bins. This technique enables material-specific imaging in CT, which in combination with high-Z element based contrast agents, opens up possibilities for new medical applications. In this paper, we present a CT system with energy detection capabilities, which was used to demonstrate the feasibility of quantitative K-edge CT imaging experimentally. A phantom was imaged containing PMMA, calcium-hydroxyapatite, water and two contrast agents based on iodine and gadolinium, respectively. Separate images of the attenuation by photoelectric absorption and Compton scattering were reconstructed from energy-resolved projection data using maximum-likelihood basis-component decomposition. The data analysis further enabled the display of images of the individual contrast agents and their concentrations, separated from the anatomical background. Measured concentrations of iodine and gadolinium were in good agreement with the actual concentrations. Prior to the tomographic measurements, the detector response functions for monochromatic illumination using synchrotron radiation were determined in the energy range 25 keV-60 keV. These data were used to calibrate the detector and derive a phenomenological model for the detector response and the energy bin sensitivities.

  1. The effect of nanocrystallite size in monoclinic HfO{sub 2} films on lattice expansion and near-edge optical absorption

    SciTech Connect

    Cisneros-Morales, M. C.; Aita, C. R.

    2010-05-10

    Nanocrystalline monoclinic HfO{sub 2} films were sputter deposited on fused silica substrates, air annealed at 573 to 1273 K to affect crystallite growth, and analyzed by x-ray diffraction and spectrophotometry. Lattice expansion occurs with diminishing crystallite size. O 2p->Hf 5d interband absorption dominates the optical edge at energy E>=6.24 eV, with an optical band gap, E{sub o}=5.48+-0.023, which is independent of crystallite size. However, the strength of a localized resonant band, with onset at 5.65 eV and maximum at 5.94 eV, is affected by crystallite size. Its polaronic origin in a perfect HfO{sub 2} lattice is discussed.

  2. The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment.

    PubMed

    Olovsson, W; Weinhardt, L; Fuchs, O; Tanaka, I; Puschnig, P; Umbach, E; Heske, C; Draxl, C

    2013-08-07

    We have carried out a theoretical and experimental investigation of the beryllium K-edge soft x-ray absorption fine structure of beryllium compounds in the oxygen group, considering BeO, BeS, BeSe, and BeTe. Theoretical spectra are obtained ab initio, through many-body perturbation theory, by solving the Bethe-Salpeter equation (BSE), and by supercell calculations using the core-hole approximation. All calculations are performed with the full-potential linearized augmented plane-wave method. It is found that the two different theoretical approaches produce a similar fine structure, in good agreement with the experimental data. Using the BSE results, we interpret the spectra, distinguishing between bound core-excitons and higher energy excitations.

  3. Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces.

    PubMed

    Asmuruf, Frans A; Besley, Nicholas A

    2008-08-14

    The near-edge x-ray absorption fine structure of benzene in the gas phase and adsorbed on the Au(111) and Pt(111) surfaces is studied with time dependent density functional theory. Excitation energies computed with hybrid exchange-correlation functionals are too low compared to experiment. However, after applying a constant shift the spectra are in good agreement with experiment. For benzene on the Au(111) surface, two bands arising from excitation to the e(2u)(pi(*)) and b(2g)(pi(*)) orbitals of benzene are observed for photon incidence parallel to the surface. On Pt(111) surface, a broader band arises from excitation to benzene orbitals that are mixed with the surface and have both sigma(*)(Pt-C) and pi(*) characters.

  4. Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

    PubMed

    Guo, Meiyuan; Sørensen, Lasse Kragh; Delcey, Mickaël G; Pinjari, Rahul V; Lundberg, Marcus

    2016-01-28

    The intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structures. With the possibility to collect high-resolution spectral data it is important to find theoretical methods that include all important spectral effects: ligand-field splitting, multiplet structures, 3d-4p orbital hybridization, and charge-transfer excitations. Here the restricted active space (RAS) method is used for the first time to calculate metal K pre-edge spectra of open-shell systems, and its performance is tested against on six iron complexes: [FeCl6](n-), [FeCl4](n-), and [Fe(CN)6](n-) in ferrous and ferric oxidation states. The method gives good descriptions of the spectral shapes for all six systems. The mean absolute deviation for the relative energies of different peaks is only 0.1 eV. For the two systems that lack centrosymmetry [FeCl4](2-/1-), the ratios between dipole and quadrupole intensity contributions are reproduced with an error of 10%, which leads to good descriptions of the integrated pre-edge intensities. To gain further chemical insight, the origins of the pre-edge features have been analyzed with a chemically intuitive molecular orbital picture that serves as a bridge between the spectra and the electronic structures. The pre-edges contain information about both ligand-field strengths and orbital covalencies, which can be understood by analyzing the RAS wavefunction. The RAS method can thus be used to predict and rationalize the effects of changes in both the oxidation state and ligand environment in a number of hard X-ray studies of small and medium-sized molecular systems.

  5. Statistical theory of relaxation of high-energy electrons in quantum Hall edge states

    NASA Astrophysics Data System (ADS)

    Lunde, Anders Mathias; Nigg, Simon E.

    2016-07-01

    We investigate theoretically the energy exchange between the electrons of two copropagating, out-of-equilibrium edge states with opposite spin polarization in the integer quantum Hall regime. A quantum dot tunnel coupled to one of the edge states locally injects electrons at high energy. Thereby a narrow peak in the energy distribution is created at high energy above the Fermi level. A second downstream quantum dot performs an energy-resolved measurement of the electronic distribution function. By varying the distance between the two dots, we are able to follow every step of the energy exchange and relaxation between the edge states, even analytically under certain conditions. In the absence of translational invariance along the edge, e.g., due to the presence of disorder, energy can be exchanged by non-momentum-conserving two-particle collisions. For weakly broken translational invariance, we show that the relaxation is described by coupled Fokker-Planck equations. From these we find that relaxation of the injected electrons can be understood statistically as a generalized drift-diffusion process in energy space for which we determine the drift velocity and the dynamical diffusion parameter. Finally, we provide a physically appealing picture in terms of individual edge-state heating as a result of the relaxation of the injected electrons.

  6. Deployable Air Beam Fender System (DAFS): Energy Absorption Performance Analysis

    DTIC Science & Technology

    2007-03-30

    its energy absorption performance. Quarter-scale and full-scale models were evaluated and compared to protot ype tests for a variety of inflation...pressures, impact berthing conditions, and ballast levels. Model predictions were validated with correlated test data. The explicit FEA method captured...was used. In step 1, the fender was inflated to the specified inflation pressure and the acceleration caused by gravity (386.4 in./s 2) was applied

  7. Mechanical properties and energy absorption characteristics of a polyurethane foam

    SciTech Connect

    Goods, S.H.; Neuschwanger, C.L.; Henderson, C.; Skala, D.M.

    1997-03-01

    Tension, compression and impact properties of a polyurethane encapsulant foam have been measured as a function of foam density. Significant differences in the behavior of the foam were observed depending on the mode of testing. Over the range of densities examined, both the modulus and the elastic collapse stress of the foam exhibited power-law dependencies with respect to density. The power-law relationship for the modulus was the same for both tension and compression testing and is explained in terms of the elastic compliance of the cellular structure of the foam using a simple geometric model. Euler buckling is used to rationalize the density dependence of the collapse stress. Neither tension nor compression testing yielded realistic measurements of energy absorption (toughness). In the former case, the energy absorption characteristics of the foam were severely limited due to the inherent lack of tensile ductility. In the latter case, the absence of a failure mechanism led to arbitrary measures of energy absorption that were not indicative of true material properties. Only impact testing revealed an intrinsic limitation in the toughness characteristics of the material with respect to foam density. The results suggest that dynamic testing should be used when assessing the shock mitigating qualities of a foam.

  8. High Energy Absorption Top Nozzle For A Nuclaer Fuel Assembly

    DOEpatents

    Sparrow, James A.; Aleshin, Yuriy; Slyeptsov, Aleksey

    2004-05-18

    A high energy absorption top nozzle for a nuclear fuel assembly that employs an elongated upper tubular housing and an elongated lower tubular housing slidable within the upper tubular housing. The upper and lower housings are biased away from each other by a plurality of longitudinally extending springs that are restrained by a longitudinally moveable piston whose upward travel is limited within the upper housing. The energy imparted to the nozzle by a control rod scram is mostly absorbed by the springs and the hydraulic affect of the piston within the nozzle.

  9. Reactivity of the laccase trinuclear copper active site with dioxygen: An x-ray absorption edge study

    SciTech Connect

    Cole, J.L.; Tan, G.O.; Yang, E.K.; Hodgson, K.O.; Solomon, E.I. )

    1990-03-14

    The multicopper oxidases (laccase, ascorbate oxidase, ceruloplasmin) catalyze the four-electron reduction of dioxygen to water. Laccase contains four Cu atoms: a type 1, a type 2, and a coupled binuclear type 3 center. Low-temperature MCD studies of laccase have demonstrated that the type 2 and type 3 centers comprise a trinuclear Cu cluster site and this model has been supported in a recent x-ray crystal structure of ascorbate oxidase. In the present study, x-ray absorption edge spectroscopy has been used to determine Cu oxidation states following reaction of reduced laccase derivatives with dioxygen, leading to a description of which of the Cu centers is required for reactivity.

  10. Experimental station for laser-based picosecond time-resolved x-ray absorption near-edge spectroscopy

    NASA Astrophysics Data System (ADS)

    Dorchies, F.; Fedorov, N.; Lecherbourg, L.

    2015-07-01

    We present an experimental station designed for time-resolved X-ray Absorption Near-Edge Spectroscopy (XANES). It is based on ultrashort laser-plasma x-ray pulses generated from a table-top 100 mJ-class laser at 10 Hz repetition rate. A high transmission (10%-20%) x-ray beam line transport using polycapillary optics allows us to set the sample in an independent vacuum chamber, providing high flexibility over a wide spectral range from 0.5 up to 4 keV. Some XANES spectra are presented, demonstrating 1% noise level in only ˜1 mn and ˜100 cumulated laser shots. Time-resolved measurements are reported, indicating that the time resolution of the entire experimental station is 3.3 ± 0.6 ps rms.

  11. On the enzymatic activity of catalase: an iron L-edge X-ray absorption study of the active centre.

    PubMed

    Bergmann, Nora; Bonhommeau, Sébastien; Lange, Kathrin M; Greil, Stefanie M; Eisebitt, Stefan; de Groot, Frank; Chergui, Majed; Aziz, Emad F

    2010-05-14

    Catalase and methaemoglobin have very similar haem groups, which are both ferric, yet catalase decomposes hydrogen peroxide to water and oxygen very efficiently, while methaemoglobin does not. Structural studies have attributed this behaviour to their different distal environments. Here we present Fe L(2,3)-edge X-ray absorption spectra of these proteins in physiological solutions, which reveal clear differences in their electronic structures, in that pi back-donation of the Fe atom occurs in catalase, which confers on it a partial ferryl (Fe(4+)) character, while this is not the case in methaemoglobin. The origin of the Fe(4+) character stems from the proximal tyrosine residue. We also find that both systems are in a high spin state. Temperature effects influence the spectra of catalase only weakly, in agreement with previous studies of its chemical activity. We conclude that the high activity of catalase is not only determined by its distal environment but also by its partial ferryl character.

  12. X-ray absorption edge spectroscopy of Co(II)-binding sites of copper- and zinc-containing proteins.

    PubMed

    Desideri, A; Comin, F; Morpurgo, L; Cocco, D; Calabrese, L; Mondovi, B; Maret, W; Rotilio, G

    1981-10-28

    X-ray absorption near-edge spectroscopy (XANES) of Co(II) in three derivatives of superoxide dismutase, namely [Cu(II)-Co(II)], [Cu(I)-Co(II)] and [...-Co(II)], suggests a tetrahedral coordination of the metal for all compounds. Significant differences, detected in the spectrum of the [Cu(II)-Co(II)] derivative as compared to the other species, indicate that a conformational change and/or a different charge of the imidazole bridging the two metal sites in superoxide dismutase occur in coincidence with the change of copper valence. The XANES spectra of the cobalt derivatives of alcohol dehydrogenase, carbonic anhydrase and stellacyanin show features that can be accounted for by an increasing degree of covalency in the metal first sphere of coordination, in the following order: alcohol dehydrogenase greater than stellacyanin greater than superoxide dismutase greater than or equal to carbonic anhydrase.

  13. Iron K-edge X-ray absorption spectroscopy of the iron-molybdenum cofactor of nitrogenase from Klebsiella pneumoniae.

    PubMed Central

    Arber, J M; Flood, A C; Garner, C D; Gormal, C A; Hasnain, S S; Smith, B E

    1988-01-01

    Iron K-edge X-ray absorption data for the iron-molybdenum cofactor ('FeMoco') from Klebsiella pneumoniae reported here provide the first evidence for long-range structural order in the cofactor [Fe...Fe(Mo) = 0.368 nm in addition to Fe...S = 0.22 nm and Fe...Fe(Mo) = 0.27 nm] and, in contrast with previously published data [Antonio, Teo, Orme-Johnson, Nelson, Groh, Lindahl, Kauzlarich & Averill (1982) J. Am. Chem. Soc. 104, 4703-4705], indicate that most of the iron centres are not co-ordinated to light (oxygen, nitrogen) atoms. This demonstrates that presently available chemical models for FeMoco are inadequate. PMID:3046607

  14. 3D Imaging of Nickel Oxidation States using Full Field X-ray Absorption Near Edge Structure Nanotomography

    SciTech Connect

    Nelson, George; Harris, William; Izzo, John; Grew, Kyle N.

    2012-01-20

    Reduction-oxidation (redox) cycling of the nickel electrocatalyst phase in the solid oxide fuel cell (SOFC) anode can lead to performance degradation and cell failure. A greater understanding of nickel redox mechanisms at the microstructural level is vital to future SOFC development. Transmission x-ray microscopy (TXM) provides several key techniques for exploring oxidation states within SOFC electrode microstructure. Specifically, x-ray nanotomography and x-ray absorption near edge structure (XANES) spectroscopy have been applied to study samples of varying nickel (Ni) and nickel oxide (NiO) compositions. The imaged samples are treated as mock SOFC anodes containing distinct regions of the materials in question. XANES spectra presented for the individual materials provide a basis for the further processing and analysis of mixed samples. Images of composite samples obtained are segmented, and the distinct nickel and nickel oxide phases are uniquely identified using full field XANES spectroscopy. Applications to SOFC analysis are discussed.

  15. Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption

    SciTech Connect

    Schmidt, Norman; Fink, Rainer H.; Clark, Tim; Urquhart, Stephen G.

    2011-10-14

    We present high resolution oxygen K near-edge x-ray absorption spectra of the acenaphthenequinone (ANQ) derivative 3,8-dibromo-5,6-dichloro-ANQ (Br{sub 2}Cl{sub 2}-ANQ). The spectral features exhibit an almost identical vibronic fine structure compared to that shown by ANQ. The unequal distances of the vibronic levels as derived from the least-squares fit analysis of the vibronic progressions allows us to determine the anharmonicity of the excited state potentials involved. We conclude that a single vibrational progression couples to the resonant excitation of O 1s core electrons preferentially. Comparison of the two ANQ derivatives gives a clear indication that the vibronic mode corresponds to a C=O stretching mode, rather than coupling to a C-H mode as suggested previously. These conclusions are supported by density functional theory calculations.

  16. Anisotropy of chemical bonds in collagen molecules studied by X-ray absorption near-edge structure (XANES) spectroscopy.

    PubMed

    Lam, Raymond S K; Metzler, Rebecca A; Gilbert, Pupa U P A; Beniash, Elia

    2012-03-16

    Collagen type I fibrils are the major building blocks of connective tissues. Collagen fibrils are anisotropic supramolecular structures, and their orientation can be revealed by polarized light microscopy and vibrational microspectroscopy. We hypothesized that the anisotropy of chemical bonds in the collagen molecules, and hence their orientation, might also be detected by X-ray photoemission electron spectromicroscopy (X-PEEM) and X-ray absorption near-edge structure (XANES) spectroscopy, which use linearly polarized synchrotron light. To test this hypothesis, we analyzed sections of rat-tail tendon, composed of parallel arrays of collagen fibrils. The results clearly indicate that XANES-PEEM is sensitive to collagen fibril orientation and, more specifically, to the orientations of carbonyl and amide bonds in collagen molecules. These data suggest that XANES-PEEM is a promising technique for characterizing the chemical composition and structural organization at the nanoscale of collagen-based connective tissues, including tendons, cartilage, and bone.

  17. Extremely asymmetric diffraction as a method of determining magneto-optical constants for X-rays near absorption edges

    SciTech Connect

    Andreeva, M. A.; Repchenko, Yu. L.; Smekhova, A. G.; Dumesnil, K.; Wilhelm, F.; Rogalev, A.

    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.

  18. Electrospun nanofibers of Er{sup 3+}-doped TiO{sub 2} with photocatalytic activity beyond the absorption edge

    SciTech Connect

    Zheng, Yali; Wang, Wenzhong

    2014-02-15

    Er{sup 3+}-doped TiO{sub 2} nanofibers with different Er{sup 3+} contents were prepared via electrospinning and characterized by X-ray diffraction, scanning electron microscopy, ultraviolet–visible diffuse reflectance spectroscopy and photocurrent measurement. Photocatalytic activities of the as-prepared samples were evaluated by the decolorization of methyl orange aqueous solution under simulated solar light irradiation. The results indicated that the photocatalytic activity of Er{sup 3+}-doped TiO{sub 2} nanofibers was much higher than that of the undoped one, and the optimal dosage of Er{sup 3+} at 1 mol% achieved the highest degradation rate. Moreover, the photocatalytic activity of Er{sup 3+}-doped TiO{sub 2} nanofibers under the irradiation of light with the wavelength beyond the absorption edge of TiO{sub 2} was explored by the decolorization of a dye, rhodamine B and the photodegradation of a typical colorless pollutant, phenol. The results further revealed the mechanism of the enhanced photocatalytic activity through Er{sup 3+} doping in TiO{sub 2} nanofibers. - Graphical abstract: Display Omitted - Highlights: ●Er{sup 3+}:TiO{sub 2} nanofibers with different Er{sup 3+} contents were prepared via electrospinning. ●The photocatalytic activity of Er{sup 3+}:TiO{sub 2} was much higher than that of undoped one. ●Er{sup 3+}:TiO{sub 2} could be activated by the light with wavelength beyond the absorption edge.

  19. Relative edge energy in the stability of transition metal nanoclusters of different motifs.

    PubMed

    Zhao, X J; Xue, X L; Guo, Z X; Li, S F

    2016-07-07

    When a structure is reduced to a nanometer scale, the proportion of the edge atoms increases significantly, which can play a crucial role in determining both their geometric and electronic properties, as demonstrated by the recently established generalized Wulff construction principle [S. F. Li, et al., Phys. Rev. Lett., 2013, 111, 115501]. Consequently, it is of great interest to clarify quantitatively the role of the edge atoms that dominate the motifs of these nanostructures. In principle, establishing an effective method valid for determining the absolute value of the surface energy and particularly the edge energy for a given nanostructure is expected to resolve such a problem. However, hitherto, it is difficult to obtain the absolute edge energy of transition metal clusters, particularly when their sizes approach the nanometer regime. In this paper, taking Ru nanoclusters as a prototypical example, our first-principles calculations introduce the concept of relative edge energy (REE), reflecting the net edge atom effect over the surface (facet) atom effect, which is fairly powerful to quasi-quantitatively estimate the critical size at which the crossover occurs between different configurations of a given motif, such as from an icosahedron to an fcc nanocrystal. By contrast, the bulk effect should be re-considered to rationalize the power of the REE in predicting the relative stability of larger nanostructures between different motifs, such as fcc-like and hcp-like nanocrystals.

  20. Wavelength and energy dependent absorption of unconventional fuel mixtures

    NASA Astrophysics Data System (ADS)

    Khan, N.; Saleem, Z.; Mirza, A. A.

    2005-11-01

    Economic considerations of laser induced ignition over the normal electrical ignition of direct injected Compressed Natural Gas (CNG) engines has motivated automobile industry to go for extensive research on basic characteristics of leaner unconventional fuel mixtures to evaluate practical possibility of switching over to the emerging technologies. This paper briefly reviews the ongoing research activities on minimum ignition energy and power requirements of natural gas fuels and reports results of present laser air/CNG mixture absorption coefficient study. This study was arranged to determine the thermo-optical characteristics of high air/fuel ratio mixtures using laser techniques. We measured the absorption coefficient using four lasers of multiple wavelengths over a wide range of temperatures and pressures. The absorption coefficient of mixture was found to vary significantly over change of mixture temperature and probe laser wavelengths. The absorption coefficients of air/CNG mixtures were measured using 20 watts CW/pulsed CO2 laser at 10.6μm, Pulsed Nd:Yag laser at 1.06μm, 532 nm (2nd harmonic) and 4 mW CW HeNe laser at 645 nm and 580 nm for temperatures varying from 290 to 1000K using optical transmission loss technique.

  1. Pressure Induced Phase Transition in PbTiO3 Studied by X-ray Absorption Spectroscopy at the Ti K edge

    SciTech Connect

    Dhaussy, A. C.; Marinel, S.; Veres, A.; Jaouen, N.; Itie, J. P.; Rogalev, A.

    2007-01-19

    The Ti-K edge X-ray Absorption Near Edge Structure (XANES) for CaTiO3 and PbTiO3 have been measured under high pressure in a diamond anvil cell at room temperature. Despite the huge absorption from the diamond cell and the sample high quality XANES allows us to observe that in CaTiO3 no change occurs when applying pressure, at the opposite of PbTiO3 in which the pre-edge features vary strongly. It allows studying the phase transition from ferroelectric to paraelectric phase in PbTiO3 from the local point of view. Under pressure the change in intensity of the pre-edge indicates qualitatively that the Ti atom is moving toward the centre of the oxygen octahedron along the c-axis.

  2. X-ray absorption near-edge structure micro-spectroscopy study of vanadium speciation in Phycomyces blakesleeanus mycelium.

    PubMed

    Žižić, Milan; Dučić, Tanja; Grolimund, Daniel; Bajuk-Bogdanović, Danica; Nikolic, Miroslav; Stanić, Marina; Križak, Strahinja; Zakrzewska, Joanna

    2015-09-01

    Vanadium speciation in the fungus Phycomyces blakesleeanus was examined by X-ray absorption near-edge structure (XANES) spectroscopy, enabling assessment of oxidation states and related molecular symmetries of this transition element in the fungus. The exposure of P. blakesleeanus to two physiologically important vanadium species (V(5+) and V(4+)) resulted in the accumulation of this metal in central compartments of 24 h old mycelia, most probably in vacuoles. Tetrahedral V(5+), octahedral V(4+), and proposed intracellular complexes of V(5+) were detected simultaneously after addition of a physiologically relevant concentration of V(5+) to the mycelium. A substantial fraction of the externally added V(4+) remained mostly in its original form. However, observable variations in the pre-edge-peak intensities in the XANES spectra indicated intracellular complexation and corresponding changes in the molecular coordination symmetry. Vanadate complexation was confirmed by (51)V NMR and Raman spectroscopy, and potential binding compounds including cell-wall constituents (chitosan and/or chitin), (poly)phosphates, DNA, and proteins are proposed. The evidenced vanadate complexation and reduction could also explain the resistance of P. blakesleeanus to high extracellular concentrations of vanadium.

  3. Minerals discovered in paleolithic black pigments by transmission electron microscopy and micro-X-ray absorption near-edge structure

    NASA Astrophysics Data System (ADS)

    Chalmin, E.; Vignaud, C.; Salomon, H.; Farges, F.; Susini, J.; Menu, M.

    2006-05-01

    Analysis of archeological materials aims to rediscover the know-how of prehistoric men by determining the nature of the painting matter, its preparation mode, and the geographic origin of its raw materials. The preparation mode of the painting matter of the paleolithic rock art apparently consisted of mixing, grinding, and also heat-treatment. In this study, we focus on black pigments and more particularly manganese oxides. Using the combined approach of transmission electron microscopy (TEM) and Mn K-edge X-ray absorption near-edge structure (XANES) spectroscopy, we analyzed a variety of archeological black painted samples. The studied pigments arise from the caves of Ekain (Basque country, Spain), Labastide and Gargas (Hautes-Pyrénées, France). In addition, a black “crayon” (i.e., a “pen”) from the cave of Combe Saunière (Dordogne, France) was also investigated. From the analysis of these painting matters, several unusual minerals have been identified as black pigment, such as manganite, groutite, todorokite and birnessite. These conclusions enable us to estimate the technical level of paleolithic artists: they didn’t use heat-treatment to prepare black painting matter. Consequently, the unusual mineralogy found in some of these pigments suggests that some of the manganese ores are coming from geological settings that are sometimes relatively far away from the Dordogne and Basque region such as in Ariège (central-oriental Pyrénées).

  4. Cerium valence in cerium-exchanged Preyssler`s heteropolyanion through x-ray absorption near-edge structure

    SciTech Connect

    Antonio, M.R.; Soderholm, L.

    1994-12-21

    The sodium ion in the heteropolytungstate known as the Preyssler anion, [NaP{sub 5}W{sub 30}O{sub 110}]{sup 14{minus}}, was exchanged with cerium from aqueous solutions of ammonium ceric nitrate, [NH{sub 4}]{sub 2}Ce{sup IV}(NO{sub 3}){sub 6}, as described by Creaser et al. The valence of cerium in this heteropolyanion was determined through Ce L-edge XANES, X-ray absorption near-edge structure. The XANES results demonstrate that cerium is trivalent in the Ce-exchanged Preyssler heteropolyanion in the solid state and in aqueous solution (1 M H{sub 2}SO{sub 4}) at rest potential and after constant-potential, bulk electrolysis at-0.55 V vs SCE. The encapsulated sodium ion of the Preyssler anion was shown to be directly exchangeable with Ce{sup III} by prolonged (48 h), high temperature (165 {degrees}C) aqueous treatments with either Ce(NO{sub 3}){sub 3}{lg_bullet}6H{sub 2}O or CeCl{sub 3}{lg_bullet}7H{sub 2}O in Teflon-lined pressure vessels.

  5. Multi-epoch Detections of Water Ice Absorption in Edge-on Disks around Herbig Ae Stars: PDS 144N and PDS 453

    NASA Astrophysics Data System (ADS)

    Terada, Hiroshi; Tokunaga, Alan T.

    2017-01-01

    We report the multi-epoch detections of water ice in 2.8–4.2 μ {{m}} spectra of two Herbig Ae stars, PDS 144N (A2 IVe) and PDS 453 (F2 Ve), which have an edge-on circumstellar disk. The detected water ice absorption is found to originate from their protoplanetary disks. The spectra show a relatively shallow absorption of water ice of around 3.1 μ {{m}} for both objects. The optical depths of the water ice absorption are ∼0.1 and ∼0.2 for PDS 144N and PDS 453, respectively. Compared to the water ice previously detected in low-mass young stellar objects with an edge-on disk with a similar inclination angle, these optical depths are significantly lower. It suggests that stronger UV radiation from the central stars effectively decreases the water ice abundance around the Herbig Ae stars through photodesorption. The water ice absorption in PDS 453 shows a possible variation of the feature among the six observing epochs. This variation could be due to a change of absorption materials passing through our line of sight to the central star. The overall profile of the water ice absorption in PDS 453 is quite similar to the absorption previously reported in the edge-on disk object d216-0939, and this unique profile may be seen only at a high inclination angle in the range of 76°–80°.

  6. Decoherence of high-energy electrons in weakly disordered quantum Hall edge states

    NASA Astrophysics Data System (ADS)

    Nigg, Simon E.; Lunde, Anders Mathias

    2016-07-01

    We investigate theoretically the phase coherence of electron transport in edge states of the integer quantum Hall effect at filling factor ν =2 , in the presence of disorder and inter edge state Coulomb interaction. Within a Fokker-Planck approach, we calculate analytically the visibility of the Aharonov-Bohm oscillations of the current through an electronic Mach-Zehnder interferometer. In agreement with recent experiments, we find that the visibility is independent of the energy of the current-carrying electrons injected high above the Fermi sea. Instead, it is the amount of disorder at the edge that sets the phase space available for inter edge state energy exchange and thereby controls the visibility suppression.

  7. Conformal energy currents on the edge of a topological superconductor

    NASA Astrophysics Data System (ADS)

    Self, Chris N.; Pachos, Jiannis K.; Wootton, James R.; Iblisdir, Sofyan

    2017-03-01

    The boundary of a two-dimensional topological superconductor can be modeled by a conformal field theory. Here we demonstrate the behaviors of this high level description emerging from a microscopic model at finite temperatures. To achieve that, we analyze the low-energy sector of Kitaev's honeycomb lattice model and probe its energy current. We observe that the scaling of the energy current with temperature reveals the central charge of the conformal field theory, which is in agreement with the Chern number of the bulk. Importantly, these currents can discriminate between distinct topological phases at finite temperatures. We assess the resilience of this measurement of the central charge under coupling disorder, bulk dimerization, and defects at the boundary, thus establishing it as a favorable means of experimentally probing topological superconductors.

  8. Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.

    PubMed

    Hetényi, Balázs; De Angelis, Filippo; Giannozzi, Paolo; Car, Roberto

    2004-05-08

    We calculate the near-edge x-ray-absorption fine structure of H(2)O in the gas, hexagonal ice, and liquid phases using heuristic density-functional based methods. We present a detailed comparison of our results with experiment. The differences between the ice and water spectra can be rationalized in terms of the breaking of hydrogen bonds around the absorbing molecule. In particular the increase in the pre-edge absorption feature from ice to water is shown to be due to the breaking of a donor hydrogen bond. We also find that in water approximately 19% of hydrogen bonds are broken.

  9. Low-temperature adsorption of H2S on Ni(001) studied by near-edge- and surface-extended-x-ray-absorption fine structure

    NASA Astrophysics Data System (ADS)

    McGrath, R.; MacDowell, A. A.; Hashizume, T.; Sette, F.; Citrin, P. H.

    1989-11-01

    The adsorption of H2S on Ni(001) has been studied with surface-extended x-ray-absorption fine structure and near-edge x-ray-absorption fine structure (NEXAFS) using the AT&T Bell Laboratories X15B beamline at the National Synchrotron Light Source. At 95 K and full saturation coverage, ~0.45 monolayer (ML) of S atoms in fourfold-hollow sites are produced, characteristic of room-temperature adsorption, accompanied by ~0.05 ML of oriented molecular H2S. Both these atomic and molecular chemisorbed species are buried under ~0.9 ML of disordered physisorbed H2S. No evidence for HS is found. Above 190 K the two molecular H2S phases desorb, leaving only dissociated S. These findings differ from previously reported interpretations of data obtained with high-resolution electron-energy-loss spectroscopy. They also exemplify the utility of NEXAFS for identifying and quantifying atomic and molecular surface species even when their difference involves only H and the two species coexist.

  10. Fundamental absorption edge and normal dispersion of β-LiNaSO4 single crystal

    NASA Astrophysics Data System (ADS)

    Abdulwahab, A. M.

    2016-12-01

    Lithium sodium sulfate (LiNaSO4)single crystal is synthesized and grown by the slow evaporation of supersaturated aqueous solution at constant temperature (303 K). Powder X-ray diffraction is measured at room temperature in order to identify the grown crystal. Transmittance and reflectance measurements are used to study the optical properties of this crystal at room temperature phase (β-LiNaSO4). The type of transition is determined. The values of optical energy gap, phonon energy and phonon equivalent temperature are calculated. Refractive index and extinction coefficient are calculated as functions of photon energy. The obtained optical data of β-LiNaSO4 crystal are used to check the validity of both Wemple-DiDomenico and Cauchy-Sellimaier dispersion relations. Normal dispersion parameters of this crystal are calculated for the first time.

  11. On the energy dissipation rate at the inner edge of circumbinary discs

    NASA Astrophysics Data System (ADS)

    Terquem, Caroline; Papaloizou, John C. B.

    2017-01-01

    We study, by means of numerical simulations and analysis, the details of the accretion process from a disc on to a binary system. We show that energy is dissipated at the edge of a circumbinary disc and this is associated with the tidal torque that maintains the cavity: angular momentum is transferred from the binary to the disc through the action of compressional shocks and viscous friction. These shocks can be viewed as being produced by fluid elements that drift into the cavity and, before being accreted, are accelerated on to trajectories that send them back to impact the disc. The rate of energy dissipation is approximately equal to the product of potential energy per unit mass at the disc's inner edge and the accretion rate, estimated from the disc parameters just beyond the cavity edge, that would occur without the binary. For very thin discs, the actual accretion rate on to the binary may be significantly less. We calculate the energy emitted by a circumbinary disc taking into account energy dissipation at the inner edge and also irradiation arising there from reprocessing of light from the stars. We find that, for tight PMS binaries, the SED is dominated by emission from the inner edge at wavelengths between 1-4 and 10 μm. This may apply to systems like CoRoT 223992193 and V1481 Ori.

  12. Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection–Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies

    PubMed Central

    2014-01-01

    Atomistic level understanding of interaction of α,β-unsaturated carbonyls with late transition metals is a key prerequisite for rational design of new catalytic materials with the desired selectivity toward C=C or C=O bond hydrogenation. The interaction of this class of compounds with transition metals was investigated on α,β-unsaturated ketone isophorone on Pd(111) as a prototypical system. In this study, infrared reflection–absorption spectroscopy (IRAS), near-edge X-ray absorption fine structure (NEXAFS) experiments, and density functional theory calculations including van der Waals interactions (DFT+vdW) were combined to obtain detailed information on the binding of isophorone to palladium at different coverages and on the effect of preadsorbed hydrogen on the binding and adsorption geometry. According to these experimental observations and the results of theoretical calculations, isophorone adsorbs on Pd(111) in a flat-lying geometry at low coverages. With increasing coverage, both C=C and C=O bonds of isophorone tilt with respect to the surface plane. The tilting is considerably more pronounced for the C=C bond on the pristine Pd(111) surface, indicating a prominent perturbation and structural distortion of the conjugated π system upon interaction with Pd. Preadsorbed hydrogen leads to higher tilting angles of both π bonds, which points to much weaker interaction of isophorone with hydrogen-precovered Pd and suggests the conservation of the in-plane geometry of the conjugated π system. The results of the DFT+vdW calculations provide further insights into the perturbation of the molecular structure of isophorone on Pd(111). PMID:26089998

  13. Interaction of Isophorone with Pd(111): A Combination of Infrared Reflection-Absorption Spectroscopy, Near-Edge X-ray Absorption Fine Structure, and Density Functional Theory Studies.

    PubMed

    Dostert, Karl-Heinz; O'Brien, Casey P; Riedel, Wiebke; Savara, Aditya; Liu, Wei; Oehzelt, Martin; Tkatchenko, Alexandre; Schauermann, Swetlana

    2014-12-04

    Atomistic level understanding of interaction of α,β-unsaturated carbonyls with late transition metals is a key prerequisite for rational design of new catalytic materials with the desired selectivity toward C=C or C=O bond hydrogenation. The interaction of this class of compounds with transition metals was investigated on α,β-unsaturated ketone isophorone on Pd(111) as a prototypical system. In this study, infrared reflection-absorption spectroscopy (IRAS), near-edge X-ray absorption fine structure (NEXAFS) experiments, and density functional theory calculations including van der Waals interactions (DFT+vdW) were combined to obtain detailed information on the binding of isophorone to palladium at different coverages and on the effect of preadsorbed hydrogen on the binding and adsorption geometry. According to these experimental observations and the results of theoretical calculations, isophorone adsorbs on Pd(111) in a flat-lying geometry at low coverages. With increasing coverage, both C=C and C=O bonds of isophorone tilt with respect to the surface plane. The tilting is considerably more pronounced for the C=C bond on the pristine Pd(111) surface, indicating a prominent perturbation and structural distortion of the conjugated π system upon interaction with Pd. Preadsorbed hydrogen leads to higher tilting angles of both π bonds, which points to much weaker interaction of isophorone with hydrogen-precovered Pd and suggests the conservation of the in-plane geometry of the conjugated π system. The results of the DFT+vdW calculations provide further insights into the perturbation of the molecular structure of isophorone on Pd(111).

  14. Implications for High Energy Blazar Spectra from Intergalactic Absorption Calculations

    NASA Technical Reports Server (NTRS)

    Stecker, F

    2008-01-01

    Given a knowledge of the density spectra intergalactic low energy photons as a function of redshift, one can derive the intrinsic gamma-ray spectra and luminosities of blazars over a range of redshifts and look for possible trends in blazar evolution. Stecker, Baring & Summerlin have found some evidence hinting that TeV blazars with harder spectra have higher intrinsic TeV gamma-ray luminosities and indicating that there may be a correlation of spectral hardness and luminosity with redshift. Further work along these lines, treating recent observations of the blazers lES02291+200 and 3C279 in the TeV and sub-TeV energy ranges, has recently been explored by Stecker & Scully. GLAST will observe and investigate many blazars in the GeV energy range and will be sensitive to blazers at higher redshifts. I examine the implications high redshift gamma-ray absorption for both theoretical and observational blazer studies.

  15. WATER, ENERGY AND LIFE: FRESH VIEWS FROM THE WATER'S EDGE.

    PubMed

    Pollack, G H

    2010-12-03

    Recent observations have shown an unexpected feature of water adjacent to hydrophilic surfaces: the presence of wide interfacial zone that excludes solutes. The exclusion zone is charged, while the water beyond is oppositely charged, yielding a battery-like feature. The battery is powered by absorbed radiant energy. Implications of this energetic feature are discussed. It appears that the presence of this 'exclusion zone' may play an important role in the behavior of aqueous systems.

  16. Studies on mass energy-absorption coefficients and effective atomic energy-absorption cross sections for carbohydrates

    NASA Astrophysics Data System (ADS)

    Ladhaf, Bibifatima M.; Pawar, Pravina P.

    2015-04-01

    We measured here the mass attenuation coefficients (μ/ρ) of carbohydrates, Esculine (C15H16O9), Sucrose (C12H22O11), Sorbitol (C6H14O6), D-Galactose (C6H12O6), Inositol (C6H12O6), D-Xylose (C5H10O5) covering the energy range from 122 keV up to 1330 keV photon energies by using gamma ray transmission method in a narrow beam good geometry set-up. The gamma-rays were detected using NaI(Tl) scintillation detection system with a resolution of 8.2% at 662 keV. The attenuation coefficient data were then used to obtain the total attenuation cross-section (σtot), molar extinction coefficients (ε), mass-energy absorption coefficients (μen/ρ) and effective (average) atomic energy-absorption cross section (σa,en) of the compounds. These values are found to be in good agreement with the theoretical values calculated based on XCOM data.

  17. Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al(3+)·(H2O)6, and Aqueous Al(OH)4(-).

    PubMed

    Fulton, John L; Govind, Niranjan; Huthwelker, Thomas; Bylaska, Eric J; Vjunov, Aleksei; Pin, Sonia; Smurthwaite, Tricia D

    2015-07-02

    We probe, at high energy resolution, the double electron excitation (KLII&II) X-ray absorption region that lies approximately 115 eV above the main Al K-edge (1566 eV) of α-alumina and sodium aluminate. The two solid standards, α-alumina (octahedral) and sodium aluminate (tetrahedral), are compared to aqueous species that have the same Al coordination symmetries, Al(3+)·6H2O (octahedral) and Al(OH)4(-) (tetrahedral). For the octahedral species, the edge height of the KLII&III-edge is approximately 10% of the main K-edge; however, the edge height is much weaker (3% of K-edge height) for Al species with tetrahedral symmetry. For the α-alumina and aqueous Al(3+)·6H2O the KLII&III spectra contain white line features and extended absorption fine structure (EXAFS) that mimics the K-edge spectra. The KLII&III-edge feature interferes with an important region in the EXAFS spectra of the crystalline and aqueous standards. The K-edge spectra and K-edge energy positions are predicted using time-dependent density functional theory (TDDFT). The TDDFT calculations for the K-edge X-ray absorption near-edge spectra (XANES) reproduce the observed transitions in the experimental spectra of the four Al species. The KLII&II and KLI onsets and their corresponding chemical shifts for the four standards are estimated using the delta self-consistent field (ΔSCF) method.

  18. Computing at the leading edge: Research in the energy sciences

    SciTech Connect

    Mirin, A.A.; Van Dyke, P.T.

    1994-02-01

    The purpose of this publication is to highlight selected scientific challenges that have been undertaken by the DOE Energy Research community. The high quality of the research reflected in these contributions underscores the growing importance both to the Grand Challenge scientific efforts sponsored by DOE and of the related supporting technologies that the National Energy Research Supercomputer Center (NERSC) and other facilities are able to provide. The continued improvement of the computing resources available to DOE scientists is prerequisite to ensuring their future progress in solving the Grand Challenges. Titles of articles included in this publication include: the numerical tokamak project; static and animated molecular views of a tumorigenic chemical bound to DNA; toward a high-performance climate systems model; modeling molecular processes in the environment; lattice Boltzmann models for flow in porous media; parallel algorithms for modeling superconductors; parallel computing at the Superconducting Super Collider Laboratory; the advanced combustion modeling environment; adaptive methodologies for computational fluid dynamics; lattice simulations of quantum chromodynamics; simulating high-intensity charged-particle beams for the design of high-power accelerators; electronic structure and phase stability of random alloys.

  19. Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.

    PubMed

    Myhre, Rolf H; Coriani, Sonia; Koch, Henrik

    2016-06-14

    Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high-energy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core-valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.

  20. Chemical analysis for optimal synthesis of ferrihydrite-modified diatomite using soft X-ray absorption near-edge structure spectroscopy

    NASA Astrophysics Data System (ADS)

    Xiong, Wenhui; Peng, Jian; Hu, Yongfeng

    2009-12-01

    Effects of process parameters such as concentrations of FeCl2, NaOH, and drying temperature on the formation mechanism and chemical characteristics of ferrihydrite-modified diatomite are studied by using X-ray absorption near-edge structure spectroscopy. The spectra were recorded in total electron yield mode and/or fluorescence yield mode to investigate the chemical nature of Fe and Si on the surface and/or in the bulk of ferrihydrite-modified diatomite, respectively. It was found that only the surface SiO2 was partially dissolved in the NaOH solution with stirring and heating, whereas the bulk of diatomite seemed to be preserved. The dissolved Si was incorporated into the structure of ferrihydrite to form the 2-line Si-containing ferrihydrite on the surface of diatomite. The crystalline degree of ferrihydrite increased with the increasing FeCl2 concentration and the Brunauer-Emmett-Teller specific surface area of ferrihydrite-modified diatomite decreased with the increasing FeCl2 concentration. The crystalline degree of ferrihydrite decreased with the increase of NaOH concentration. The high temperature calcination caused an energy shift in the Si L-edge spectra to the high energy side and a transformation of Si-containing ferrihydrite to crystallized hematite might occur when ferrihydrite-modified diatomite is calcined at 900°C. In this study, the optimal synthesis conditions for the ferrihydrite-modified diatomite with the least crystalline Si-containing ferrihydrite and the highest surface area were found to be as the follows: 0.5 M FeCl2 solution, 6 M NaOH solution and drying temperature of 50°C.

  1. Electrosynthesis of ZnO nanorods and nanotowers: Morphology and X-ray Absorption Near Edge Spectroscopy studies

    NASA Astrophysics Data System (ADS)

    Sigircik, Gokmen; Erken, Ozge; Tuken, Tunc; Gumus, Cebrail; Ozkendir, Osman M.; Ufuktepe, Yuksel

    2015-06-01

    Deposition mechanism of nano-structured ZnO films has been investigated in the absence and presence of chloride ions from aqueous solution. The resulting opto-electronic properties were interpreted extensively, using X-ray diffraction (XRD), X-ray Absorption Near Edge Spectroscopy (XANES), field emission scanning electron microscopy (FE-SEM), UV-Visible spectroscopy and four probe techniques. The ZnO deposition is mass transport controlled process and the interaction of chloride ions with the surface has great influence on diffusion kinetics, considering the substantial species (Zn2+ and OH-) involved in the construction of ZnO film. This effect does not change major lattice parameters, as shown with detailed analysis of XRD data. However, the texture coefficient (Tc) (0 0 2) value is higher in presence of chloride ions containing synthesis solution which gave vertically aligned, well defined and uniformly dispersed nanorods structure. The calculated Eg values are in the range 3.28-3.41 eV and 3.22-3.31 eV for ZnO nanorods and nanotowers synthesized at different deposition periods, respectively. Furthermore, the charge mobility values regarding the deposition periods were measured to be in the ranges from 130.4 to 449.2 cm2 V-1 s-1 and 126.2 to 204.7 cm2 V-1 s-1 for nanorods and nanotowers, respectively. From XANES results, it was shown that the Zn K-edge spectrum is dominated by the transition of Zn 1s core electrons into the unoccupied Zn 4p states of the conduction band. Comparing the rod and tower nano-structured ZnO thin films, the excitation behavior of valence band electrons is different. Moreover, the density states of Zn 4p are higher for ZnO nanorods.

  2. Local disorder investigation in NiS(2-x)Se(x) using Raman and Ni K-edge x-ray absorption spectroscopies.

    PubMed

    Marini, C; Joseph, B; Caramazza, S; Capitani, F; Bendele, M; Mitrano, M; Chermisi, D; Mangialardo, S; Pal, B; Goyal, M; Iadecola, A; Mathon, O; Pascarelli, S; Sarma, D D; Postorino, P

    2014-11-12

    We report on Raman and Ni K-edge x-ray absorption investigations of a NiS(2-x)Se(x) (with x = 0.00, 0.50/0.55, 0.60, and 1.20) pyrite family. The Ni K-edge absorption edge shows a systematic shift going from an insulating phase (x = 0.00 and 0.50) to a metallic phase (x = 0.60 and 1.20). The near-edge absorption features show a clear evolution with Se doping. The extended x-ray absorption fine structure data reveal the evolution of the local structure with Se doping which mainly governs the local disorder. We also describe the decomposition of the NiS(2-x)Se(x) Raman spectra and investigate the weights of various phonon modes using Gaussian and Lorentzian profiles. The effectiveness of the fitting models in describing the data is evaluated by means of Bayes factor estimation. The Raman analysis clearly demonstrates the disorder effects due to Se alloying in describing the phonon spectra of NiS(2-x)Se(x) pyrites.

  3. Local electronic structure of aqueous zinc acetate: oxygen K-edge X-ray absorption and emission spectroscopy on micro-jets.

    PubMed

    Golnak, Ronny; Atak, Kaan; Suljoti, Edlira; Hodeck, Kai F; Lange, Kathrin M; Soldatov, Mikhail A; Engel, Nicholas; Aziz, Emad F

    2013-06-07

    Oxygen K-edge X-ray absorption, emission, and resonant inelastic X-ray scattering spectra were measured to site selectively gain insights into the electronic structure of aqueous zinc acetate solution. The character of the acetate ion and the influence of zinc and water on its local electronic structure are discussed.

  4. Energy absorption characteristics of lightweight structural member by stacking conditions

    NASA Astrophysics Data System (ADS)

    Choi, Juho; Yang, Yongjun; Hwang, Woochae; Pyeon, Seokbeom; Min, Hanki; Yeo, Ingoo; Yang, Inyoung

    2012-04-01

    The recent trend in vehicle design is aimed at improving crash safety and environmental-friendliness. To solve these issues, the needs for lighter vehicle to limit exhaust gas and improve fuel economy has been requested for environmental-friendliness. Automobile design should be made for reduced weight once the safety of vehicle is maintained. In this study, composite structural members were manufactured using carbon fiber reinforced plastic (CFRP) which are representative lightweight structural materials. Carbon fiber has been researched as alternative to metals for lightweight vehicle and better fuel economy. CFRP is an anisotropic material which is the most widely adapted lightweight structural member because of their inherent design flexibility and high specific strength and stiffness. Also, variation of CFRP interface number is important to increase the energy absorption capacity. In this study, one type of circular shaped composite tube was used, combined with reinforcing foam. The stacking condition was selected to investigate the effect of the fiber orientation angle and interface number. The crashworthy behavior of circular composite material tubes subjected to static axial compression under same conditions is reported. The axial static collapse tests were carried out for each section member. The collapse modes and the energy absorption capability of the members were analyzed.

  5. Energy absorption characteristics of lightweight structural member by stacking conditions

    NASA Astrophysics Data System (ADS)

    Choi, Juho; Yang, Yongjun; Hwang, Woochae; Pyeon, Seokbeom; Min, Hanki; Yeo, Ingoo; Yang, Inyoung

    2011-11-01

    The recent trend in vehicle design is aimed at improving crash safety and environmental-friendliness. To solve these issues, the needs for lighter vehicle to limit exhaust gas and improve fuel economy has been requested for environmental-friendliness. Automobile design should be made for reduced weight once the safety of vehicle is maintained. In this study, composite structural members were manufactured using carbon fiber reinforced plastic (CFRP) which are representative lightweight structural materials. Carbon fiber has been researched as alternative to metals for lightweight vehicle and better fuel economy. CFRP is an anisotropic material which is the most widely adapted lightweight structural member because of their inherent design flexibility and high specific strength and stiffness. Also, variation of CFRP interface number is important to increase the energy absorption capacity. In this study, one type of circular shaped composite tube was used, combined with reinforcing foam. The stacking condition was selected to investigate the effect of the fiber orientation angle and interface number. The crashworthy behavior of circular composite material tubes subjected to static axial compression under same conditions is reported. The axial static collapse tests were carried out for each section member. The collapse modes and the energy absorption capability of the members were analyzed.

  6. Energy Absorption Structure of Laser Supported Detonation Wave

    NASA Astrophysics Data System (ADS)

    Wang, Bin; Yamaguchi, Toshikazu; Hatai, Keigo; Komurasaki, Kimiya; Arakawa, Yoshihiro

    2010-05-01

    In Repetitive Pulsed (RP) laser propulsion, when the high energy laser beam is focused in the thruster, Laser Supported Detonation (LSD) wave is generated. This LSD wave converts the laser energy to the enthalpy of the blast wave, which will then apply impulse to the wall of the thruster. Therefore, the energy absorption structure and sustaining condition of LSD wave are important to be understood, which was still not clear though some visualized experiments have been conducted by Ushio et al. before. In this paper, 2-wavelength Mach-Zehnder interferometry is brought to investigate the electron density distribution of LSD area. At the same time, the temperature of the laser induced plasma is measured by an emission spectroscopy experiment, and calculated based on the assumption of local thermal equilibrium. The results show that in LSD, the electron density has a peak (as high as 2×1024[m-3]) behind the shock wave. The irradiated laser can be entirely absorbed before reaching the position of this peak. As a result, a new peak is always generating in front of the old one and this propagating has the same velocity as that of the blast wave. In this way, high heating ratio is sustained right after the shock front. However, as the laser pulse energy becomes lower, the propagating peak cannot catch up with the blast wave anymore, which leads to a termination of the LSD wave. From this study, it is found that for sustaining the LSD wave, a sufficiently thin laser absorption layer is necessary.

  7. Photoconductivity measurements of x-ray absorption fine structures in liquids in the soft x-ray region: Si and Cl K-edge

    SciTech Connect

    Sham, T.K.; Xiong, J.Z.; Feng, X.H.; Holroyd, R.A.; Yang, B.X.

    1992-12-31

    Photoconductivity measurements of X-ray absorption fine structures (XAFS) at the Si and Cl K-edge have been carried out in a liquid cell for (CH{sub 3}){sub 4},Si [(CH{sub 3}){sub 3}Si]{sub 4}Si and eitheras a pure liquid or 2,2,4-trimethylpentane solution. It is found that for the pure liquids and their concentrated hydrocarbon solutions, all K-edge XAFS spectra are inverted as expected under the condition of total absorption. A sharp conductivity dip is also observed in CCl{sub 4} at the Cl K-edge. The concentration dependence of the XAFS spectrum of CCl{sub 4} is reported. These results are discussed in terms of soft X-ray induced ion yields of the solute and solvent molecules in liquids.

  8. Photoconductivity measurements of x-ray absorption fine structures in liquids in the soft x-ray region: Si and Cl K-edge

    SciTech Connect

    Sham, T.K.; Xiong, J.Z.; Feng, X.H. . Dept. of Chemistry); Holroyd, R.A. ); Yang, B.X. )

    1992-01-01

    Photoconductivity measurements of X-ray absorption fine structures (XAFS) at the Si and Cl K-edge have been carried out in a liquid cell for (CH[sub 3])[sub 4],Si [(CH[sub 3])[sub 3]Si][sub 4]Si and eitheras a pure liquid or 2,2,4-trimethylpentane solution. It is found that for the pure liquids and their concentrated hydrocarbon solutions, all K-edge XAFS spectra are inverted as expected under the condition of total absorption. A sharp conductivity dip is also observed in CCl[sub 4] at the Cl K-edge. The concentration dependence of the XAFS spectrum of CCl[sub 4] is reported. These results are discussed in terms of soft X-ray induced ion yields of the solute and solvent molecules in liquids.

  9. Femtosecond laser-induced modification of potassium-magnesium silicate glasses: An analysis of structural changes by near edge x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Seuthe, T.; Höfner, M.; Reinhardt, F.; Tsai, W. J.; Bonse, J.; Eberstein, M.; Eichler, H. J.; Grehn, M.

    2012-05-01

    The effects of femtosecond laser pulse irradiation on the glass structure of alkaline silicate glasses were investigated by x-ray absorption near edge structure spectroscopy using the beamline of the Physikalisch-Technische Bundesanstalt at the electron synchrotron BESSY II in Berlin (Germany) by analyzing the magnesium K-edge absorption peak for different laser fluences. The application of fluences above the material modification threshold (2.1 J/cm2) leads to a characteristic shift of ˜1.0 eV in the K-edge revealing a reduced (˜3%) mean magnesium bond length to the ligated oxygen ions (Mg-O) along with a reduced average coordination number of the Mg ions.

  10. Residual thermal and moisture influences on the strain energy release rate analysis of edge delamination

    NASA Technical Reports Server (NTRS)

    Obrien, T. K.; Raju, I. S.; Garber, D. P.

    1985-01-01

    A laminated plate theory analysis is developed to calculate the strain energy release rate associated with edge delamination growth in a composite laminate. The analysis includes the contribution of residual thermal and moisture stresses to the strain energy released. The strain energy release rate, G, increased when residual thermal effects were combined with applied mechanical strains, but then decreased when increasing moisture content was included. A quasi-three-dimensional finite element analysis indicated identical trends and demonstrated these same trends for the individual strain energy release rate components, G sub I and G sub II, associated with interlaminar tension and shear. An experimental study indicated that for T300/5208 graphite-epoxy composites, the inclusion of residual thermal and moisture stresses did not significantly alter the calculation of interlaminar fracture toughness from strain energy release rate analysis of edge delamination data taken at room temperature, ambient conditions.

  11. Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges.

    PubMed

    Xu, Wei; Liu, Lijuan; Cui, Mingqi; Zheng, Lei; Hu, Yongfeng; Marcelli, Augusto; Wu, Ziyu

    2013-01-01

    The cubic calcium sulfide (CaS) is a well known system and an attractive building block material for many luminescence technological applications. However, it is essential to achieve an accurate understanding of its electronic structure in order to engineer its band structure for optimized applications. Here a study of the electronic structure of CaS by means of X-ray absorption spectroscopy performed at both Ca and S K-edges, and calculations performed in the framework of the multiple-scattering theory and of the finite difference method are presented. At the Ca K-edge the presence of an anomalous d states feature is discussed while in the S K-edge spectrum the presence of a pre-edge shoulder owing to the hybridization among Ca d states and S p states is pointed out. Although the l-projected density of states of CaS is in good agreement with previous first-principles calculations, the standard muffin-tin potential is inadequate to reproduce near-edge structures at both Ca and S K-edges in this system. Indeed, with its highly symmetric and less compact structure, CaS is characterized by a large set of collinear atomic configurations that pose severe constraints on the construction of the atomic potential. On the contrary, the finite-difference method with no muffin-tin approximation is more suitable for X-ray absorption calculations in this system.

  12. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    SciTech Connect

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

  13. Vanadium bisimide bonding investigated by X-ray crystallography, 51V and 13C nuclear magnetic resonance spectroscopy, and V L(3,2)-edge X-ray absorption near-edge structure spectroscopy.

    PubMed

    La Pierre, Henry S; Minasian, Stefan G; Abubekerov, Mark; Kozimor, Stosh A; Shuh, David K; Tyliszczak, Tolek; Arnold, John; Bergman, Robert G; Toste, F Dean

    2013-10-07

    Syntheses of neutral halide and aryl vanadium bisimides are described. Treatment of VCl2(NtBu)[NTMS(N(t)Bu)], 2, with PMe3, PEt3, PMe2Ph, or pyridine gave vanadium bisimides via TMSCl elimination in good yield: VCl(PMe3)2(N(t)Bu)2 3, VCl(PEt3)2(N(t)Bu)2 4, VCl(PMe2Ph)2(N(t)Bu)2 5, and VCl(Py)2(N(t)Bu)2 6. The halide series (Cl-I) was synthesized by use of TMSBr and TMSI to give VBr(PMe3)2(N(t)Bu)2 7 and VI(PMe3)2(N(t)Bu)2 8. The phenyl derivative was obtained by reaction of 3 with MgPh2 to give VPh(PMe3)2(N(t)Bu)2 9. These neutral complexes are compared to the previously reported cationic bisimides [V(PMe3)3(N(t)Bu)2][Al(PFTB)4] 10, [V(PEt3)2(N(t)Bu)2][Al(PFTB)4] 11, and [V(DMAP)(PEt3)2(N(t)Bu)2][Al(PFTB)4] 12 (DMAP = dimethylaminopyridine, PFTB = perfluoro-tert-butoxide). Characterization of the complexes by X-ray diffraction, (13)C NMR, (51)V NMR, and V L(3,2)-edge X-ray absorption near-edge structure (XANES) spectroscopy provides a description of the electronic structure in comparison to group 6 bisimides and the bent metallocene analogues. The electronic structure is dominated by π bonding to the imides, and localization of electron density at the nitrogen atoms of the imides is dictated by the cone angle and donating ability of the axial neutral supporting ligands. This phenomenon is clearly seen in the sensitivity of (51)V NMR shift, (13)C NMR Δδ(αβ), and L3-edge energy to the nature of the supporting phosphine ligand, which defines the parameters for designing cationic group 5 bisimides that would be capable of breaking stronger σ bonds. Conversely, all three methods show little dependence on the variable equatorial halide ligand. Furthermore, this analysis allows for quantification of the electronic differences between vanadium bisimides and the structurally analogous mixed Cp/imide system CpV(N(t)Bu)X2 (Cp = C5H5(1-)).

  14. [Chlorine speciation and concentration in cultivated soil in the northeastern China studied by X-ray absorption near edge structure].

    PubMed

    Li, Jing; Lang, Chun-Yan; Ma, Ling-Ling; Xu, Dian-Dou; Zheng, Lei; Lu, Yu-Nanz; Cui Li-Rui; Zhang, Xiao-Meng

    2014-10-01

    A procedure has been proposed to determine chlorine speciation and concentration in soil with X-ray absorption near edge structure (XANES), and this method was applied to study the cultivated soil (bog, dark brown and black cultivated soil) in the Northeastern China. Qualitative analysis was carried out by least-squares fitting of sample spectra with standard spectra of three model compounds (NaCl, 3-chloropropionic acid, chlorophenol red). Linear correlation between the absolute fluorescence intensity of a series of NaCl standards and the Cl concentration was used as quantification standard for measuring the total Cl concentration in samples. The detection limits,relative standard deviation (RSD), recoveries were 2 mg · kg(-1), 0%-5% and 77%-133%, respectively. The average concentration of total Cl was 19 mg · kg(-1). The average relative content was as high as 61% of organochlorine with the concentration of 1-2 times as high as the concentration of inorganic chloride. The distribution trend of the total Cl, inorganic chloride and organic chlorine in different types of soil was: bog arable soil > dark brown soil > black soil. In conclusion, XANES is a reliable method to nondestructively characterize the speciation and concentration of chlorine in soil, which would provide some basic data for the future study of the chlorine's biogeochemical transformations.

  15. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

    PubMed

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2016-02-15

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems.

  16. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    PubMed

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

  17. The speciation of soluble sulphur compounds in bacterial culture fluids by X-ray absorption near edge structure spectroscopy.

    PubMed

    Franz, Bettina; Lichtenberg, Henning; Hormes, Josef; Dahl, Christiane; Prange, Alexander

    2009-11-01

    Over the last decade X-ray absorption near edge structure (XANES) spectroscopy has been used in an increasing number of microbiological studies. In addition to other applications it has served as a valuable tool for the investigation of the sulphur globules deposited intra- or extracellularly by certain photo- and chemotrophic sulphur-oxidizing (Sox) bacteria. For XANES measurements, these deposits can easily be concentrated by filtration or sedimentation through centrifugation. However, during oxidative metabolism of reduced sulphur compounds, such as sulphide or thiosulphate, sulphur deposits are not the only intermediates formed. Soluble intermediates such as sulphite may also be produced and released into the medium. In this study, we explored the potential of XANES spectroscopy for the detection and speciation of sulphur compounds in culture supernatants of the phototrophic purple sulphur bacterium Allochromatium vinosum. More specifically, we investigated A. vinosum DeltasoxY, a strain with an in frame deletion of the soxY gene. This gene encodes an essential component of the thiosulphate-oxidizing Sox enzyme complex. Improved sample preparation techniques developed for the DeltasoxY strain allowed for the first time not only the qualitative but also the quantitative analysis of bacterial culture supernatants by XANES spectroscopy. The results thus obtained verified and supplemented conventional HPLC analysis of soluble sulphur compounds. Sulphite and also oxidized organic sulphur compounds were shown by XANES spectroscopy to be present, some of which were not seen when standard HPLC protocols were used.

  18. Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation.

    PubMed

    Villaume, Sebastien; Ekström, Ulf; Ottosson, Henrik; Norman, Patrick

    2010-06-07

    The relativistic four-component static exchange approach for calculation of near-edge X-ray absorption spectra has been reviewed. Application of the method is made to the Au(111) interface and the adsorption of methanethiol by a study of the near sulfur L-edge spectrum. The binding energies of the sulfur 2p(1/2) and 2p(3/2) sublevels in methanethiol are determined to be split by 1.2 eV due to spin-orbit coupling, and the binding energy of the 2p(3/2) shell is lowered from 169.2 eV for the isolated system to 167.4 and 166.7-166.8 eV for methanethiol in mono- and di-coordinated adsorption sites, respectively (with reference to vacuum). In the near L-edge X-ray absorption fine structure spectrum only the sigma*(S-C) peak at 166 eV remains intact by surface adsorption, whereas transitions of predominantly Rydberg character are largely quenched in the surface spectra. The sigma*(S-H) peak of methanethiol is replaced by low-lying, isolated, sigma*(S-Au) peak(s), where the number of peaks in the latter category and their splittings are characteristic of the local bonding situation of the sulfur.

  19. New methodological approach for the vanadium K-edge X-ray absorption near-edge structure interpretation: application to the speciation of vanadium in oxide phases from steel slag.

    PubMed

    Chaurand, Perrine; Rose, Jérôme; Briois, Valérie; Salome, Murielle; Proux, Olivier; Nassif, Vivian; Olivi, Luca; Susini, Jean; Hazemann, Jean-Louis; Bottero, Jean-Yves

    2007-05-17

    This paper presents a comparison between several methods dedicated to the interpretation of V K-edge X-ray absorption near-edge structure (XANES) features. V K-edge XANES spectra of several V-bearing standard compounds were measured in an effort to evaluate advantages and limits of each method. The standard compounds include natural minerals and synthetic compounds containing vanadium at various oxidation state (from +3 to +5) and in different symmetry (octahedral, tetrahedral, and square pyramidal). Correlations between normalized pre-edge peak area and its centroid position have been identified as the most reliable method for determining quantitative and accurate redox and symmetry information for vanadium. This methodology has been previously developed for the Fe K edge. It is also well adapted for the V K edge and is less influenced by the standard choice than other methods. This methodology was applied on an "environmental sample," i.e., a well-crystallized leached steel slag containing vanadium as traces. Micro-XANES measurements allowed elucidating the microdistribution of vanadium speciation in leached steel slag. The vanadium exhibits an important evolution from the unaltered to the altered phases. Its oxidation state increases from +3 to +5 together with the decrease of its symmetry (from octahedral to tetrahedral).

  20. Effects of Photon Absorption in High Energy Heavy Ion Collisions

    NASA Astrophysics Data System (ADS)

    Winchell, Joshua; Somanathan, Sidharth; Fries, Ranier

    2014-09-01

    Photons are an important probe of the hot and dense nuclear matter created in high-energy collisions of nuclei at the Relativistic Heavy Ion Collider (RHIC) and the Large Hadron Collider (LHC). Since the mean free path of photons is larger than the size of the fireball of nuclear matter, final state interactions of photons are usually neglected. In light of recent tension between theoretical calculations and data from RHIC and LHC, we study the effect of reabsorption of photons on elliptic flow v2 and on the nuclear modification factor RAA. We consider photons emitted in primary hard collisions and thermal photons from quark-gluon plasma and hot hadron gas. We use the jet-quenching code PPM to simulate the propagation of those photons in a fireball of quark-gluon plasma and hot hadron gas created by collisions of heavy nuclei. For the absorption cross-sections we consider three different approaches: (a) Compton and pair production processes calculated by us in a static approximation, (b) the photon damping rates calculated by Thoma (1995), and (c) absorption rates derived from a recent photon calculation by van Hees et al.

  1. X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

    NASA Astrophysics Data System (ADS)

    Sancho-Juan, O.; Cantarero, A.; Garro, N.; Cros, A.; Martínez-Criado, G.; Salomé, M.; Susini, J.; Olguín, D.; Dhar, S.

    2009-07-01

    By means of x-ray absorption near-edge structure (XANES) several Ga1-xMnxN (0.03edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding \\mathrm {t_{2}}\\uparrow band localized in the gap region, and the corresponding anti-bonding state \\mathrm {t_{2}}\\downarrow , which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

  2. X-ray Absorption Spectroscopy Characterization of Electrochemical Processes in Renewable Energy Storage and Conversion Devices

    SciTech Connect

    Farmand, Maryam

    2013-05-19

    The development of better energy conversion and storage devices, such as fuel cells and batteries, is crucial for reduction of our global carbon footprint and improving the quality of the air we breathe. However, both of these technologies face important challenges. The development of lower cost and better electrode materials, which are more durable and allow more control over the electrochemical reactions occurring at the electrode/electrolyte interface, is perhaps most important for meeting these challenges. Hence, full characterization of the electrochemical processes that occur at the electrodes is vital for intelligent design of more energy efficient electrodes. X-ray absorption spectroscopy (XAS) is a short-range order, element specific technique that can be utilized to probe the processes occurring at operating electrode surfaces, as well for studying the amorphous materials and nano-particles making up the electrodes. It has been increasingly used in recent years to study fuel cell catalysts through application of the and #916; and mgr; XANES technique, in combination with the more traditional X-ray Absorption Near Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) techniques. The and #916; and mgr; XANES data analysis technique, previously developed and applied to heterogeneous catalysts and fuel cell electrocatalysts by the GWU group, was extended in this work to provide for the first time space resolved adsorbate coverages on both electrodes of a direct methanol fuel cell. Even more importantly, the and #916; and mgr; technique was applied for the first time to battery relevant materials, where bulk properties such as the oxidation state and local geometry of a cathode are followed.

  3. Applications of “Tender” Energy (1-5 keV) X-ray Absorption Spectroscopy in Life Sciences

    SciTech Connect

    Northrup, Paul; Leri, Alessandra; Tappero, Ryan

    2016-02-15

    The “tender” energy range of 1 to 5 keV, between the energy ranges of most “hard” (>5 keV) and “soft” (<1 keV) synchrotron X-ray facilities, offers some unique opportunities for synchrotron-based X-ray absorption fine structure spectroscopy in life sciences. In particular the K absorption edges of Na through Ca offer opportunities to study local structure, speciation, and chemistry of many important biological compounds, structures and processes. This is an area of largely untapped science, in part due to a scarcity of optimized facilities. Such measurements also entail unique experimental challenges. Lastly, this brief review describes the technique, its experimental challenges, recent progress in development of microbeam measurement capabilities, and several highlights illustrating applications in life sciences.

  4. Applications of “Tender” Energy (1-5 keV) X-ray Absorption Spectroscopy in Life Sciences

    DOE PAGES

    Northrup, Paul; Leri, Alessandra; Tappero, Ryan

    2016-02-15

    The “tender” energy range of 1 to 5 keV, between the energy ranges of most “hard” (>5 keV) and “soft” (<1 keV) synchrotron X-ray facilities, offers some unique opportunities for synchrotron-based X-ray absorption fine structure spectroscopy in life sciences. In particular the K absorption edges of Na through Ca offer opportunities to study local structure, speciation, and chemistry of many important biological compounds, structures and processes. This is an area of largely untapped science, in part due to a scarcity of optimized facilities. Such measurements also entail unique experimental challenges. Lastly, this brief review describes the technique, its experimental challenges,more » recent progress in development of microbeam measurement capabilities, and several highlights illustrating applications in life sciences.« less

  5. Direct nitrogen fixation at the edges of graphene nanoplatelets as efficient electrocatalysts for energy conversion

    PubMed Central

    Jeon, In-Yup; Choi, Hyun-Jung; Ju, Myung Jong; Choi, In Taek; Lim, Kimin; Ko, Jaejung; Kim, Hwan Kyu; Kim, Jae Cheon; Lee, Jae-Joon; Shin, Dongbin; Jung, Sun-Min; Seo, Jeong-Min; Kim, Min-Jung; Park, Noejung; Dai, Liming; Baek, Jong-Beom

    2013-01-01

    Nitrogen fixation is essential for the synthesis of many important chemicals (e.g., fertilizers, explosives) and basic building blocks for all forms of life (e.g., nucleotides for DNA and RNA, amino acids for proteins). However, direct nitrogen fixation is challenging as nitrogen (N2) does not easily react with other chemicals. By dry ball-milling graphite with N2, we have discovered a simple, but versatile, scalable and eco-friendly, approach to direct fixation of N2 at the edges of graphene nanoplatelets (GnPs). The mechanochemical cracking of graphitic C−C bonds generated active carbon species that react directly with N2 to form five- and six-membered aromatic rings at the broken edges, leading to solution-processable edge-nitrogenated graphene nanoplatelets (NGnPs) with superb catalytic performance in both dye-sensitized solar cells and fuel cells to replace conventional Pt-based catalysts for energy conversion. PMID:23877200

  6. Near-edge X-ray Absorption Fine Structure (NEXAFS) Spectroscopy study on Chlorinated Graphene through Plasma-based Surface Functionalization

    NASA Astrophysics Data System (ADS)

    Zhang, Xu; Schiros, Theanne; Nordlund, Dennis; Shin, Yong Cheol; Kong, Jing; Dresselhaus, Mildred; Palacios, Tomas; MIT/Columbia University/SLAC Collaboration

    2015-03-01

    Plasma-based chlorination is a promising technique to realize controllable doping in graphene, while maintaining its high mobility. Meanwhile, synchrotron-based X-ray spectroscopy provides us a sensitive probe to investigate the surface states of functionalizing dopants in graphene. Here, we systematically studied the electronic states of chlorinated graphene on different substrates, including surface binding energy, dopant concentration and work function shift by use of Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy, XPS and photoemission threshold measurements. The concentration of absorbed chlorine is high enough to generate a distinct NEXAFS resonance at 286.2 eV (1s -> π* transition for C-Cl bonds). It is remarkable that the sp2 carbon core-hole exciton (291.85eV) retained its sharpness even after treatment, indicating the long-range periodicity in graphene is largely preserved. This distinguishes our approach as a noninvasive and effective doping method. The interaction between Cl and graphene also exhibits strong substrate effects: for Cu, graphene's Fermi level is shifted downwards by 0.35eV, while for graphene on SiO2, the much (4-5 times) higher chlorine concentration causes EF to shift by 0.9eV.

  7. Experimental versus ab initio x-ray absorption of iron-doped zirconia: Trends in O K -edge spectra as a function of iron doping

    NASA Astrophysics Data System (ADS)

    Douma, D. H.; Ciprian, R.; Lamperti, A.; Lupo, P.; Cianci, E.; Sangalli, D.; Casoli, F.; Nasi, L.; Albertini, F.; Torelli, P.; Debernardi, A.

    2014-11-01

    We present an experimental study of x-ray absorption near edge structure (XANES) at L2 ,3,M2 ,3, and K edges of, respectively, Fe, Zr, and O in iron-doped zirconia (ZrO2:Fe ) for different Fe dopant concentrations x (from x ˜6 % to x ˜25 % at.) and make the comparison with ab initio simulations at the O K -edge. The x-ray magnetic circular dichroism (XMCD) measurements show no evidence of ferromagnetic (FM) order for all the analyzed samples in agreement with our ab initio simulations, which show an antiferromagnetic (AFM) order. We found that substituting Zr with Fe atoms leads to a radical change in the O K -edge XANES spectrum, especially in the pre-edge region where a pre-edge peak appears. This pre-edge peak is ascribed to dipole transitions from O 1 s to O 2 p states that are hybridized with the unoccupied Fe 3 d states. Both theoretical and experimental results reveal that the intensity of the pre-edge peak increases with Fe concentration, suggesting the increase of unoccupied Fe 3 d states. The increase of Fe concentration increases oxygen vacancies as required for charge neutrality and consequently improves AFM ordering. According to our first-principles calculations, the effect of one Fe atom is mostly localized in the first oxygen shell and vanishes as one moves far from it. Thus the increase of the O K -pre-edge peak with increasing Fe concentration is due to the increase of percentage of oxygen atoms that are near neighbors to Fe atoms.

  8. NOTE: Near surface photon energy spectra outside a 6 MV field edge

    NASA Astrophysics Data System (ADS)

    Edwards, C. R.; Mountford, P. J.

    2004-09-01

    The purpose of this study was to investigate the difference between a 6 MV linear accelerator x-ray energy spectrum outside the field edge near a phantom surface, and the corresponding spectrum on the central axis. The Monte Carlo code MCNP-4A was used to calculate the spectra on the central axis and at 1, 2, 5 and 10 cm from the edge of a 4 × 4 cm2, 10 × 10 cm2 and 15 × 15 cm2 field. Compared to the spectrum on the central axis, the spectra outside the field edge showed two distinct regions: a broad peak below about 0.5 MeV, and a lower amplitude, less rapidly changing region at higher energies from 0.5 to 6 MeV. The lower energy peak was due to scattered photons, and the higher energy component was due mainly to primary photons transmitted through the jaws of the secondary collimator. The potential impact of these spectral differences on critical organ photon dosimetry was determined by calculating the ratio of the sensitivity of a Scanditronix EDD-5 diode and of a LiF:Mg:Ti thermoluminescent dosimeter (TLD) outside the field edge to their respective sensitivity at the calibration position on the central axis. The lower energy peak combined with the non-uniform energy sensitivity of each detector produced up to a two-thirds overestimate of x-ray dose outside the field by the diode, whereas the response ratio of the TLD was about unity. These results indicated that a similar evaluation was required for profile measurements of a dynamic wedged field and measurements in an intensity modulated beam with either type of detector.

  9. Trichroism in energy-loss near-edge structure spectroscopy: Polarization dependence of near-edge fine structures

    SciTech Connect

    Le Bosse, Jean-Claude; Epicier, Thierry; Chermette, Henry

    2007-08-15

    The goal of this paper is to relate the current of inelastically scattered electrons collected in a transmission electron microscope (TEM) to the double differential electron energy-loss cross section. Up to now, this relationship, which depends on the point symmetry around the probed atom site, has been essentially studied in a situation called dichroism. This situation can be encountered when a principal threefold, fourfold, or sixfold rotation axis through the probed atom site exists. The electron energy-loss cross section is then a linear combination of longitudinal and transversal cross sections, and the weights of these components are cos{sup 2} {theta}{sub q} and sin{sup 2} {theta}{sub q}, where {theta}{sub q} is the angle between the scattering wave vector q and the principal rotation axis. The first aim of this paper is to find the dependence on q of the cross section in all other cases, that is to say, when the symmetry around the probed atom site is described with one of the eight low symmetry point groups C{sub 1}, S{sub 2}, C{sub 1h}, C{sub 2}, C{sub 2h}, C{sub 2v}, D{sub 2}, and D{sub 2h}. In these eight cases of low symmetry, three distinct situations called trichroism can be distinguished. In these situations, the cross section is expressed in terms of the cross sections obtained for six, four, or three particular orientations of the scattering wave vector. The second aim of this paper is to provide an expression of the inelastically scattered electron current collected in a TEM for these three situations of trichroism. This current is expressed in terms of experimental parameters, such as the incident beam convergence, the collector acceptance, the electron beam kinetic energy, and the sample orientation. As in the case of dichroism, magic conditions can be found, for which the collected current becomes independent of the single-crystal sample orientation. The case of the C K edge in the nonstoichiometric V{sub 6}C{sub 5} metallic carbide with a

  10. Three-pulse femtosecond spectroscopy of PbSe nanocrystals: 1S bleach nonlinearity and sub-band-edge excited-state absorption assignment.

    PubMed

    Gdor, Itay; Shapiro, Arthur; Yang, Chunfan; Yanover, Diana; Lifshitz, Efrat; Ruhman, Sanford

    2015-02-24

    Above band-edge photoexcitation of PbSe nanocrystals induces strong below band gap absorption as well as a multiphased buildup of bleaching in the 1Se1Sh transition. The amplitudes and kinetics of these features deviate from expectations based on biexciton shifts and state filling, which are the mechanisms usually evoked to explain them. To clarify these discrepancies, the same transitions are investigated here by double-pump-probe spectroscopy. Re-exciting in the below band gap induced absorption characteristic of hot excitons is shown to produce additional excitons with high probability. In addition, pump-probe experiments on a sample saturated with single relaxed excitons prove that the resulting 1Se1Sh bleach is not linear with the number of excitons per nanocrystal. This finding holds for two samples differing significantly in size, demonstrating its generality. Analysis of the results suggests that below band edge induced absorption in hot exciton states is due to excited-state absorption and not to shifted absorption of cold carriers and that 1Se1Sh bleach signals are not an accurate counter of sample excitons when their distribution includes multiexciton states.

  11. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix.

    PubMed

    Kadek, Marius; Konecny, Lukas; Gao, Bin; Repisky, Michal; Ruud, Kenneth

    2015-09-21

    The solution of the Liouville-von Neumann equation in the relativistic Dirac-Kohn-Sham density matrix formalism is presented and used to calculate X-ray absorption cross sections. Both dynamical relaxation effects and spin-orbit corrections are included, as demonstrated by calculations of the X-ray absorption of SF6 near the sulfur L2,3-edges. We also propose an analysis facilitating the interpretation of spectral transitions from real-time simulations, and a selective perturbation that eliminates nonphysical excitations that are artifacts of the finite basis representation.

  12. The study of below and above band-edge imperfection states in In2S3 solar energy materials

    NASA Astrophysics Data System (ADS)

    Ho, Ching-Hwa

    2012-08-01

    β-In2S3 is a nontoxic buffer layer material usually used in a thin-film solar cell due to a lot of vacancies and surface states naturally existing in the crystal to assist in photoelectric conversion. Transition metal (TM)-incorporated β-In2S3 has also been proposed to increase conversion efficiency in In2S3 since multi-photons absorption by intermediate band (IB) would happen in the sulfide. In this paper, single crystals of undoped and Nb-doped β-In2S3 have been grown by the chemical vapor transport (CVT) method using ICl3 as a transport agent. Optical properties of the imperfection states of the crystals are probed by thermoreflectance (TR), photoconductivity (PC), photoluminescence (PL), surface photoconductive response (SPR), optical absorption and photo-voltage-current (photo V-I) measurements. The TR and optical-absorption measurements confirmed that the undoped and Nb-doped β-In2S3 are direct semiconductors with energy gap of 1.935 eV for undoped β-In2S3, 1.923 eV for β-In2S3:Nb0.005, and 1.901 eV for β-In2S3:Nb0.01. For undoped β-In2S3, PC and PL measurements are used to characterize defect transitions below band gap. The above band-edge transitions of undoped β-In2S3 have also been evaluated using PL, PC, and SPR measurements. For the evaluation of Nb-doped β-In2S3, an intermediate band with energy of ∼0.4 eV below the conduction band edge has been detected in the TR measurements in both β-In2S3:Nb0.005 and β-In2S3:Nb0.01. The photo V-I measurements also verified that the photoelectric-conversion efficiency would be enhanced in the β-In2S3 with higher niobium content. Based on the experimental analyses, the optical behavior of the defects, surface states, and IB (formed by Nb) in the In2S3 crystals is thus explored.

  13. Absolute determination of charge-coupled device quantum detection efficiency using Si K-edge x-ray absorption fine structure

    SciTech Connect

    Dunn, J; Steel, A B

    2012-05-06

    We report a method to determine the quantum detection efficiency and the absorbing layers on a front-illuminated charge-coupled device (CCD). The CCD under study, as part of a crystal spectrometer, measures intense continuum x-ray emission from a picosecond laser-produced plasma and spectrally resolves the Si K-edge x-ray absorption fine structure features due to the electrode gate structure of the device. The CCD response across the Si K-edge shows a large discontinuity as well as a number of oscillations that are identified individually and uniquely from Si, SiO{sub 2}, and Si{sub 3}N{sub 4} layers. From the spectral analysis of the structure and K-edge discontinuity, the active layer thickness and the different absorbing layers thickness can be determined precisely. A precise CCD detection model from 0.2-10 keV can be deduced from this highly sensitive technique.

  14. Limitations and design considerations for donor-acceptor systems in luminescent solar concentrators: the effect of coupling-induced red-edge absorption

    NASA Astrophysics Data System (ADS)

    MacQueen, Rowan W.; Tayebjee, Murad J. Y.; Webb, James E. A.; Falber, Alexander; Thordarson, Pall; Schmidt, Timothy W.

    2016-06-01

    Luminescent solar concentrators (LSCs) use luminescence and waveguiding to concentrate photons within thin dielectric slabs for use in photovoltaic, lighting, and photobioreactor applications. Donor-acceptor systems of organic chromophores are widely used in LSCs to broaden the sunlight absorption range and attempt to reduce loss-inducing reabsorption by the emitting chromophore. We use raytrace simulations across a large parameter space to model the performance of LSCs containing two novel donor-acceptor trimers based on the perylene moiety. We find that under certain conditions, trimers outperform single-dye LSCs as expected. However, at higher concentrations, a slight increase in red-edge absorption by the trimers increases reabsorption and has a deleterious effect on LSC performance. This underscores the large effect that even small changes in the red edge can have, and may discourage the use of donor-acceptor schemes with high interchromophore coupling that promotes red-edge absorption. Finally, we show that for a LSC-PV pair, selecting a PV cell that is well-matched with the LSC emission spectrum has a large effect on the flux gain of the system, and that the systems studied here are well-matched to emerging PV technologies.

  15. Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C{sub 6}-ring-containing molecules

    SciTech Connect

    Kolczewski, C.; Puettner, R.; Martins, M.; Schlachter, A.S.; Snell, G.; Sant'Anna, M.M.; Hermann, K.; Kaindl, G.

    2006-01-21

    We report high-resolution C 1s near-edge x-ray-absorption fine-structure (NEXAFS) spectra of the C{sub 6}-ring-containing molecules benzene (C{sub 6}H{sub 6}), 1,3- and 1,4-cyclohexadiene (C{sub 6}H{sub 8}), cyclohexene (C{sub 6}H{sub 10}), cyclohexane (C{sub 6}H{sub 12}), styrene (C{sub 8}H{sub 8}), and ethylbenzene (C{sub 8}H{sub 10}) which allow us to examine the gradual development of delocalization of the corresponding {pi} electron systems. Due to the high experimental resolution, vibrational progressions can be partly resolved in the spectra. The experimental spectra are compared with theoretical NEXAFS spectra obtained from density-functional theory calculations where electronic final-state relaxation is accounted for. The comparison yields very good agreement between theoretical spectra and experimental results. In all cases, the spectra can be described by excitations to {pi}*- and {sigma}*-type final-state orbitals with valence character, while final-state orbitals of Rydberg character make only minor contributions. The lowest C 1s{yields}1{pi}* excitation energy is found to agree in the (experimental and theoretical) spectra of all molecules except for 1,3-cyclohexadiene (C{sub 6}H{sub 8}) where an energy smaller by about 0.6 eV is obtained. The theoretical analysis can explain this result by different binding properties of this molecule compared to the others.

  16. Importance of the green color, absorption gradient, and spectral absorption of chloroplasts for the radiative energy balance of leaves.

    PubMed

    Kume, Atsushi

    2017-03-14

    Terrestrial green plants absorb photosynthetically active radiation (PAR; 400-700 nm) but do not absorb photons evenly across the PAR waveband. The spectral absorbance of photosystems and chloroplasts is lowest for green light, which occurs within the highest irradiance waveband of direct solar radiation. We demonstrate a close relationship between this phenomenon and the safe and efficient utilization of direct solar radiation in simple biophysiological models. The effects of spectral absorptance on the photon and irradiance absorption processes are evaluated using the spectra of direct and diffuse solar radiation. The radiation absorption of a leaf arises as a consequence of the absorption of chloroplasts. The photon absorption of chloroplasts is strongly dependent on the distribution of pigment concentrations and their absorbance spectra. While chloroplast movements in response to light are important mechanisms controlling PAR absorption, they are not effective for green light because chloroplasts have the lowest spectral absorptance in the waveband. With the development of palisade tissue, the incident photons per total palisade cell surface area and the absorbed photons per chloroplast decrease. The spectral absorbance of carotenoids is effective in eliminating shortwave PAR (<520 nm), which contains much of the surplus energy that is not used for photosynthesis and is dissipated as heat. The PAR absorptance of a whole leaf shows no substantial difference based on the spectra of direct or diffuse solar radiation. However, most of the near infrared radiation is unabsorbed and heat stress is greatly reduced. The incident solar radiation is too strong to be utilized for photosynthesis under the current CO2 concentration in the terrestrial environment. Therefore, the photon absorption of a whole leaf is efficiently regulated by photosynthetic pigments with low spectral absorptance in the highest irradiance waveband and through a combination of pigment density

  17. Teaching about Climate Change and Energy with Online Materials and Workshops from On the Cutting Edge

    NASA Astrophysics Data System (ADS)

    Kirk, K. B.; Manduca, C. A.; Myers, J. D.; Loxsom, F.

    2009-12-01

    Global climate change and energy use are among the most relevant and pressing issues in today’s science curriculum, yet they are also complex topics to teach. The underlying science spans multiple disciplines and is quickly evolving. Moreover, a comprehensive treatment of climate change and energy use must also delve into perspectives not typically addressed in geosciences courses, such as public policy and economics. Thus, faculty attempting to address these timely issues face many challenges. To support faculty in teaching these subjects, the On the Cutting Edge faculty development program has created a series of websites and workshop opportunities to provide faculty with information and resources for teaching about climate and energy. A web-based collection of teaching materials was developed in conjunction with the On the Cutting Edge workshops “Teaching about Energy in Geoscience Courses: Current Research and Pedagogy.” The website is designed to provide faculty with examples, references and ideas for either incorporating energy topics into existing geoscience courses or for designing or refining a course about energy. The website contains a collection of over 30 classroom and lab activities contributed by faculty and covering such diverse topics as renewable energy, energy policy and energy conservation. Course descriptions and syllabi for energy courses address audiences ranging from introductory courses to advanced seminars. Other materials available on the website include a collection of visualizations and animations, a catalog of recommended books, presentations and related references from the teaching energy workshops, and ideas for novel approaches or new topics for teaching about energy in the geosciences. The Teaching Climate Change website hosts large collections of teaching materials spanning many different topics within climate change, climatology and meteorology. Classroom activities highlight diverse pedagogic approaches such as role

  18. Optimization of absorption air-conditioning for solar energy applications

    NASA Technical Reports Server (NTRS)

    Perry, E. H.

    1976-01-01

    Improved performance of solar cooling systems using the lithium bromide water absorption cycle is investigated. Included are computer simulations of a solar-cooled house, analyses and measurements of heat transfer rates in absorption system components, and design and fabrication of various system components. A survey of solar collector convection suppression methods is presented.

  19. Chemical forms of sulfur in geological and archeological asphaltenes from Middle East, France, and Spain determined by sulfur K- and L-edge X-ray absorption near-edge structure spectroscopy

    NASA Astrophysics Data System (ADS)

    Sarret, Géraldine; Connan, Jacques; Kasrai, Masoud; Bancroft, G. Michael; Charrié-Duhaut, Armelle; Lemoine, Sylvie; Adam, Pierre; Albrecht, Pierre; Eybert-Bérard, Laurent

    1999-11-01

    Asphaltene samples extracted from archeological and geological bitumens from the Middle East, France, and Spain were studied by sulfur K- and L-edge X-ray absorption near-edge structure (XANES) spectroscopy in combination with isotopic analyses (δ 13C and δD). Within each series, the samples were genetically related by their δ 13C values. The gross and elemental composition and the δD values were used to characterize the weathering state of the samples. Sulfur K- and L-edge XANES results show that in all the samples, dibenzothiophenes are the dominant forms of sulfur. In the least oxidized asphaltenes, minor species include disulfides, alkyl and aryl sulfides, and sulfoxides. With increasing alteration the proportion of oxidized sulfur (sulfoxides, sulfones, sulfonates and sulfates) increases, whereas the disulfide and sulfide content decreases. This evolution is observed in all the series, regardless of the origin of the asphaltenes. This work illustrates the advantages of XANES spectroscopy as a selective probe for determining sulfur speciation in natural samples. It also shows that S K- and L-edge XANES spectroscopy are complementary for identifying the oxidized and reduced forms of sulfur, respectively.

  20. Effects of strain relaxation in Pr0.67Sr0.33MnO3 films probed by polarization dependent X-ray absorption near edge structure

    SciTech Connect

    zhang, Bangmin; Chen, Jingsheng; Venkatesan, T.; Sun, Cheng -Jun; Heald, Steve M.; Chow, Gan Moog; Yang, Ping; Chi, Xiao; Lin, Weinan

    2016-01-28

    In this study, the Mn K edge X-ray absorption near edge structure (XANES) of Pr0.67Sr0.33MnO3 films with different thicknesses on (001) LaAlO3 substrate were measured, and the effects of strain relaxation on film properties were investigated. The films experienced in-plane compressive strain and out-of-plane tensile strain. Strain relaxation evolved with the film thickness. In the polarization dependent XANES measurements, the in-plane (parallel) and out-of-plane (perpendicular) XANES spectrocopies were anisotropic with different absorption energy Er. The resonance energy Er along two directions shifted towards each other with increasing film thickness. Based on the X-ray diffraction results, it was suggested that the strain relaxation weakened the difference of the local environment and probability of electronic charge transfer (between Mn 3d and O 2p orbitals) along the in-plane and out-of-plane directions, which was responsible for the change of Er. XANES is a useful tool to probe the electronic structures, of which the effects on magnetic properties with the strain relaxation was also been studied.

  1. Effects of strain relaxation in Pr0.67Sr0.33MnO3 films probed by polarization dependent X-ray absorption near edge structure

    DOE PAGES

    zhang, Bangmin; Chen, Jingsheng; Venkatesan, T.; ...

    2016-01-28

    In this study, the Mn K edge X-ray absorption near edge structure (XANES) of Pr0.67Sr0.33MnO3 films with different thicknesses on (001) LaAlO3 substrate were measured, and the effects of strain relaxation on film properties were investigated. The films experienced in-plane compressive strain and out-of-plane tensile strain. Strain relaxation evolved with the film thickness. In the polarization dependent XANES measurements, the in-plane (parallel) and out-of-plane (perpendicular) XANES spectrocopies were anisotropic with different absorption energy Er. The resonance energy Er along two directions shifted towards each other with increasing film thickness. Based on the X-ray diffraction results, it was suggested that themore » strain relaxation weakened the difference of the local environment and probability of electronic charge transfer (between Mn 3d and O 2p orbitals) along the in-plane and out-of-plane directions, which was responsible for the change of Er. XANES is a useful tool to probe the electronic structures, of which the effects on magnetic properties with the strain relaxation was also been studied.« less

  2. Edge-enriched, porous carbon-based, high energy density supercapacitors for hybrid electric vehicles.

    PubMed

    Kim, Yong Jung; Yang, Cheol-Min; Park, Ki Chul; Kaneko, Katsumi; Kim, Yoong Ahm; Noguchi, Minoru; Fujino, Takeshi; Oyama, Shigeki; Endo, Morinobu

    2012-03-12

    Supercapacitors can store and deliver energy by a simple charge separation, and thus they could be an attractive option to meet transient high energy density in operating fuel cells and in electric and hybrid electric vehicles. To achieve such requirements, intensive studies have been carried out to improve the volumetric capacitance in supercapacitors using various types and forms of carbons including carbon nanotubes and graphenes. However, conventional porous carbons are not suitable for use as electrode material in supercapacitors for such high energy density applications. Here, we show that edge-enriched porous carbons are the best electrode material for high energy density supercapacitors to be used in vehicles as an auxiliary powertrain. Molten potassium hydroxide penetrates well-aligned graphene layers vertically and consequently generates both suitable pores that are easily accessible to the electrolyte and a large fraction of electrochemically active edge sites. We expect that our findings will motivate further research related to energy storage devices and also environmentally friendly electric vehicles.

  3. Use of L-edge X-ray absorption spectroscopy to characterize multiple valence states of 3 d transition metals; a new probe for mineralogical and geochemical research

    NASA Astrophysics Data System (ADS)

    Cressey, G.; Henderson, C. M. B.; van der Laan, G.

    1993-07-01

    2 p ( L 2,3) X-ray absorption spectra are presented for a range of minerals to demonstrate the usefulness of L-edge spectroscopy as a symmetry- and valenceselective probe. 2 p XAS provides a sensitive fingerprint of the electronic states of 3 d transition metals and can be applied to phases containing mixtures of such elements. Calculated spectra for 3 d n → 2 p 5 3 d n+1 transitions provide a basis for the interpretation of the measured spectra. Thus, in principle, multiple valence states of a particular 3 d metal can be precisely characterized from a single L-edge spectrum. Examples of vanadium L-edge spectra are presented for a range of minerals; these complex spectra hold information concerning the presence of vanadium in multiple valence states. The Cu L-edge spectrum of sulvanite (Cu3 VS4) indicates the presence of both Cu+ and Cu2+; the V L-edge spectrum of the same sample shows that both V2+ and V5+ are present. Spectral simulations representing mixtures of Fe d 5 and Fe d 6 states are used to quantify Fe3+/ ∑Fe in a spinel, a glass, and an amphibole, all of which contain Fe as a major component. To illustrate the sensitivity of 2 p XAS in a dilute system, the Fe L-edge spectrum of amethyst ( α-SiO2: Fe) has been recorded; this spectrum shows that ˜68% of the Fe in amethyst is Fe2+, and ˜32% is Fe3+. Although previous studies on amethyst using other spectroscopic methods cite evidence for Fe4+, there is no indication in the L-edge spectrum for Fe4+ in amethyst. Comparison of theoretical and experimental spectra not only allows the valence states of 3 d ions to be recognised, but also provides site-symmetry information and crystal field parameters for each ion site.

  4. 3D printed elastic honeycombs with graded density for tailorable energy absorption

    NASA Astrophysics Data System (ADS)

    Bates, Simon R. G.; Farrow, Ian R.; Trask, Richard S.

    2016-04-01

    This work describes the development and experimental analysis of hyperelastic honeycombs with graded densities, for the purpose of energy absorption. Hexagonal arrays are manufactured from thermoplastic polyurethane (TPU) via fused filament fabrication (FFF) 3D printing and the density graded by varying cell wall thickness though the structures. Manufactured samples are subject to static compression tests and their energy absorbing potential analysed via the formation of energy absorption diagrams. It is shown that by grading the density through the structure, the energy absorption profile of these structures can be manipulated such that a wide range of compression energies can be efficiently absorbed.

  5. Photonic simulation of topological superconductor edge state and zero-energy mode at a vortex

    PubMed Central

    Tan, Wei; Chen, Liang; Ji, Xia; Lin, Hai-Qing

    2014-01-01

    Photonic simulations of quantum Hall edge states and topological insulators have inspired considerable interest in recent years. Interestingly, there are theoretical predictions for another type of topological states in topological superconductors, but debates over their experimental observations still remain. Here we investigate the photonic analogue of the px + ipy model of topological superconductor. Two essential characteristics of topological superconductor, particle-hole symmetry and px + ipy pairing potentials, are well emulated in photonic systems. Its topological features are presented by chiral edge state and zero-energy mode at a vortex. This work may fertilize the study of photonic topological states, and open up the possibility for emulating wave behaviors in superconductors. PMID:25488408

  6. Simulation of energy absorption spectrum in NaI crystal detector for multiple gamma energy using Monte Carlo method

    SciTech Connect

    Wirawan, Rahadi; Waris, Abdul; Djamal, Mitra; Handayani, Gunawan

    2015-04-16

    The spectrum of gamma energy absorption in the NaI crystal (scintillation detector) is the interaction result of gamma photon with NaI crystal, and it’s associated with the photon gamma energy incoming to the detector. Through a simulation approach, we can perform an early observation of gamma energy absorption spectrum in a scintillator crystal detector (NaI) before the experiment conducted. In this paper, we present a simulation model result of gamma energy absorption spectrum for energy 100-700 keV (i.e. 297 keV, 400 keV and 662 keV). This simulation developed based on the concept of photon beam point source distribution and photon cross section interaction with the Monte Carlo method. Our computational code has been successfully predicting the multiple energy peaks absorption spectrum, which derived from multiple photon energy sources.

  7. Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes – Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes.

    PubMed

    Altman, Alison B; Pemmaraju, C D; Camp, Clément; Arnold, John; Minasian, Stefan G; Prendergast, David; Shuh, David K; Tyliszczak, Tolek

    2015-08-19

    Polarized aluminum K-edge X-ray absorption near edge structure (XANES) spectroscopy and first-principles calculations were used to probe electronic structure in a series of (BDI)Al, (BDI)AlX2, and (BDI)AlR2 coordination compounds (X = F, Cl, I; R = H, Me; BDI = 2,6-diisopropylphenyl-β-diketiminate). Spectral interpretations were guided by examination of the calculated transition energies and polarization-dependent oscillator strengths, which agreed well with the XANES spectroscopy measurements. Pre-edge features were assigned to transitions associated with the Al 3p orbitals involved in metal-ligand bonding. Qualitative trends in Al 1s core energy and valence orbital occupation were established through a systematic comparison of excited states derived from Al 3p orbitals with similar symmetries in a molecular orbital framework. These trends suggested that the higher transition energies observed for (BDI)AlX2 systems with more electronegative X(1-) ligands could be ascribed to a decrease in electron density around the aluminum atom, which causes an increase in the attractive potential of the Al nucleus and concomitant increase in the binding energy of the Al 1s core orbitals. For (BDI)Al and (BDI)AlH2 the experimental Al K-edge XANES spectra and spectra calculated using the eXcited electron and Core-Hole (XCH) approach had nearly identical energies for transitions to final state orbitals of similar composition and symmetry. These results implied that the charge distributions about the aluminum atoms in (BDI)Al and (BDI)AlH2 are similar relative to the (BDI)AlX2 and (BDI)AlMe2 compounds, despite having different formal oxidation states of +1 and +3, respectively. However, (BDI)Al was unique in that it exhibited a low-energy feature that was attributed to transitions into a low-lying p-orbital of b1 symmetry that is localized on Al and orthogonal to the (BDI)Al plane. The presence of this low-energy unoccupied molecular orbital on electron-rich (BDI)Al distinguishes

  8. Light Trapping, Absorption and Solar Energy Harvesting by Artificial Materials

    SciTech Connect

    John, Sajeev

    2014-06-04

    We have studied light trapping in conical pore silicon photonic crystal architectures. We find considerable improvement in solar absorption (relative to nanowires) in a square lattice of conical nano-pores.

  9. Refinement of DNA structures through near-edge X-ray absorption fine structure analysis: applications on guanine and cytosine nucleobases, nucleosides, and nucleotides.

    PubMed

    Hua, Weijie; Gao, Bin; Li, Shuhua; Agren, Hans; Luo, Yi

    2010-10-21

    In this work we highlight the potential of NEXAFS—near-edge X-ray absorption fine structure—analysis to perform refinements of hydrogen-bond structure in DNA. For this purpose we have carried out first-principle calculations of the N1s NEXAFS spectra of the guanine and cytosine nucleobases and their tautomers, nucleosides, and nucleotides in the gas phase, as well as for five crystal structures of guanine, cytosine, or guanosine. The spectra all clearly show imine (π1*) and amine (π2*) nitrogen absorption bands with a characteristic energy difference (Δ). Among all of the intramolecule covalent connections, the tautomerism of hydrogens makes the largest influence, around ±0.4−0.5 eV change of Δ, to the spectra due to a switch of single−double bonds. Deoxyribose and ribose sugars can cause at most 0.2 eV narrowing of Δ, while the phosphate groups have nearly negligible effects on the spectra. Two kinds of intermolecule interactions are analyzed, the hydrogen bonds and the stacking effect, by comparing “compressed” and “expanded” models or by comparing models including or excluding the nearest stacking molecules. The shortening of hydrogen-bond length by 0.2−0.3 Å can result in the reduction of Δ by 0.2−0.8 eV. This is because the hydrogen bonds make the electrons more delocalized, and the amine and imine nitrogens become less distinguishable. Moreover, the hydrogen bond has a different ability to influence the spectra of different crystals, with guanine crystals as the largest (change by 0.8 eV) and the guanosine crystal as the smallest (change by 0.2 eV). The stacking has negligible effects on the spectra in all studied systems. A comparison of guanosine to guanine crystals shows that the sugars in the crystal could create “blocks” in the π-and hydrogen bonds network of bases and thus makes the imine and amine nitrogens more distinguishable with a larger Δ. Our theoretical calculations offer a good match with experimental findings

  10. Cutting-edge technologies of medical radiography: tomosynthesis and double energy

    NASA Astrophysics Data System (ADS)

    Ustinov, A. O.; Dabagov, A. R.

    2017-02-01

    The tomosynthesis technology is on the fringe of linear and computer tomography, combining high information capacity and low exposure. Diagnosing pathology of chest organs at early stages is complicated due to overlapping views of the lung and bone tissues. By using different X-ray energy ranges tissues with different absorption factors are separated and their separate images are received. This technology ensures that pathology is revealed at the early stage during routine screening.

  11. An edge-on charge-transfer design for energy-resolved x-ray detection

    NASA Astrophysics Data System (ADS)

    Shi, Zaifeng; Yang, Haoyu; Cong, Wenxiang; Wang, Ge

    2016-06-01

    As an x-ray beam goes through the human body, it will collect important information via interaction with tissues. Since this interaction is energy-sensitive, the state-of-the-art spectral CT technologies provide higher quality images of biological tissues with x-ray energy information (or spectral information). With existing energy-integrating technologies, a large fraction of energy information is ignored in the x-ray detection process. Although the recently proposed photon-counting technology promises to achieve higher image quality at a lower radiation dose, it suffers from limitations in counting rate, performance uniformity, and fabrication cost. In this paper, we focus on an alternative approach to resolve the energy distribution of transmitted x-ray photons. First, we analyze the x-ray attenuation in a silicon substrate and describe a linear approximation model for x-ray detection. Then, we design an edge-on architecture based on the proposed energy-resolving model. In our design, the x-ray-photon-induced charges are transferred sequentially resembling the working process of a CCD camera. Finally, we numerically evaluate the linear approximation of x-ray attenuation and derive the energy distribution of x-ray photons. Our simulation results show that the proposed energy-sensing approach is feasible and has the potential to complement the photon-counting technology.

  12. An edge-on charge-transfer design for energy-resolved x-ray detection.

    PubMed

    Shi, Zaifeng; Yang, Haoyu; Cong, Wenxiang; Wang, Ge

    2016-06-07

    As an x-ray beam goes through the human body, it will collect important information via interaction with tissues. Since this interaction is energy-sensitive, the state-of-the-art spectral CT technologies provide higher quality images of biological tissues with x-ray energy information (or spectral information). With existing energy-integrating technologies, a large fraction of energy information is ignored in the x-ray detection process. Although the recently proposed photon-counting technology promises to achieve higher image quality at a lower radiation dose, it suffers from limitations in counting rate, performance uniformity, and fabrication cost. In this paper, we focus on an alternative approach to resolve the energy distribution of transmitted x-ray photons. First, we analyze the x-ray attenuation in a silicon substrate and describe a linear approximation model for x-ray detection. Then, we design an edge-on architecture based on the proposed energy-resolving model. In our design, the x-ray-photon-induced charges are transferred sequentially resembling the working process of a CCD camera. Finally, we numerically evaluate the linear approximation of x-ray attenuation and derive the energy distribution of x-ray photons. Our simulation results show that the proposed energy-sensing approach is feasible and has the potential to complement the photon-counting technology.

  13. Constraints on the inner edge of neutron star crusts from relativistic nuclear energy density functionals

    SciTech Connect

    Moustakidis, Ch. C.; Lalazissis, G. A.; Niksic, T.; Vretenar, D.; Ring, P.

    2010-06-15

    The transition density n{sub t} and pressure P{sub t} at the inner edge between the liquid core and the solid crust of a neutron star are analyzed using the thermodynamical method and the framework of relativistic nuclear energy density functionals. Starting from a functional that has been carefully adjusted to experimental binding energies of finite nuclei, and varying the density dependence of the corresponding symmetry energy within the limits determined by isovector properties of finite nuclei, we estimate the constraints on the core-crust transition density and pressure of neutron stars: 0.086 fm{sup -3}<=n{sub t}<0.090 fm{sup -3} and 0.3 MeV fm{sup -3}

  14. Convergence of strain energy release rate components for edge-delaminated composite laminates

    NASA Technical Reports Server (NTRS)

    Raju, I. S.; Crews, J. H., Jr.; Aminpour, M. A.

    1987-01-01

    Strain energy release rates for edge delaminated composite laminates were obtained using quasi 3 dimensional finite element analysis. The problem of edge delamination at the -35/90 interfaces of an 8-ply composite laminate subjected to uniform axial strain was studied. The individual components of the strain energy release rates did not show convergence as the delamination tip elements were made smaller. In contrast, the total strain energy release rate converged and remained unchanged as the delamination tip elements were made smaller and agreed with that calculated using a classical laminated plate theory. The studies of the near field solutions for a delamination at an interface between two dissimilar isotropic or orthotropic plates showed that the imaginary part of the singularity is the cause of the nonconvergent behavior of the individual components. To evaluate the accuracy of the results, an 8-ply laminate with the delamination modeled in a thin resin layer, that exists between the -35 and 90 plies, was analyzed. Because the delamination exists in a homogeneous isotropic material, the oscillatory component of the singularity vanishes.

  15. Convergence of strain energy release rate components for edge-delaminated composite laminates

    NASA Technical Reports Server (NTRS)

    Raju, I. S.; Crews, J. H., Jr.; Aminpour, M. A.

    1988-01-01

    Strain energy release rates for edge delaminated composite laminates were obtained using quasi 3 dimensional finite element analysis. The problem of edge delamination at the -35/90 interfaces of an 8-ply composite laminate subjected to uniform axial strain was studied. The individual components of the strain energy release rates did not show convergence as the delamination tip elements were made smaller. In contrast, the total strain energy release rate converged and remained unchanged as the delamination tip elements were made smaller and agreed with that calculated using a classical laminated plate theory. The studies of the near field solutions for a delamination at an interface between two dissimilar isotropic or orthotropic plates showed that the imaginary part of the singularity is the cause of the nonconvergent behavior of the individual components. To evaluate the accuracy of the results, an 8-ply laminate with the delamination modeled in a thin resin layer, that exists between the -35 and 90 plies, was analyzed. Because the delamination exists in a homogeneous isotropic material, the oscillatory component of the singularity vanishes.

  16. Finite temperature effects on the X-ray absorption spectra of energy related materials

    NASA Astrophysics Data System (ADS)

    Pascal, Tod; Prendergast, David

    2014-03-01

    We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li2SO4, Li2O, Li3N and Li2CO3 using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole (XCH) approach. Based on thermodynamic sampling via ab-initio molecular dynamics (MD) simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1 s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. This work was conducted within the Batteries for Advanced Transportation Technologies (BATT) Program, supported by the U.S. Department of Energy Vehicle Technologies Program under Contract No. DE-AC02-05CH11231.

  17. Origin of improved scintillation efficiency in (Lu,Gd){sub 3}(Ga,Al){sub 5}O{sub 12}:Ce multicomponent garnets: An X-ray absorption near edge spectroscopy study

    SciTech Connect

    Wu, Yuntao Luo, Jialiang; Ren, Guohao; Nikl, Martin

    2014-01-01

    In the recent successful improvement of scintillation efficiency in Lu{sub 3}Al{sub 5}O{sub 12}:Ce driven by Ga{sup 3+} and Gd{sup 3+} admixture, the “band-gap engineering” and energy level positioning have been considered the valid strategies so far. This study revealed that this improvement was also associated with the cerium valence instability along with the changes of chemical composition. By utilizing X-ray absorption near edge spectroscopy technique, tuning the Ce{sup 3+}/Ce{sup 4+} ratio by Ga{sup 3+} admixture was evidenced, while it was kept nearly stable with the Gd{sup 3+} admixture. Ce valence instability and Ce{sup 3+}/Ce{sup 4+} ratio in multicomponent garnets can be driven by the energy separation between 4f ground state of Ce{sup 3+} and Fermi level.

  18. Structural Disorder in Colloidal InAs and CdSe Nanocrystals Observed by X-Ray Absorption Near-Edge Spectroscopy

    SciTech Connect

    Hamad, K.S.; Hamad, K.S.; Roth, R.; Roth, R.; Rockenberger, J.; Rockenberger, J.; Alivisatos, A.P.; Alivisatos, A.P.; van Buuren, T.

    1999-10-01

    We report the observation of size dependent structural disorder by x-ray absorption near-edge spectroscopy (XANES) in InAs and CdSe nanocrystals 17{endash}80thinspthinsp{Angstrom} in diameter. XANES of the In and Cd M{sub 4,5} edges yields features that are sharp for the bulk solid but broaden considerably as the size of the particle decreases. FEFF7 multiple-scattering simulations reproduce the size dependent broadening of the spectra if a bulklike surface reconstruction of a spherical nanocrystal model is included. This illustrates that XANES is sensitive to the structure of the entire nanocrystal including the surface. {copyright} {ital 1999} {ital The American Physical Society }

  19. Time-resolved near-edge x-ray absorption fine structure spectroscopy on photo-induced phase transitions using a tabletop soft-x-ray spectrometer

    NASA Astrophysics Data System (ADS)

    Grossmann, P.; Rajkovic, I.; Moré, R.; Norpoth, J.; Techert, S.; Jooss, C.; Mann, Klaus

    2012-05-01

    We present a table-top soft-x-ray spectrometer for the wavelength range λ = 1-5 nm based on a stable laser-driven x-ray source, making use of a gas-puff target. With this setup, optical light-pump/soft-x-ray probe near-edge x-ray absorption fine structure (NEXAFS) experiments with a temporal resolution of about 230 ps are feasible. Pump-probe NEXAFS measurements were carried out in the "water-window" region (2.28 nm-4.36 nm) on the manganite Pr0.7Ca0.3MnO3, investigating diminutive changes of the oxygen K edge that derive from an optically induced phase transition. The results show the practicability of the table-top soft-x-ray spectrometer on demanding investigations so far exclusively conducted at synchrotron radiation sources.

  20. X-ray absorption near edge structure study on Acutolysin-C, a zinc-metalloproteinase from Agkistrodon acutus venom: Insight into the acid-inactive mechanism

    NASA Astrophysics Data System (ADS)

    Zhao, Wei; Chu, Wangsheng; Li, Shujun; Liu, Yiwei; Gao, Bin; Niu, Liwen; Teng, Maikun; Benfatto, Maurizio; Hu, Tiandou; Wu, Ziyu

    2007-11-01

    Acutolysin-C, a snake-venom zinc metalloproteinase, displays a distinct pH-dependent proteolytic activity, which has been tentatively assigned to a structural change of the zinc-containing catalytic center. In this work we compare X-ray absorption near-edge structure (XANES) experimental spectra at the Zn K-edge and theoretical calculations of solutions at different pH values. The experimental data show clear differences confirmed by a best fit using the MXAN procedure. The results show that, when pH decreases from pH 8.0 to pH 3.0, the zinc-coordinating catalytic water molecule moves far from the Glu143 residue that is considered to play an essential role in the proteolytic process. Data suggests that this is the possible mechanism that deactivates the metalloproteinase.

  1. Percolative superconductivity in La{sub 2}CuO{sub 4.06} by lattice granularity patterns with scanning micro x-ray absorption near edge structure

    SciTech Connect

    Poccia, Nicola; Chorro, Matthieu; Ricci, Alessandro; Xu, Wei; Marcelli, Augusto; Campi, Gaetano; Bianconi, Antonio

    2014-06-02

    The simplest cuprate superconductor La{sub 2}CuO{sub 4+y} with mobile oxygen interstitials exhibits a clear phase separation. It is known that oxygen interstitials enter into the rocksalt La{sub 2}O{sub 2+y} spacer layers forming oxygen interstitials rich puddles and poor puddles but only recently a bulk multiscale structural phase separation has been observed by using scanning micro X-ray diffraction. Here we get further information on their spatial distribution, using scanning La L{sub 3}-edge micro X-ray absorption near edge structure. Percolating networks of oxygen rich puddles are observed in different micrometer size portions of the crystals. Moreover, the complex surface resistivity shows two jumps associated to the onset of intra-puddle and inter-puddles percolative superconductivity. The similarity of oxygen doped La{sub 2}CuO{sub 4+y}, with the well established phase separation in iron selenide superconductors is also discussed.

  2. Partial-ion-yield studies of SOCl2 following x-ray absorption around the S and Cl K edges

    NASA Astrophysics Data System (ADS)

    Bowen, K. P.; Stolte, W. C.; Lago, A. F.; Dávalos, J. Z.; Piancastelli, M. N.; Lindle, D. W.

    2012-11-01

    We present a series of photoabsorption and partial-ion-yield experiments on thionyl chloride, SOCl2, at both the sulfur and chlorine K edges. The photoabsorption results exhibit better resolution than previously published data, leading to alternate spectral assignments for some of the features, particularly in the Rydberg-series region. Based on measured fragmentation patterns, we suggest the LUMO, of a' character, is delocalized over the entire molecular skeleton. Unusual behavior of the S2 + fragment hints at a relatively localized bond rupture (the S-O bond below the S K edge and the S-Cl bonds below the Cl K edge) following excitation to some of the higher lying intermediate states.

  3. Radiant energy absorption enhancement in optical imaging systems

    NASA Technical Reports Server (NTRS)

    Brown, R. M.; Gunter, W. D., Jr.

    1971-01-01

    Reimaging system efficiently uses incident light and overcomes previous imaging detector problems. Optical system collects reflected and focal plane transmitted light and redirects it so it again impinges on focal plane in register with original image. Reimaging unabsorbed light increases light absorption and detector use probability.

  4. In Situ X-ray Absorption Near-Edge Structure Spectroscopy of ZnO Nanowire Growth During Chemical Bath Deposition

    SciTech Connect

    McPeak, Kevin M.; Becker, Matthew A.; Britton, Nathan G.; Majidi, Hasti; Bunker, Bruce A.; Baxter, Jason B.

    2010-12-03

    Chemical bath deposition (CBD) offers a simple and inexpensive route to deposit semiconductor nanostructures, but lack of fundamental understanding and control of the underlying chemistry has limited its versatility. Here we report the first use of in situ X-ray absorption spectroscopy during CBD, enabling detailed investigation of both reaction mechanisms and kinetics of ZnO nanowire growth from zinc nitrate and hexamethylenetetramine (HMTA) precursors. Time-resolved X-ray absorption near-edge structure (XANES) spectra were used to quantify Zn(II) speciation in both solution and solid phases. ZnO crystallizes directly from [Zn(H{sub 2}O){sub 6}]{sup 2+} without long-lived intermediates. Using ZnO nanowire deposition as an example, this study establishes in situ XANES spectroscopy as an excellent quantitative tool to understand CBD of nanomaterials.

  5. Energy and Exergy Analysis of Vapour Absorption Refrigeration Cycle—A Review

    NASA Astrophysics Data System (ADS)

    Kanabar, Bhaveshkumar Kantilal; Ramani, Bharatkumar Maganbhai

    2016-07-01

    In recent years, an energy crisis and the energy consumption have become global problems which restrict the sustainable growth. In these scenarios the scientific energy recovery and the utilization of various kinds of waste heat become very important. The waste heat can be utilized in many ways and one of the best practices is to use it for vapour absorption refrigeration system. To ensure efficient working of absorption cycle and utilization of optimum heat, exergy is the best tool for analysis. This paper provides the comprehensive picture of research and development of absorption refrigeration technology, practical and theoretical analysis with different arrangements of the cycle.

  6. Impact of inward turbulence spreading on energy loss of edge-localized modesa)

    DOE PAGES

    Ma, C. H.; Xu, X. Q.; Xi, P. W.; ...

    2015-05-18

    Nonlinear two-fluid and gyrofluid simulations show that an edge localized modes(ELM) crash has two phases: fast initial crash of ion temperature perturbation on the Alfvén time scale and slow turbulence spreading. The turbulencetransport phase is a slow encroachment of electron temperature perturbation due to the ELM event into pedestal region. Because of the inward turbulence spreading effect, the energy loss of an ELM decreases when density pedestal height increases. The Landau resonance yields the different cross phase-shift of ions and electrons. A 3 + 1 gyro-Landau-fluid model is implemented in BOUT++ framework. As a result, the gyrofluid simulations show thatmore » the kinetic effects have stabilizing effects on the ideal ballooning mode and the energy loss increases with the pedestal height.« less

  7. Impact of inward turbulence spreading on energy loss of edge-localized modes

    SciTech Connect

    Ma, C. H.; Xi, P. W.; Xu, X. Q.; Xia, T. Y.; Snyder, P. B.; Kim, S. S.

    2015-05-15

    Nonlinear two-fluid and gyrofluid simulations show that an edge localized modes (ELM) crash has two phases: fast initial crash of ion temperature perturbation on the Alfvén time scale and slow turbulence spreading. The turbulence transport phase is a slow encroachment of electron temperature perturbation due to the ELM event into pedestal region. Because of the inward turbulence spreading effect, the energy loss of an ELM decreases when density pedestal height increases. The Landau resonance yields the different cross phase-shift of ions and electrons. A 3 + 1 gyro-Landau-fluid model is implemented in BOUT++ framework. The gyrofluid simulations show that the kinetic effects have stabilizing effects on the ideal ballooning mode and the energy loss increases with the pedestal height.

  8. The edge transient-current technique (E-TCT) with high energy hadron beam

    NASA Astrophysics Data System (ADS)

    Gorišek, Andrej; Cindro, Vladimir; Kramberger, Gregor; Mandić, Igor; Mikuž, Marko; Muškinja, Miha; Zavrtanik, Marko

    2016-09-01

    We propose a novel way to investigate the properties of silicon and CVD diamond detectors for High Energy Physics experiments complementary to the already well-established E-TCT technique using laser beam. In the proposed setup the beam of high energy hadrons (MIPs) is used instead of laser beam. MIPs incident on the detector in the direction parallel to the readout electrode plane and perpendicular to the edge of the detector. Such experiment could prove very useful to study CVD diamond detectors that are almost inaccessible for the E-TCT measurements with laser due to large band-gap as well as to verify and complement the E-TCT measurements of silicon. The method proposed is being tested at CERN in a beam of 120 GeV hadrons using a reference telescope with track resolution at the DUT of few μm. The preliminary results of the measurements are presented.

  9. Nb K-edge x-ray absorption investigation of the pressure induced amorphization in A-site deficient double perovskite La1/3NbO3.

    PubMed

    Marini, C; Noked, O; Kantor, I; Joseph, B; Mathon, O; Shuker, R; Kennedy, B J; Pascarelli, S; Sterer, E

    2016-02-03

    Nb K-edge x-ray absorption spectroscopy is utilized to investigate the changes in the local structure of the A-site deficient double perovskite La1/3NbO3 which undergoes a pressure induced irreversible amorphization. EXAFS results show that with increasing pressure up to 7.5 GPa, the average Nb-O bond distance decreases in agreement with the expected compression and tilting of the NbO6 octahedra. On the contrary, above 7.5 GPa, the average Nb-O bond distance show a tendency to increase. Significant changes in the Nb K-edge XANES spectrum with evident low energy shift of the pre-peak and the absorption edge is found to happen in La1/3NbO3 above 6.3 GPa. These changes evidence a gradual reduction of the Nb cations from Nb(5+) towards Nb(4+) above 6.3 GPa. Such a valence change accompanied by the elongation of the average Nb-O bond distances in the octahedra, introduces repulsion forces between non-bonding adjacent oxygen anions in the unoccupied A-sites. Above a critical pressure, the Nb reduction mechanism can no longer be sustained by the changing local structure and amorphization occurs, apparently due to the build-up of local strain. EXAFS and XANES results indicate two distinct pressure regimes having different local and electronic response in the La1/3NbO3 system before the occurence of the pressure induced amorphization at  ∼14.5 GPa.

  10. Nb K-edge x-ray absorption investigation of the pressure induced amorphization in A-site deficient double perovskite La1/3NbO3

    NASA Astrophysics Data System (ADS)

    Marini, C.; Noked, O.; Kantor, I.; Joseph, B.; Mathon, O.; Shuker, R.; Kennedy, B. J.; Pascarelli, S.; Sterer, E.

    2016-02-01

    Nb K-edge x-ray absorption spectroscopy is utilized to investigate the changes in the local structure of the A-site deficient double perovskite La1/3NbO3 which undergoes a pressure induced irreversible amorphization. EXAFS results show that with increasing pressure up to 7.5 GPa, the average Nb-O bond distance decreases in agreement with the expected compression and tilting of the NbO6 octahedra. On the contrary, above 7.5 GPa, the average Nb-O bond distance show a tendency to increase. Significant changes in the Nb K-edge XANES spectrum with evident low energy shift of the pre-peak and the absorption edge is found to happen in La1/3NbO3 above 6.3 GPa. These changes evidence a gradual reduction of the Nb cations from Nb5+ towards Nb4+ above 6.3 GPa. Such a valence change accompanied by the elongation of the average Nb-O bond distances in the octahedra, introduces repulsion forces between non-bonding adjacent oxygen anions in the unoccupied A-sites. Above a critical pressure, the Nb reduction mechanism can no longer be sustained by the changing local structure and amorphization occurs, apparently due to the build-up of local strain. EXAFS and XANES results indicate two distinct pressure regimes having different local and electronic response in the La1/3NbO3 system before the occurence of the pressure induced amorphization at  ˜14.5 GPa.

  11. Pushing the limits of CMOS optical parametric amplifiers with USRN:Si7N3 above the two-photon absorption edge

    PubMed Central

    Ooi, K. J. A.; Ng, D. K. T.; Wang, T.; Chee, A. K. L.; Ng, S. K.; Wang, Q.; Ang, L. K.; Agarwal, A. M.; Kimerling, L. C.; Tan, D. T. H.

    2017-01-01

    CMOS platforms operating at the telecommunications wavelength either reside within the highly dissipative two-photon regime in silicon-based optical devices, or possess small nonlinearities. Bandgap engineering of non-stoichiometric silicon nitride using state-of-the-art fabrication techniques has led to our development of USRN (ultra-silicon-rich nitride) in the form of Si7N3, that possesses a high Kerr nonlinearity (2.8 × 10−13 cm2 W−1), an order of magnitude larger than that in stoichiometric silicon nitride. Here we experimentally demonstrate high-gain optical parametric amplification using USRN, which is compositionally tailored such that the 1,550 nm wavelength resides above the two-photon absorption edge, while still possessing large nonlinearities. Optical parametric gain of 42.5 dB, as well as cascaded four-wave mixing with gain down to the third idler is observed and attributed to the high photon efficiency achieved through operating above the two-photon absorption edge, representing one of the largest optical parametric gains to date on a CMOS platform. PMID:28051064

  12. Pushing the limits of CMOS optical parametric amplifiers with USRN:Si7N3 above the two-photon absorption edge

    NASA Astrophysics Data System (ADS)

    Ooi, K. J. A.; Ng, D. K. T.; Wang, T.; Chee, A. K. L.; Ng, S. K.; Wang, Q.; Ang, L. K.; Agarwal, A. M.; Kimerling, L. C.; Tan, D. T. H.

    2017-01-01

    CMOS platforms operating at the telecommunications wavelength either reside within the highly dissipative two-photon regime in silicon-based optical devices, or possess small nonlinearities. Bandgap engineering of non-stoichiometric silicon nitride using state-of-the-art fabrication techniques has led to our development of USRN (ultra-silicon-rich nitride) in the form of Si7N3, that possesses a high Kerr nonlinearity (2.8 × 10-13 cm2 W-1), an order of magnitude larger than that in stoichiometric silicon nitride. Here we experimentally demonstrate high-gain optical parametric amplification using USRN, which is compositionally tailored such that the 1,550 nm wavelength resides above the two-photon absorption edge, while still possessing large nonlinearities. Optical parametric gain of 42.5 dB, as well as cascaded four-wave mixing with gain down to the third idler is observed and attributed to the high photon efficiency achieved through operating above the two-photon absorption edge, representing one of the largest optical parametric gains to date on a CMOS platform.

  13. Near Edge X-Ray Absorption and X-Ray Photoelectron Diffraction Studies of the Structural Environment of Ge-Si Systems

    NASA Astrophysics Data System (ADS)

    Castrucci, P.; Gunnella, R.; Pinto, N.; Bernardini, R.; de Crescenzi, M.; Sacchi, M.

    Near edge X-ray absorption spectroscopy (XAS), X-ray photoelectron diffraction (XPD) and Auger electron diffraction (AED) are powerful techniques for the qualitative study of the structural and electronic properties of several systems. The recent development of a multiple scattering approach to simulating experimental spectra opened a friendly way to the study of structural environments of solids and surfaces. This article reviews recent X-ray absorption experiments using synchrotron radiation which were performed at Ge L edges and core level electron diffraction measurements obtained using a traditional X-ray source from Ge core levels for ultrathin Ge films deposited on silicon substrates. Thermodynamics and surface reconstruction have been found to play a crucial role in the first stages of Ge growth on Si(001) and Si(111) surfaces. Both techniques show the occurrence of intermixing processes even for room-temperature-grown Ge/Si(001) samples and give a straightforward measurement of the overlayer tetragonal distortion. The effects of Sb as a surfactant on the Ge/Si(001) interface have also been investigated. In this case, evidence of layer-by-layer growth of the fully strained Ge overlayer with a reduced intermixing is obtained when one monolayer of Sb is predeposited on the surface.

  14. First-principles prediction of a low energy edge-reconstruction for zigzag phosphorene nanoribbons

    NASA Astrophysics Data System (ADS)

    Shi, XiZhi; He, ChaoYu; OuYang, Tao; Zhang, ChunXiao; Tang, Chao; Zhong, JianXin

    2017-02-01

    Based on first-principles calculations, a new-type of edge reconstruction with remarkable stability is predicted for zigzag phosphorene nanoribbons. Such a new-type of edge reconstruction is named as θ-edge according to its θ-like configuration, in which all edge atoms are fully self-passivated with a coordination number of 3. In ZZ nanoribbons, θ-edge is energetically more stable than the bare case and as stable as the previously proposed ZZ‧-o reconstruction. In ZZ54 nanoribbons, θ-edge is energetically more stable than the metastable Δ-edge spontaneously formed in normal VASP optimization, and it is the most stable one among all these edge reconstructions. Further investigation shows that zigzag phosphorene nanoribbons with θ-edge are semiconductors with band gaps varying inversely with ribbon width.

  15. Strain Effect on the Absorption Threshold Energy of Silicon Circular Nanowires

    NASA Astrophysics Data System (ADS)

    Khordad, R.; Bahramiyan, H.

    2016-01-01

    In this work, the influence of strain on threshold energy of absorption in Silicon circular nanowires is investigated. For this purpose, we first have used the density functional theory (DFT) to calculate the electron and hole effective masses. Then, we have obtained absorption threshold energy with two different procedures, DFT and effective mass approximation (EMA). We have also obtained the band structures of Si nanowires both DFT and EMA. The results show that: i) the expansive strain increases the hole effective mass while compressive strain increases the electron effective mass, ii) the electron and hole effective masses reduce with decreasing the wire size, iii) the absorption threshold energy decreases by increasing strain for compressive and tensile strain and its behavior as a function of strain is approximately parabolic, iv) the absorption threshold energy (for all sizes) obtained using EMA is greater than the DFT results.

  16. The dust energy balance in the edge-on spiral galaxy NGC 4565

    NASA Astrophysics Data System (ADS)

    De Looze, Ilse; Baes, Maarten; Bendo, George J.; Ciesla, Laure; Cortese, Luca; de Geyter, Gert; Groves, Brent; Boquien, Médéric; Boselli, Alessandro; Brondeel, Lena; Cooray, Asantha; Eales, Steve; Fritz, Jacopo; Galliano, Frédéric; Gentile, Gianfranco; Gordon, Karl D.; Hony, Sacha; Law, Ka-Hei; Madden, Suzanne C.; Sauvage, Marc; Smith, Matthew W. L.; Spinoglio, Luigi; Verstappen, Joris

    2012-12-01

    We combine new dust continuum observations of the edge-on spiral galaxy NGC 4565 in all Herschel/Spectral and Photometric Imaging Receiver (250, 350 and 500 μm) wavebands, obtained as part of the Herschel Reference Survey, and a large set of ancillary data (Spitzer, Sloan Digital Sky Survey, Galaxy Evolution Explorer) to analyse its dust energy balance. We fit a radiative transfer model for the stars and dust to the optical maps with the fitting algorithm FITSKIRT. To account for the observed ultraviolet and mid-infrared emission, this initial model was supplemented with both obscured and unobscured star-forming regions. Even though these star-forming complexes provide an additional heating source for the dust, the far-infrared/submillimetre emission long wards of 100 μm is underestimated by a factor of 3-4. This inconsistency in the dust energy budget of NGC 4565 suggests that a sizable fraction (two-thirds) of the total dust reservoir (Md ˜ 2.9 × 108 M⊙) consists of a clumpy distribution with no associated young stellar sources. The distribution of those dense dust clouds would be in such a way that they remain unresolved in current far-infrared/submillimetre observations and hardly contribute to the attenuation at optical wavelengths. More than two-thirds of the dust heating in NGC 4565 is powered by the old stellar population, with localized embedded sources supplying the remaining dust heating in NGC 4565. The results from this detailed dust energy balance study in NGC 4565 are consistent with that of similar analyses of other edge-on spirals.

  17. X-ray absorption near-edge structure (XANES) spectroscopy study of the interaction of silver ions with Staphylococcus aureus, Listeria monocytogenes, and Escherichia coli.

    PubMed

    Bovenkamp, Gudrun Lisa; Zanzen, Ulrike; Krishna, Katla Sai; Hormes, Josef; Prange, Alexander

    2013-10-01

    Silver ions are widely used as antibacterial agents, but the basic molecular mechanism of this effect is still poorly understood. X-ray absorption near-edge structure (XANES) spectroscopy at the Ag LIII, S K, and P K edges reveals the chemical forms of silver in Staphylococcus aureus and Escherichia coli (Ag(+) treated). The Ag LIII-edge XANES spectra of the bacteria are all slightly different and very different from the spectra of silver ions (silver nitrate and silver acetate), which confirms that a reaction occurs. Death or inactivation of bacteria was observed by plate counting and light microscopy. Silver bonding to sulfhydryl groups (Ag-S) in cysteine and Ag-N or Ag-O bonding in histidine, alanine, and DL-aspartic acid was detected by using synthesized silver-amino acids. Significantly lower silver-cysteine content, coupled with higher silver-histidine content, in Gram-positive S. aureus and Listeria monocytogenes cells indicates that the peptidoglycan multilayer could be buffering the biocidal effect of silver on Gram-positive bacteria, at least in part. Bonding of silver to phosphate groups was not detected. Interaction with DNA or proteins can occur through Ag-N bonding. The formation of silver-cysteine can be confirmed for both bacterial cell types, which supports the hypothesis that enzyme-catalyzed reactions and the electron transport chain within the cell are disrupted.

  18. L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser

    PubMed Central

    Mitzner, Rolf; Rehanek, Jens; Kern, Jan; Gul, Sheraz; Hattne, Johan; Taguchi, Taketo; Alonso-Mori, Roberto; Tran, Rosalie; Weniger, Christian; Schröder, Henning; Quevedo, Wilson; Laksmono, Hartawan; Sierra, Raymond G.; Han, Guangye; Lassalle-Kaiser, Benedikt; Koroidov, Sergey; Kubicek, Katharina; Schreck, Simon; Kunnus, Kristjan; Brzhezinskaya, Maria; Firsov, Alexander; Minitti, Michael P.; Turner, Joshua J.; Moeller, Stefan; Sauter, Nicholas K.; Bogan, Michael J.; Nordlund, Dennis; Schlotter, William F.; Messinger, Johannes; Borovik, Andrew; Techert, Simone; de Groot, Frank M. F.; Föhlisch, Alexander; Erko, Alexei; Bergmann, Uwe; Yachandra, Vittal K.; Wernet, Philippe; Yano, Junko

    2013-01-01

    L-edge spectroscopy of 3d transition metals provides important electronic structure information and has been used in many fields. However, the use of this method for studying dilute aqueous systems, such as metalloenzymes, has not been prevalent because of severe radiation damage and the lack of suitable detection systems. Here we present spectra from a dilute Mn aqueous solution using a high-transmission zone-plate spectrometer at the Linac Coherent Light Source (LCLS). The spectrometer has been optimized for discriminating the Mn L-edge signal from the overwhelming O K-edge background that arises from water and protein itself, and the ultrashort LCLS X-ray pulses can outrun X-ray induced damage. We show that the deviations of the partial-fluorescence yield-detected spectra from the true absorption can be well modeled using the state-dependence of the fluorescence yield, and discuss implications for the application of our concept to biological samples. PMID:24466387

  19. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena; Neese, Frank

    2013-05-01

    A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S' = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with MS = S, …, -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row transition metals. These

  20. Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy.

    PubMed

    Lima, Frederico A; Penfold, Thomas J; van der Veen, Renske M; Reinhard, Marco; Abela, Rafael; Tavernelli, Ivano; Rothlisberger, Ursula; Benfatto, Maurizio; Milne, Christopher J; Chergui, Majed

    2014-01-28

    We present an iron K-edge X-ray absorption study of carboxymyoglobin (MbCO), nitrosylmyoglobin (MbNO), oxymyoglobin (MbO2), cyanomyoglobin (MbCN), aquomet myoglobin (metMb) and unligated myoglobin (deoxyMb) in physiological media. The analysis of the XANES region is performed using the full-multiple scattering formalism, implemented within the MXAN package. This reveals trends within the heme structure, absent from previous crystallographic and X-ray absorption analysis. In particular, the iron-nitrogen bond lengths in the porphyrin ring converge to a common value of about 2 Å, except for deoxyMb whose bigger value is due to the doming of the heme. The trends of the Fe-Nε (His93) bond length is found to be consistent with the effect of ligand binding to the iron, with the exception of MbNO, which is explained in terms of the repulsive trans effect. We derive a high resolution description of the relative geometry of the ligands with respect to the heme and quantify the magnitude of the heme doming in the deoxyMb form. Finally, time-dependent density functional theory is used to simulate the pre-edge spectra and is found to be in good agreement with the experiment. The XAS spectra typically exhibit one pre-edge feature which arises from transitions into the unoccupied dσ and dπ - πligand* orbitals. 1s → dπ transitions contribute weakly for MbO2, metMb and deoxyMb. However, despite this strong Fe d contribution these transitions are found to be dominated by the dipole (1s → 4p) moment due to the low symmetry of the heme environment.

  1. Computational Investigation of Impact Energy Absorption Capability of Polyurea Coatings via Deformation-Induced Glass Transition

    DTIC Science & Technology

    2010-01-01

    homepage: www.e lsev ier .com/ locate /msea Computational investigation of impact energy absorption capability of polyurea coatings via deformation-induced...Keywords: Polyurea Computational analysis Glass transition Blast/impact energy absorption coating a b s t r a c t A number of experimental investigations...reported in the open literature have indicated that the applica- tion of polyurea coatings can substantially improve blast and ballistic impact

  2. Edge multi-energy soft x-ray diagnostic in Experimental Advanced Superconducting Tokamak

    SciTech Connect

    Li, Y. L.; Xu, G. S.; Wan, B. N.; Lan, H.; Liu, Y. L.; Wei, J.; Zhang, W.; Hu, G. H.; Wang, H. Q.; Duan, Y. M.; Zhao, J. L.; Wang, L.; Liu, S. C.; Ye, Y.; Li, J.; Lin, X.; Li, X. L.; Tritz, K.; Zhu, Y. B.

    2015-12-15

    A multi-energy soft x-ray (ME-SXR) diagnostic has been built for electron temperature profile in the edge plasma region in Experimental Advanced Superconducting Tokamak (EAST) after two rounds of campaigns. Originally, five preamplifiers were mounted inside the EAST vacuum vessel chamber attached to five vertically stacked compact diode arrays. A custom mechanical structure was designed to protect the detectors and electronics under constraints of the tangential field of view for plasma edge and the allocation of space. In the next experiment, the mechanical structure was redesigned with a barrel structure to absolutely isolate it from the vacuum vessel. Multiple shielding structures were mounted at the pinhole head to protect the metal foils from lithium coating. The pre-amplifiers were moved to the outside of the vacuum chamber to avoid introducing interference. Twisted copper cooling tube was embedded into the back-shell near the diode to limit the temperature of the preamplifiers and diode arrays during vacuum vessel baking when the temperature reached 150 °C. Electron temperature profiles were reconstructed from ME-SXR measurements using neural networks.

  3. Edge multi-energy soft x-ray diagnostic in Experimental Advanced Superconducting Tokamak

    NASA Astrophysics Data System (ADS)

    Li, Y. L.; Xu, G. S.; Tritz, K.; Zhu, Y. B.; Wan, B. N.; Lan, H.; Liu, Y. L.; Wei, J.; Zhang, W.; Hu, G. H.; Wang, H. Q.; Duan, Y. M.; Zhao, J. L.; Wang, L.; Liu, S. C.; Ye, Y.; Li, J.; Lin, X.; Li, X. L.

    2015-12-01

    A multi-energy soft x-ray (ME-SXR) diagnostic has been built for electron temperature profile in the edge plasma region in Experimental Advanced Superconducting Tokamak (EAST) after two rounds of campaigns. Originally, five preamplifiers were mounted inside the EAST vacuum vessel chamber attached to five vertically stacked compact diode arrays. A custom mechanical structure was designed to protect the detectors and electronics under constraints of the tangential field of view for plasma edge and the allocation of space. In the next experiment, the mechanical structure was redesigned with a barrel structure to absolutely isolate it from the vacuum vessel. Multiple shielding structures were mounted at the pinhole head to protect the metal foils from lithium coating. The pre-amplifiers were moved to the outside of the vacuum chamber to avoid introducing interference. Twisted copper cooling tube was embedded into the back-shell near the diode to limit the temperature of the preamplifiers and diode arrays during vacuum vessel baking when the temperature reached 150 °C. Electron temperature profiles were reconstructed from ME-SXR measurements using neural networks.

  4. Second Generation Gold Nanobeacons for Robust K-Edge Imaging with Multi-Energy CT

    PubMed Central

    Schirra, Carsten O.; Senpan, Angana; Roessl, Ewald; Thran, Axel; Stacy, Allen J.; Wu, Lina; Proska, Roland; Pan, Dipanjan

    2012-01-01

    Spectral CT is the newest advancement in CT imaging technology, which enhances traditional CT images with the capability to image and quantify certain elements based on their distinctive K-edge energies. K-edge imaging feature recognizes high accumulations of targeted elements and presents them as colorized voxels against the normal grayscale X-ray background offering promise to overcome the relatively low inherent contrast within soft tissue and distinguish the high attenuation of calcium from contrast enhanced targets. Towards this aim, second generation gold nanobeacons (GNB2), which incorporate at least five times more metal than the previous generation was developed. The particles were synthesized as lipid-encapsulated, vascularly constrained (>120 nm) nanoparticle incorporating tiny gold nanoparticles (2–4 nm) within a polysorbate core. The choice of core material dictated to achieve a higher metal loading. The particles were thoroughly characterized by physicochemical techniques. This study reports one of the earlier examples of spectral CT imaging with gold nanoparticles demonstrating the potential for targeted in vitro and in vivo imaging and eliminates calcium interference with CT. The use of statistical image reconstruction shows high SNR may allow dose reduction and/or faster scan times. PMID:23185109

  5. Edge multi-energy soft x-ray diagnostic in Experimental Advanced Superconducting Tokamak.

    PubMed

    Li, Y L; Xu, G S; Tritz, K; Zhu, Y B; Wan, B N; Lan, H; Liu, Y L; Wei, J; Zhang, W; Hu, G H; Wang, H Q; Duan, Y M; Zhao, J L; Wang, L; Liu, S C; Ye, Y; Li, J; Lin, X; Li, X L

    2015-12-01

    A multi-energy soft x-ray (ME-SXR) diagnostic has been built for electron temperature profile in the edge plasma region in Experimental Advanced Superconducting Tokamak (EAST) after two rounds of campaigns. Originally, five preamplifiers were mounted inside the EAST vacuum vessel chamber attached to five vertically stacked compact diode arrays. A custom mechanical structure was designed to protect the detectors and electronics under constraints of the tangential field of view for plasma edge and the allocation of space. In the next experiment, the mechanical structure was redesigned with a barrel structure to absolutely isolate it from the vacuum vessel. Multiple shielding structures were mounted at the pinhole head to protect the metal foils from lithium coating. The pre-amplifiers were moved to the outside of the vacuum chamber to avoid introducing interference. Twisted copper cooling tube was embedded into the back-shell near the diode to limit the temperature of the preamplifiers and diode arrays during vacuum vessel baking when the temperature reached 150 °C. Electron temperature profiles were reconstructed from ME-SXR measurements using neural networks.

  6. S K-edge X-ray absorption studies of tetranuclear iron-sulfur clusters: mu-sulfide bonding and its contribution to electron delocalization.

    PubMed

    Glaser, T; Rose, K; Shadle, S E; Hedman, B; Hodgson, K O; Solomon, E I

    2001-01-24

    X-ray absorption spectroscopy (XAS) at the sulfur ( approximately 2470 eV) and chlorine ( approximately 2822 eV) K-edges has been applied to a series of 4Fe-4S model complexes. These are compared to 2Fe-2S model complexes to obtain insight into the localized ground state in the mixed-valence dimer versus the delocalized ground state in the mixed-valence tetramer. The preedges of hypothetical delocalized mixed-valence dimers [Fe(2)S(2)](+) are estimated using trends from experimental data and density functional calculations, for comparison to the delocalized mixed-valence tetramer [Fe(4)S(4)](2+). The differences between these two mixed-valence sites are due to the change of the sulfide-bridging mode from micro(2) to micro(3). The terminal chloride and thiolate ligands are used as spectator ligands for the electron density of the iron center. From the intensity of the preedge, the covalency of the terminal ligands is found to increase in the tetramer as compared to the dimer. This is associated with a higher effective nuclear charge on the iron in the tetramer (derived from the energies of the preedge). The micro(3)-bridging sulfide in the tetramer has a reduced covalency per bond (39%) as compared to the micro(2)-bridging sulfide in the dimer (51%). A simple perturbation model is used to derive a quadratic dependence of the superexchange coupling constant J on the covalency of the metal ions with the bridging ligands. This relationship is used to estimate the superexchange contribution in the tetramer (J = -156 cm(-)(1)) as compared to the mixed-valence dimer (J = -360 cm(-)(1)). These results, combined with estimates for the double exchange and the vibronic coupling contributions of the dimer sub-site of the tetramer, lead to a delocalized S(t) = (9)/(2) spin ground state for the mixed-valence dimer in the tetramer. Thus, the decrease in the covalency, hence the superexchange pathway associated with changing the bridging mode of the sulfides from micro(2) to micro

  7. Theoretical analysis of x-ray-absorption near-edge fine structure at the O and metal K edges of LaFeO{sub 3} and LaCoO{sub 3}

    SciTech Connect

    Wu, Z.Y.; Pedio, M.; Cimino, R.; Mobilio, S. |; Barman, S.R. |; Maiti, K.; Sarma, D.D. |

    1997-07-01

    We present experimental x-ray-absorption spectra at the oxygen and 3d transition-metal K edges of LaFeO{sub 3} and LaCoO{sub 3}. We interpret the experimental results in terms of detailed theoretical calculations based on multiple-scattering theory. Along with providing an understanding of the origin of various experimental features, we investigate the effects of structural distortions and the core-hole potential in determining the experimental spectral shape. The results indicate that the core-hole potential as well as many-body effects within the valence electrons do not have any strong effect on the spectra suggesting that the spectral features can be directly interpreted in terms of the electronic structure of such compounds. {copyright} {ital 1997} {ital The American Physical Society}

  8. Ge L{sub 3}-edge x-ray absorption near-edge structure study of structural changes accompanying conductivity drift in the amorphous phase of Ge{sub 2}Sb{sub 2}Te{sub 5}

    SciTech Connect

    Mitrofanov, K. V.; Kolobov, A. V. Fons, P.; Wang, X.; Tominaga, J.; Tamenori, Y.; Uruga, T.; Ciocchini, N.; Ielmini, D.

    2014-05-07

    A gradual uncontrollable increase in the resistivity of the amorphous phase of phase-change alloys, such as Ge{sub 2}Sb{sub 2}Te{sub 5}, known as drift, is a serious technological issue for application of phase-change memory. While it has been proposed that drift is related to structural relaxation, no direct structural results have been reported so far. Here, we report the results of Ge L{sub 3}-edge x-ray absorption measurements that suggest that the drift in electrical conductivity is associated with the gradual conversion of tetrahedrally coordinated Ge sites into pyramidal sites, while the system still remains in the amorphous phase. Based on electronic configuration arguments, we propose that during this process, which is governed by the existence of lone-pair electrons, the concentration of free carriers in the system decreases resulting in an increase in resistance despite the structural relaxation towards the crystalline phase.

  9. The dust-scattering component of X-ray extinction: effects on continuum fitting and high-resolution absorption edge structure

    NASA Astrophysics Data System (ADS)

    Corrales, L. R.; García, J.; Wilms, J.; Baganoff, F.

    2016-05-01

    Small angle scattering by dust grains causes a significant contribution to the total interstellar extinction for any X-ray instrument with sub-arcminute resolution (Chandra, Swift, XMM-Newton). However, the dust-scattering component is not included in the current absorption models: phabs, TBabs, and TBnew. We simulate a large number of Chandra spectra to explore the bias in the spectral fit and NH measurements obtained without including extinction from dust scattering. We find that without incorporating dust scattering, the measured NH will be too large by a baseline level of 25 per cent. This effect is modulated by the imaging resolution of the telescope, because some amount of unresolved scattered light will be captured within the aperture used to extract point source information. In high-resolution spectroscopy, dust scattering significantly enhances the total extinction optical depth and the shape of the photoelectric absorption edges. We focus in particular on the Fe-L edge at 0.7 keV, showing that the total extinction template fits well to the high-resolution spectrum of three X-ray binaries from the Chandra archive: GX 9+9, XTE J1817-330, and Cyg X-1. In cases where dust is intrinsic to the source, a covering factor based on the angular extent of the dusty material must be applied to the extinction curve, regardless of angular imaging resolution. This approach will be particularly relevant for dust in quasar absorption line systems and might constrain clump sizes in active galactic nuclei.

  10. Comparative Investigation of the Efficiency of Absorption of Solar Energy by Carbon Composite Materials

    NASA Astrophysics Data System (ADS)

    Prikhod‧ko, N. G.; Smagulova, G. T.; Rakhymzhan, N. B.; Kim, S.; Lesbaev, B. T.; Nazhipkyzy, M.; Mansurov, Z. A.

    2017-01-01

    This paper presents the results of research on the efficiency of absorption of solar energy by various carbon materials (soot, carbonized apricot pits and rice husks, and carbon nanotubes in the form of a ″forest″), as well as by composites based on them with inclusions of metal oxide nanoparticles. An analysis of the efficiency of absorption of solar energy by various carbon materials has demonstrated the advantage of the carbon material from carbonized apricot pits. The results of the comparative investigation of the absorptivity of apricot pits with that of the coating of a production prototype of solar collector are presented.

  11. Full-Field Calcium K-Edge X-ray Absorption Near-Edge Structure Spectroscopy on Cortical Bone at the Micron-Scale: Polarization Effects Reveal Mineral Orientation.

    PubMed

    Hesse, Bernhard; Salome, Murielle; Castillo-Michel, Hiram; Cotte, Marine; Fayard, Barbara; Sahle, Christoph J; De Nolf, Wout; Hradilova, Jana; Masic, Admir; Kanngießer, Birgit; Bohner, Marc; Varga, Peter; Raum, Kay; Schrof, Susanne

    2016-04-05

    Here, we show results on X-ray absorption near edge structure spectroscopy in both transmission and X-ray fluorescence full-field mode (FF-XANES) at the calcium K-edge on human bone tissue in healthy and diseased conditions and for different tissue maturation stages. We observe that the dominating spectral differences originating from different tissue regions, which are well pronounced in the white line and postedge structures are associated with polarization effects. These polarization effects dominate the spectral variance and must be well understood and modeled before analyzing the very subtle spectral variations related to the bone tissue variations itself. However, these modulations in the fine structure of the spectra can potentially be of high interest to quantify orientations of the apatite crystals in highly structured tissue matrices such as bone. Due to the extremely short wavelengths of X-rays, FF-XANES overcomes the limited spatial resolution of other optical and spectroscopic techniques exploiting visible light. Since the field of view in FF-XANES is rather large the acquisition times for analyzing the same region are short compared to, for example, X-ray diffraction techniques. Our results on the angular absorption dependence were verified by both site-matched polarized Raman spectroscopy, which has been shown to be sensitive to the orientation of bone building blocks and by mathematical simulations of the angular absorbance dependence. As an outlook we further demonstrate the polarization based assessment of calcium-containing crystal orientation and specification of calcium in a beta-tricalcium phosphate (β-Ca3(PO4)2 scaffold implanted into ovine bone. Regarding the use of XANES to assess chemical properties of Ca in human bone tissue our data suggest that neither the anatomical site (tibia vs jaw) nor pathology (healthy vs necrotic jaw bone tissue) affected the averaged spectral shape of the XANES spectra.

  12. Free energy of the edge of an open lipid bilayer based on the interactions of its constituent molecules.

    PubMed

    Asgari, Meisam; Biria, Aisa

    2015-11-01

    Lipid-bilayers are the fundamental constituents of the walls of most living cells and lipid vesicles, giving them shape and compartment. The formation and growing of pores in a lipid bilayer have attracted considerable attention from an energetic point of view in recent years. Such pores permit targeted delivery of drugs and genes to the cell, and regulate the concentration of various molecules within the cell. The formation of such pores is caused by various reasons such as changes in cell environment, mechanical stress or thermal fluctuations. Understanding the energy and elastic behaviour of a lipid-bilayer edge is crucial for controlling the formation and growth of such pores. In the present work, the interactions in the molecular level are used to obtain the free energy of the edge of an open lipid bilayer. The resulted free-energy density includes terms associated with flexural and torsional energies of the edge, in addition to a line-tension contribution. The line tension, elastic moduli, and spontaneous normal and geodesic curvatures of the edge are obtained as functions of molecular distribution, molecular dimensions, cutoff distance, and the interaction strength. These parameters are further analyzed by implementing a soft-core interaction potential in the microphysical model. The dependence of the elastic free-energy of the edge to the size of the pore is reinvestigated through an illustrative example, and the results are found to be in agreement with the previous observations.

  13. Temperature dependence and annealing effects of absorption edges for selenium quantum dots formed by ion implantation in silica glass

    SciTech Connect

    Ueda, A.; Wu, M.; Mu, R.

    1998-12-31

    The authors have fabricated Se nanoparticles in silica substrates by ion implantation followed by thermal annealing up to 1000 C, and studied the Se nanoparticle formation by optical absorption spectroscopy, Rutherford backscattering spectrometry, X-ray diffraction, and transmission electron microscopy. The sample with the highest dose (1 {times} 10{sup 17} ions/cm{sup 2}) showed the nanoparticle formation during the ion implantation, while the lower dose samples (1 and 3 {times} 10{sup 16} ions/cm{sup 2}) required thermal treatment to obtain nano-sized particles. The Se nanoparticles in silica were found to be amorphous. After thermal annealing, the particle doses approached the value of bulk after thermal annealing. The temperature dependent absorption spectra were also measured for this system in a temperature range from 15 to 300 K.

  14. 'Energy expenditure genes' or 'energy absorption genes': a new target for the treatment of obesity and Type II diabetes.

    PubMed

    Braud, Sandrine; Ciufolini, Marco; Harosh, Itzik

    2010-12-01

    Several hundred genes associated or linked to obesity have been described in the scientific literature. Whereas many of these genes are potential targets for the treatment of obesity and associated conditions, none of them have permitted the developement of an efficient drug therapy. As proposed by the 'thrifty genotype' theory, obesity genes may have conferred an evolutionary advantage in times of food shortage through efficient energy exploitation, while 'lean' or 'energy expenditure' genes may have become very rare during the same periods. It is therefore a challenge to identify 'energy expenditure genes' or 'energy absorption genes,' whose mutations or single nucleotide polymorphisms do result in reduced energy intake. We submit that such 'energy absorption' or 'energy expenditure' genes (crucial genes) are potential new targets for the treatment of obesity. These genes can be identified in rare genetic diseases that produce a lean, failure-to-thrive, energy malabsorption or starvation phenotype.

  15. A Novel Design of Circular Edge Bow-Tie Nano Antenna for Energy Harvesting

    NASA Astrophysics Data System (ADS)

    Haque, Ahasanul; Reza, Ahmed Wasif; Kumar, Narendra

    2015-11-01

    In this study, a novel nano antenna is designed in order to convert the high frequency solar energy, thermal energy or earth re-emitted sun's energy into electricity. The proposed antenna is gold printed on a SiO2 layer, designed as a circular edge bow-tie with a ground plane at the bottom of the substrate. The Lorentz-Drude model is used to analyze the behavior of gold at the infrared band of frequencies. The proposed antenna is designed by 3D-electromagnetic solver, and analyzed for optimization of metal thickness, gap size, and antenna's geometrical length. Simulations are conducted in order to investigate the behavior of the antenna illuminated by the circularly polarized plane wave. The numerical simulations are studied for improving the harvesting E-field of the antenna within 5 THz-40 THz frequency range. The proposed antenna offers multiple resonance frequency and better return loss within the frequency bands of 23.2 THz to 27 THz (bandwidth 3.8 THz) and 31 THz to 35.9 THz (bandwidth 4.9 THz). An output electric field of 0.656 V/µm is simulated at 25.3 THz. The best fitted gap size at the feed point is achieved as 50 nm with the substrate thickness of 1.2 µm.

  16. Ion target impact energy during Type I edge localized modes in JET ITER-like Wall

    NASA Astrophysics Data System (ADS)

    Guillemaut, C.; Jardin, A.; Horacek, J.; Autricque, A.; Arnoux, G.; Boom, J.; Brezinsek, S.; Coenen, J. W.; De La Luna, E.; Devaux, S.; Eich, T.; Giroud, C.; Harting, D.; Kirschner, A.; Lipschultz, B.; Matthews, G. F.; Moulton, D.; O'Mullane, M.; Stamp, M.

    2015-08-01

    The ITER baseline scenario, with 500 MW of DT fusion power and Q = 10, will rely on a Type I ELMy H-mode, with ΔW = 0.7 MJ mitigated edge localized modes (ELMs). Tungsten (W) is the material now decided for the divertor plasma-facing components from the start of plasma operations. W atoms sputtered from divertor targets during ELMs are expected to be the dominant source under the partially detached divertor conditions required for safe ITER operation. W impurity concentration in the plasma core can dramatically degrade its performance and lead to potentially damaging disruptions. Understanding the physics of plasma-wall interaction during ELMs is important and a primary input for this is the energy of incoming ions during an ELM event. In this paper, coupled Infrared thermography and Langmuir Probe (LP) measurements in JET-ITER-Like-Wall unseeded H-mode experiments with ITER relevant ELM energy drop have been used to estimate the impact energy of deuterium ions (D+) on the divertor target. This analysis gives an ion energy of several keV during ELMs, which makes D+ responsible for most of the W sputtering in unseeded H-mode discharges. These LP measurements were possible because of the low electron temperature (Te) during ELMs which allowed saturation of the ion current. Although at first sight surprising, the observation of low Te at the divertor target during ELMs is consistent with the ‘Free-Streaming’ kinetic model which predicts a near-complete transfer of parallel energy from electrons to ions in order to maintain quasi-neutrality of the ELM filaments while they are transported to the divertor targets.

  17. HERschel Observations of Edge-on Spirals (HEROES). III. Dust energy balance study of IC 2531

    NASA Astrophysics Data System (ADS)

    Mosenkov, Aleksandr V.; Allaert, Flor; Baes, Maarten; Bianchi, Simone; Camps, Peter; De Geyter, Gert; De Looze, Ilse; Fritz, Jacopo; Gentile, Gianfranco; Hughes, Thomas M.; Lewis, Fraser; Verstappen, Joris; Verstocken, Sam; Viaene, Sébastien

    2016-07-01

    We investigate the dust energy balance for the edge-on galaxy IC 2531, one of the seven galaxies in the HEROES sample. We perform a state-of-the-art radiative transfer modelling based, for the first time, on a set of optical and near-infrared galaxy images. We show that by taking into account near-infrared imaging in the modelling significantly improves the constraints on the retrieved parameters of the dust content. We confirm the result from previous studies that including a young stellar population in the modelling is important to explain the observed stellar energy distribution. However, the discrepancy between the observed and modelled thermal emission at far-infrared wavelengths, the so-called dust energy balance problem, is still present: the model underestimates the observed fluxes by a factor of about two. We compare two different dust models, and find that dust parameters, and thus the spectral energy distribution in the infrared domain, are sensitive to the adopted dust model. In general, the THEMIS model reproduces the observed emission in the infrared wavelength domain better than the popular BARE-GR-S model. Our study of IC 2531 is a pilot case for detailed and uniform radiative transfer modelling of the entire HEROES sample, which will shed more light on the strength and origins of the dust energy balance problem. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.The reduced images (as FITS files) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/592/A71

  18. High quality x-ray absorption spectroscopy measurements with long energy range at high pressure using diamond anvil cell

    SciTech Connect

    Hong, X.; Newville, M.; Prakapenka, V.B.; Rivers, M.L.; Sutton, S.R.

    2009-07-31

    We describe an approach for acquiring high quality x-ray absorption fine structure (XAFS) spectroscopy spectra with wide energy range at high pressure using diamond anvil cell (DAC). Overcoming the serious interference of diamond Bragg peaks is essential for combining XAFS and DAC techniques in high pressure research, yet an effective method to obtain accurate XAFS spectrum free from DAC induced glitches has been lacking. It was found that these glitches, whose energy positions are very sensitive to the relative orientation between DAC and incident x-ray beam, can be effectively eliminated using an iterative algorithm based on repeated measurements over a small angular range of DAC orientation, e.g., within {+-}3{sup o} relative to the x-ray beam direction. Demonstration XAFS spectra are reported for rutile-type GeO{sub 2} recorded by traditional ambient pressure and high pressure DAC methods, showing similar quality at 440 eV above the absorption edge. Accurate XAFS spectra of GeO{sub 2} glass were obtained at high pressure up to 53 GPa, providing important insight into the structural polymorphism of GeO{sub 2} glass at high pressure. This method is expected be applicable for in situ XAFS measurements using a diamond anvil cell up to ultrahigh pressures.

  19. Effects of Gut Microbes on Nutrient Absorption and Energy Regulation

    PubMed Central

    Krajmalnik-Brown, Rosa; Ilhan, Zehra-Esra; Kang, Dae-Wook; DiBaise, John K.

    2013-01-01

    Malnutrition may manifest as either obesity or undernutrition. Accumulating evidence suggests that the gut microbiota plays an important role in the harvest, storage, and expenditure of energy obtained from the diet. The composition of the gut microbiota has been shown to differ between lean and obese humans and mice; however, the specific roles that individual gut microbes play in energy harvest remain uncertain. The gut microbiota may also influence the development of conditions characterized by chronic low-level inflammation, such as obesity, through systemic exposure to bacterial lipopolysaccharide derived from the gut microbiota. In this review, the role of the gut microbiota in energy harvest and fat storage is explored, as well as differences in the microbiota in obesity and undernutrition. PMID:22367888

  20. Light absorption and excitation energy transfer calculations in primitive photosynthetic bacteria

    NASA Astrophysics Data System (ADS)

    Komatsu, Yu; Kayanuma, Megumi; Shoji, Mitsuo; Yabana, Kazuhiro; Shiraishi, Kenji; Umemura, Masayuki

    2015-06-01

    In photosynthetic organisms, light energy is converted into chemical energy through the light absorption and excitation energy transfer (EET) processes. These processes start in light-harvesting complexes, which contain special photosynthetic pigments. The exploration of unique mechanisms in light-harvesting complexes is directly related to studies, such as artificial photosynthesis or biosignatures in astrobiology. We examined, through ab initio calculations, the light absorption and EET processes using cluster models of light-harvesting complexes in purple bacteria (LH2). We evaluated absorption spectra and energy transfer rates using the LH2 monomer and dimer models to reproduce experimental results. After the calibration tests, a LH2 aggregation model, composed of 7 or 19 LH2s aligned in triangle lattice, was examined. We found that the light absorption is red shifted and the energy transfer becomes faster as the system size increases. We also found that EET is accelerated by exchanging the central pigments to lower energy excited pigments. As an astrobiological application, we calculated light absorptions efficiencies of the LH2 in different photoenvironments.

  1. Guided-wave approaches to spectrally selective energy absorption

    NASA Technical Reports Server (NTRS)

    Stegeman, G. I.; Burke, J. J.

    1987-01-01

    Results of experiments designed to demonstrate spectrally selective absorption in dielectric waveguides on semiconductor substrates are reported. These experiments were conducted with three waveguides formed by sputtering films of PSK2 glass onto silicon-oxide layers grown on silicon substrates. The three waveguide samples were studied at 633 and 532 nm. The samples differed only in the thickness of the silicon-oxide layer, specifically 256 nm, 506 nm, and 740 nm. Agreement between theoretical predictions and measurements of propagation constants (mode angles) of the six or seven modes supported by these samples was excellent. However, the loss measurements were inconclusive because of high scattering losses in the structures fabricated (in excess of 10 dB/cm). Theoretical calculations indicated that the power distribution among all the modes supported by these structures will reach its steady state value after a propagation length of only 1 mm. Accordingly, the measured loss rates were found to be almost independent of which mode was initially excited. The excellent agreement between theory and experiment leads to the conclusion that low loss waveguides confirm the predicted loss rates.

  2. High energy X-ray phase and dark-field imaging using a random absorption mask.

    PubMed

    Wang, Hongchang; Kashyap, Yogesh; Cai, Biao; Sawhney, Kawal

    2016-07-28

    High energy X-ray imaging has unique advantage over conventional X-ray imaging, since it enables higher penetration into materials with significantly reduced radiation damage. However, the absorption contrast in high energy region is considerably low due to the reduced X-ray absorption cross section for most materials. Even though the X-ray phase and dark-field imaging techniques can provide substantially increased contrast and complementary information, fabricating dedicated optics for high energies still remain a challenge. To address this issue, we present an alternative X-ray imaging approach to produce transmission, phase and scattering signals at high X-ray energies by using a random absorption mask. Importantly, in addition to the synchrotron radiation source, this approach has been demonstrated for practical imaging application with a laboratory-based microfocus X-ray source. This new imaging method could be potentially useful for studying thick samples or heavy materials for advanced research in materials science.

  3. Few-photon color imaging using energy-dispersive superconducting transition-edge sensor spectrometry.

    PubMed

    Niwa, Kazuki; Numata, Takayuki; Hattori, Kaori; Fukuda, Daiji

    2017-04-04

    Highly sensitive spectral imaging is increasingly being demanded in bioanalysis research and industry to obtain the maximum information possible from molecules of different colors. We introduce an application of the superconducting transition-edge sensor (TES) technique to highly sensitive spectral imaging. A TES is an energy-dispersive photodetector that can distinguish the wavelength of each incident photon. Its effective spectral range is from the visible to the infrared (IR), up to 2800 nm, which is beyond the capabilities of other photodetectors. TES was employed in this study in a fiber-coupled optical scanning microscopy system, and a test sample of a three-color ink pattern was observed. A red-green-blue (RGB) image and a near-IR image were successfully obtained in the few-incident-photon regime, whereas only a black and white image could be obtained using a photomultiplier tube. Spectral data were also obtained from a selected focal area out of the entire image. The results of this study show that TES is feasible for use as an energy-dispersive photon-counting detector in spectral imaging applications.

  4. Few-photon color imaging using energy-dispersive superconducting transition-edge sensor spectrometry

    PubMed Central

    Niwa, Kazuki; Numata, Takayuki; Hattori, Kaori; Fukuda, Daiji

    2017-01-01

    Highly sensitive spectral imaging is increasingly being demanded in bioanalysis research and industry to obtain the maximum information possible from molecules of different colors. We introduce an application of the superconducting transition-edge sensor (TES) technique to highly sensitive spectral imaging. A TES is an energy-dispersive photodetector that can distinguish the wavelength of each incident photon. Its effective spectral range is from the visible to the infrared (IR), up to 2800 nm, which is beyond the capabilities of other photodetectors. TES was employed in this study in a fiber-coupled optical scanning microscopy system, and a test sample of a three-color ink pattern was observed. A red–green–blue (RGB) image and a near-IR image were successfully obtained in the few-incident-photon regime, whereas only a black and white image could be obtained using a photomultiplier tube. Spectral data were also obtained from a selected focal area out of the entire image. The results of this study show that TES is feasible for use as an energy-dispersive photon-counting detector in spectral imaging applications. PMID:28374801

  5. Investigation of Pb species in soils, celery and duckweed by synchrotron radiation X-ray absorption near-edge structure spectrometry

    NASA Astrophysics Data System (ADS)

    Luo, Liqiang; Shen, Yating; Liu, Jian; Zeng, Yuan

    2016-08-01

    The Pb species play a key role in its translocation in biogeochemical cycles. Soils, sediments and plants were collected from farmlands around Pb mines, and the Pb species in them was identified by X-ray absorption near-edge structure spectrometry. In soils, Pb5(PO4)3Cl and Pb3(PO4)2 were detected, and in sediments, Pb-fulvic acids (FAs) complex was identified. A Pb complex with FA fragments was also detected in celery samples. We found that (1) different Pb species were present in soils and sediments; (2) the Pb species in celery, which was grown in sediments, was different from the species present in duckweed, which grew in water; and (3) a Pb-FA-like compound was present in celery roots. The newly identified Pb species, the Pb-FA-like compound, may play a key role in Pb tolerance and translocation within plants.

  6. Characterization of As-Doped p-Type ZnO by X-ray Absorption Near-Edge Structure Spectroscopy: Theory

    SciTech Connect

    Limpijumnong, S.; Smith, M. F.; Zhang, S. B.

    2006-01-01

    Vaithianathan et al. [Appl. Phys. Lett. 88, 112103 (2006)] measured x-ray absorption near-edge structure (XANES) of As-doped ZnO and analyzed it as evidence for As{sub o} acceptors. However, upon carrying out first principles calculations, we found that the simulated XANES spectrum for As{sub o} is very different from that observed. Instead, the simulated spectrum for As{sub Zn}-2V{sub Zn} defect complex, which is predicted to be an acceptor [S. Limpijumnong et al., Phys. Rev. Lett. 92, 155504 (2004)], is far more consistent with the XANES data. The combination of our study, with the XANES of Vaithianathan et al. might be, until now, the strongest support for the As{sub Zn}-2V{sub Zn} model.

  7. Particle Formation from Pulsed Laser Irradiation of SootAggregates studied with scanning mobility particle sizer, transmissionelectron microscope and near-edge x-ray absorption fine structure.

    SciTech Connect

    Michelsen, Hope A.; Tivanski, Alexei V.; Gilles, Mary K.; vanPoppel, Laura H.; Dansson, Mark A.; Buseck, Peter R.; Buseck, Peter R.

    2007-02-20

    We investigated the physical and chemical changes induced in soot aggregates exposed to laser radiation using a scanning mobility particle sizer, a transmission electron microscope, and a scanning transmission x-ray microscope to perform near-edge x-ray absorption fine structure spectroscopy. Laser-induced nanoparticle production was observed at fluences above 0.12 J/cm(2) at 532 nm and 0.22 J/cm(2) at 1064 nm. Our results indicate that new particle formation proceeds via (1) vaporization of small carbon clusters by thermal or photolytic mechanisms, followed by homogeneous nucleation, (2) heterogeneous nucleation of vaporized carbon clusters onto material ablated from primary particles, or (3) both processes.

  8. Multi-edge X-ray absorption spectroscopy study of road dust samples from a traffic area of Venice using stoichiometric and environmental references

    NASA Astrophysics Data System (ADS)

    Valotto, Gabrio; Cattaruzza, Elti; Bardelli, Fabrizio

    2017-02-01

    The appropriate selection of representative pure compounds to be used as reference is a crucial step for successful analysis of X-ray absorption near edge spectroscopy (XANES) data, and it is often not a trivial task. This is particularly true when complex environmental matrices are investigated, being their elemental speciation a priori unknown. In this paper, an investigation on the speciation of Cu, Zn, and Sb based on the use of conventional (stoichiometric compounds) and non-conventional (environmental samples or relevant certified materials) references is explored. This method can be useful in when the effectiveness of XANES analysis is limited because of the difficulty in obtaining a set of references sufficiently representative of the investigated samples. Road dust samples collected along the bridge connecting Venice to the mainland were used to show the potentialities and the limits of this approach.

  9. Bio-Inspired Photon Absorption and Energy Transfer for Next Generation Photovoltaic Devices

    NASA Astrophysics Data System (ADS)

    Magsi, Komal

    Nature's solar energy harvesting system, photosynthesis, serves as a model for photon absorption, spectra broadening, and energy transfer. Photosynthesis harvests light far differently than photovoltaic cells. These differences offer both engineering opportunity and scientific challenges since not all of the natural photon absorption mechanisms have been understood. In return, solar cells can be a very sensitive probe for the absorption characteristics of molecules capable of transferring charge to a conductive interface. The objective of this scientific work is the advancement of next generation photovoltaics through the development and application of natural photo-energy transfer processes. Two scientific methods were used in the development and application of enhancing photon absorption and transfer. First, a detailed analysis of photovoltaic front surface fluorescent spectral modification and light scattering by hetero-structure was conducted. Phosphor based spectral down-conversion is a well-known laser technology. The theoretical calculations presented here indicate that parasitic losses and light scattering within the spectral range are large enough to offset any expected gains. The second approach for enhancing photon absorption is based on bio-inspired mechanisms. Key to the utilization of these natural processes is the development of a detailed scientific understanding and the application of these processes to cost effective systems and devices. In this work both aspects are investigated. Dye type solar cells were prepared and tested as a function of Chlorophyll (or Sodium-Copper Chlorophyllin) and accessory dyes. Forster has shown that the fluorescence ratio of Chlorophyll is modified and broadened by separate photon absorption (sensitized absorption) through interaction with nearby accessory pigments. This work used the dye type solar cell as a diagnostic tool by which to investigate photon absorption and photon energy transfer. These experiments shed

  10. A study of energy absorption rate in a quantum dot and metallic nanosphere hybrid system

    NASA Astrophysics Data System (ADS)

    Schindel, Daniel; Singh, Mahi R.

    2015-09-01

    We have studied energy absorption rate in a quantum dot-metallic nanosphere system embedded on a dielectric substrate. We applied a control field to induce dipole moments in the quantum dot and the metal nanosphere, and monitored the energy absorption using a probe field. These external fields induce dipole moments in the metal nanosphere and the quantum dot, and these two structures interact with one another via the dipole-dipole interaction. The density matrix method was used to evaluate the absorption, indicating that it can be shifted by moving the metal nanosphere close to the quantum dot. Also, absorption efficiency can either be quenched or enhanced by the addition of a metal nanosphere. This hybrid system can be used to create ultrafast switching and sensing nanodevices.

  11. Load-limiting landing gear footpad energy absorption system

    NASA Technical Reports Server (NTRS)

    Hansen, Chris; Tsai, Ted

    1994-01-01

    As a precursor to future manned missions to the moon, an inexpensive, unmanned vehicle that could carry small, scientific payloads to the lunar surface was studied by NASA. The vehicle, called the Common Lunar Lander, required extremely optimized structural systems to increase the potential payload mass. A lightweight energy-absorbing system (LAGFEAS), which also acts as a landing load-limiter was designed to help achieve this optimized structure. Since the versatile and easily tailored system is a load-limiter, it allowed for the structure to be designed independently of the ever-changing landing energy predictions. This paper describes the LAGFEAS system and preliminary verification testing performed at NASA's Johnson Space Center for the Common Lunar Lander program.

  12. Sulfur species in source rock bitumen before and after hydrous pyrolysis determined by X-ray absorption near-edge structure

    USGS Publications Warehouse

    Bolin, Trudy B.; Birdwell, Justin E.; Lewan, Michael; Hill, Ronald J.; Grayson, Michael B.; Mitra-Kirtley, Sudipa; Bake, Kyle D.; Craddock, Paul R.; Abdallah, Wael; Pomerantz, Andrew E.

    2016-01-01

    The sulfur speciation of source rock bitumen (chloroform-extractable organic matter in sedimentary rocks) was examined using sulfur K-edge X-ray absorption near-edge structure (XANES) spectroscopy for a suite of 11 source rocks from around the world. Sulfur speciation was determined for both the native bitumen in thermally immature rocks and the bitumen produced by thermal maturation of kerogen via hydrous pyrolysis (360 °C for 72 h) and retained within the rock matrix. In this study, the immature bitumens had higher sulfur concentrations than those extracted from samples after hydrous pyrolysis. In addition, dramatic and systematic evolution of the bitumen sulfur moiety distributions following artificial thermal maturation was observed consistently for all samples. Specifically, sulfoxide sulfur (sulfur double bonded to oxygen) is abundant in all immature bitumen samples but decreases substantially following hydrous pyrolysis. The loss in sulfoxide sulfur is associated with a relative increase in the fraction of thiophene sulfur (sulfur bonded to aromatic carbon) to the extent that thiophene is the dominant sulfur form in all post-pyrolysis bitumen samples. This suggests that sulfur moiety distributions might be used for estimating thermal maturity in source rocks based on the character of the extractable organic matter.

  13. Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice.

    PubMed

    Kang, Dongdong; Dai, Jiayu; Sun, Huayang; Hou, Yong; Yuan, Jianmin

    2013-11-20

    The structure and phase transition of high-pressure ice are of long-standing interest and challenge, and there is still a huge gap between theoretical and experimental understanding. The quantum nature of protons such as delocalization, quantum tunneling and zero-point motion is crucial to the comprehension of the properties of high-pressure ice. Here we investigated the temperature-induced phase transition and oxygen K-edge x-ray absorption spectra of ice VII, VIII and X using ab initio path-integral molecular dynamics simulations. The tremendous difference between experiments and the previous theoretical predictions is closed for the phase diagram of ice below 300 K at pressures up to 110 GPa. Proton tunneling assists the proton-ordered ice VIII to transform into proton-disordered ice VII where only thermal activated proton-transfer cannot occur. The oxygen K edge with its shift is sensitive to the order-disorder transition, and therefore can be applied to diagnose the dynamics of ice structures.

  14. Quantum simulation of thermally-driven phase transition and oxygen K-edge x-ray absorption of high-pressure ice

    PubMed Central

    Kang, Dongdong; Dai, Jiayu; Sun, Huayang; Hou, Yong; Yuan, Jianmin

    2013-01-01

    The structure and phase transition of high-pressure ice are of long-standing interest and challenge, and there is still a huge gap between theoretical and experimental understanding. The quantum nature of protons such as delocalization, quantum tunneling and zero-point motion is crucial to the comprehension of the properties of high-pressure ice. Here we investigated the temperature-induced phase transition and oxygen K-edge x-ray absorption spectra of ice VII, VIII and X using ab initio path-integral molecular dynamics simulations. The tremendous difference between experiments and the previous theoretical predictions is closed for the phase diagram of ice below 300 K at pressures up to 110 GPa. Proton tunneling assists the proton-ordered ice VIII to transform into proton-disordered ice VII where only thermal activated proton-transfer cannot occur. The oxygen K edge with its shift is sensitive to the order-disorder transition, and therefore can be applied to diagnose the dynamics of ice structures. PMID:24253589

  15. Near-Edge X-ray Absorption Fine Structure Studies of Electrospun Poly(dimethylsiloxane)/Poly (methyl methacrylate)/Multiwall Carbon Nanotube Composites

    PubMed Central

    Winter, A. Douglas; Larios, Eduardo; Alamgir, Faisal M.; Jaye, Cherno; Fischer, Daniel; Campo, Eva M.

    2014-01-01

    This work describes the near conduction band edge structure of electrospun mats of MWCNT-PDMS-PMMA by near edge X-Ray absorption fine structure (NEXAFS) spectroscopy. Effects of adding nanofillers of different sizes were addressed. Despite observed morphological variations and inhomogeneous carbon nanotube distribution, spun mats appeared homogeneous under NEXAFS analysis. Spectra revealed differences in emissions from glancing and normal spectra; which may evidence phase separation within the bulk of the micron-size fibers. Further, dichroic ratios show polymer chains did not align, even in the presence of nanofillers. Addition of nanofillers affected emissions in the C-H, C=O and C-C regimes, suggesting their involvement in interfacial matrix-carbon nanotube bonding. Spectral differences at glancing angles between pristine and composite mats suggest that geometric conformational configurations are taking place between polymeric chains and carbon nanotubes. These differences appear to be carbon nanotube-dimension dependent, and are promoted upon room temperature mixing and shear flow during electrospinning. CH-π bonding between polymer chains and graphitic walls, as well as H-bonds between impurities in the as-grown CNTs and polymer pendant groups are proposed bonding mechanisms promoting matrix conformation. PMID:24308286

  16. 3D finite element simulation of effects of deflection rate on energy absorption for TRIP steel

    NASA Astrophysics Data System (ADS)

    Hayashi, Asuka; Pham, Hang; Iwamoto, Takeshi

    2015-09-01

    Recently, with the requirement of lighter weight and more safety for a design of automobile, energy absorption capability of structural materials has become important. TRIP (Transformation-induced Plasticity) steel is expected to apply to safety members because of excellent energy absorption capability and ductility. Past studies proved that such excellent characteristics in TRIP steel are dominated by strain-induced martensitic transformation (SIMT) during plastic deformation. Because SIMT strongly depends on deformation rate and temperature, an investigation of the effects of deformation rate and temperature on energy absorption in TRIP is essential. Although energy absorption capability of material can be estimated by J-integral experimentally by using pre-cracked specimen, it is difficult to determine volume fraction of martensite and temperature rise during the crack extension. In addition, their effects on J-integral, especially at high deformation rate in experiment might be quite hard. Thus, a computational prediction needs to be performed. In this study, bending deformation behavior of pre-cracked specimen until the onset point of crack extension are predicted by 3D finite element simulation based on the transformation kinetics model proposed by Iwamoto et al. (1998). It is challenged to take effects of temperature, volume fraction of martensite and deformation rate into account. Then, the mechanism for higher energy absorption characteristic will be discussed.

  17. Calculation tool for transported geothermal energy using two-step absorption process

    SciTech Connect

    Kyle Gluesenkamp

    2016-02-01

    This spreadsheet allows the user to calculate parameters relevant to techno-economic performance of a two-step absorption process to transport low temperature geothermal heat some distance (1-20 miles) for use in building air conditioning. The parameters included are (1) energy density of aqueous LiBr and LiCl solutions, (2) transportation cost of trucking solution, and (3) equipment cost for the required chillers and cooling towers in the two-step absorption approach. More information is available in the included public report: "A Technical and Economic Analysis of an Innovative Two-Step Absorption System for Utilizing Low-Temperature Geothermal Resources to Condition Commercial Buildings"

  18. Low-energy neutron flux measurement using a resonance absorption filter surrounding a lithium glass scintillator

    NASA Astrophysics Data System (ADS)

    Ghal-Eh, N.; Koohi-Fayegh, R.; Hamidi, S.

    2007-06-01

    The resonance absorption filter technique has been used to determine the thermal/epithermal neutron flux. The main idea in this technique is to use an element with a high and essentially singular resonance in the neutron absorption cross section as a filter surrounding a miniature-type lithium glass scintillator. The count with and without the filter surrounding the detector gives the number of resonance-energy neutrons. Some preliminary results and a comparison with the MCNP code are shown.

  19. Systematic Oxidation of Polystyrene by Ultraviolet-Ozone, Characterized by Near-Edge X-ray Absorption Fine Structure and Contact Angle

    SciTech Connect

    Klein,R.; Fischer, D.; Lenhart, J.

    2008-01-01

    The process of implanting oxygen in polystyrene (PS) via exposure to ultraviolet-ozone (UV-O) was systematically investigated using the characterization technique of near-edge X-ray absorption fine structure (NEXAFS). Samples of PS exposed to UV-O for 10-300 s and washed with isopropanol were analyzed using the carbon and oxygen K-edge NEXAFS partial electron yields, using various retarding bias voltages to depth-profile the oxygen penetration into the surface. Evaluation of reference polymers provided a scale to quantify the oxygen concentration implanted by UV-O treatment. We find that ozone initially reacts with the double bonds on the phenyl rings, forming carbonyl groups, but within 1 min of exposure, the ratio of double to single oxygen bonds stabilizes at a lower value. Oxygen penetrates the film with relative ease, creating a fairly uniform distribution of oxygen within at least the first 4 nm (the effective depth probed by NEXAFS here). Before oxygen accumulates in large concentrations, however, it preferentially degrades the uppermost layer of the film by removing oxygenated low-molecular-weight oligomers. The failure to accumulate high concentrations of oxygen is seen in the nearly constant carbon edge jump, the low concentration of oxygen even at 5 min exposure (58% of that in poly(4-acetoxystyrene), the polymer with the most similarities to UV-O-treated PS), and the relatively high contact angles. At 5 min exposure the oxygen concentration contains ca. 7 atomic % oxygen. The oxygen species that are implanted consist predominantly of single O-C bonds and double OC bonds but also include a small fraction of O-H. UV-O treatment leads a plateau after 2 min exposure in the water contact angle hysteresis, at a value of 67 {+-} 2, due primarily to chemical heterogeneity. Annealing above Tg allows oxygenated species to move short distances away from the surface but not diffuse further than 1-2 nm.

  20. Energy Absorption of Polyurethane-Based Polymer Alloys.

    DTIC Science & Technology

    1986-01-31

    AD-fli64 537 ENERGY BSORPTION OF POLYURETHANE-BASED POLYMER ALLOYS i/i (U) DETROIT UN V MI POLYME INST S ONI ET AL. UNCLASSIFIED U R R-26 -SDR2...Preparation of Samples 1 1. IPN Elastomers 1 2. IPN Foams 2 C. Testing 2 1. Dynamic Mechanical Spectroscopy 2 2. Standing Wave Apparatus (Bruel & 3...conditioned at 250C and 50% relative humidity for at least three days prior to testing. C. Testing 1. Dynamic Mechanical Spectroscopy All dynamic

  1. Using Solution- and Solid-State S K-edge X-ray Absorption Spectroscopy with Density Functional Theory to Evaluate M–S Bonding for MS42- (M = Cr, Mo, W) Dianions

    PubMed Central

    Olson, Angela C.; Keith, Jason M.; Batista, Enrique R.; Boland, Kevin S.; Daly, Scott R.; Kozimor, Stosh A.; MacInnes, Molly M.; Martin, Richard L.; Scott, Brian L.

    2014-01-01

    Herein, we have evaluated relative changes in M–S electronic structure and orbital mixing in Group 6 MS42- dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density functional theory (TDDFT) calculations. To facilitate comparison with solution measurements (conducted in acetonitrile), theoretical models included gas-phase calculations as well as those that incorporated an acetonitrile dielectric, the latter of which provided better agreement with experiment. Two pre-edge features arising from S 1s → e* and t2* electron excitations were observed in the S K-edge XAS spectra and were reasonably assigned as 1A1 → 1T2 transitions. For MoS42-, both solution-phase pre-edge peak intensities were consistent with results from the solid-state spectra. For WS42-, solution- and solid-state pre-edge peak intensities for transitions involving e* were equivalent, while transitions involving the t2* orbitals were less intense in solution. Experimental and computational results have been presented in comparison to recent analyses of MO42- dianions, which allowed M–S and M–O orbital mixing to be evaluated as the principle quantum number (n) for the metal valence d orbitals increased (3d, 4d, 5d). Overall, the M–E (E = O, S) analyses revealed distinct trends in orbital mixing. For example, as the Group 6 triad was descended, e* (π*) orbital mixing remained constant in the M–S bonds, but increased appreciably for M–O interactions. For the t2* orbitals (σ* + π*), mixing decreased slightly for M–S bonding and increased only slightly for the M–O interactions. These results suggested that the metal and ligand valence orbital energies and radial extensions delicately influenced the orbital compositions for isoelectronic ME42- (E = O, S) dianions. PMID:25311904

  2. Using solution- and solid-state S K-edge X-ray absorption spectroscopy with density functional theory to evaluate M-S bonding for MS4(2-) (M = Cr, Mo, W) dianions.

    PubMed

    Olson, Angela C; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Daly, Scott R; Kozimor, Stosh A; MacInnes, Molly M; Martin, Richard L; Scott, Brian L

    2014-12-14

    Herein, we have evaluated relative changes in M-S electronic structure and orbital mixing in Group 6 MS4(2-) dianions using solid- and solution-phase S K-edge X-ray absorption spectroscopy (XAS; M = Mo, W), as well as density functional theory (DFT; M = Cr, Mo, W) and time-dependent density functional theory (TDDFT) calculations. To facilitate comparison with solution measurements (conducted in acetonitrile), theoretical models included gas-phase calculations as well as those that incorporated an acetonitrile dielectric, the latter of which provided better agreement with experiment. Two pre-edge features arising from S 1s → e* and t electron excitations were observed in the S K-edge XAS spectra and were reasonably assigned as (1)A1 → (1)T2 transitions. For MoS4(2-), both solution-phase pre-edge peak intensities were consistent with results from the solid-state spectra. For WS4(2-), solution- and solid-state pre-edge peak intensities for transitions involving e* were equivalent, while transitions involving the t orbitals were less intense in solution. Experimental and computational results have been presented in comparison to recent analyses of MO4(2-) dianions, which allowed M-S and M-O orbital mixing to be evaluated as the principle quantum number (n) for the metal valence d orbitals increased (3d, 4d, 5d). Overall, the M-E (E = O, S) analyses revealed distinct trends in orbital mixing. For example, as the Group 6 triad was descended, e* (π*) orbital mixing remained constant in the M-S bonds, but increased appreciably for M-O interactions. For the t orbitals (σ* + π*), mixing decreased slightly for M-S bonding and increased only slightly for the M-O interactions. These results suggested that the metal and ligand valence orbital energies and radial extensions delicately influenced the orbital compositions for isoelectronic ME4(2-) (E = O, S) dianions.

  3. K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory.

    PubMed

    Fransson, Thomas; Burdakova, Daria; Norman, Patrick

    2016-05-21

    X-ray absorption spectra of carbon, silicon, germanium, and sulfur compounds have been investigated by means of damped four-component density functional response theory. It is demonstrated that a reliable description of relativistic effects is obtained at both K- and L-edges. Notably, an excellent agreement with experimental results is obtained for L2,3-spectra-with spin-orbit effects well accounted for-also in cases when the experimental intensity ratio deviates from the statistical one of 2 : 1. The theoretical results are consistent with calculations using standard response theory as well as recently reported real-time propagation methods in time-dependent density functional theory, and the virtues of different approaches are discussed. As compared to silane and silicon tetrachloride, an anomalous error in the absolute energy is reported for the L2,3-spectrum of silicon tetrafluoride, amounting to an additional spectral shift of ∼1 eV. This anomaly is also observed for other exchange-correlation functionals, but it is seen neither at other silicon edges nor at the carbon K-edge of fluorine derivatives of ethene. Considering the series of molecules SiH4-XFX with X = 1, 2, 3, 4, a gradual divergence from interpolated experimental ionization potentials is observed at the level of Kohn-Sham density functional theory (DFT), and to a smaller extent with the use of Hartree-Fock. This anomalous error is thus attributed partly to difficulties in correctly emulating the electronic structure effects imposed by the very electronegative fluorines, and partly due to inconsistencies in the spurious electron self-repulsion in DFT. Substitution with one, or possibly two, fluorine atoms is estimated to yield small enough errors to allow for reliable interpretations and predictions of L2,3-spectra of more complex and extended silicon-based systems.

  4. Pion absorption on 3He at low energies

    NASA Astrophysics Data System (ADS)

    Hahn, H.; Altman, A.; Ashery, D.; Gefen, G.; Gill, D. R.; Johnson, R. R.; Levy-Nathansohn, R.; Moinester, M. A.; Sevior, M.; Trelle, R. P.

    1996-03-01

    The reactions 3He(π+,pp)p and 3He(π-,pn)n were studied at 37.0 MeV by coincidence detection of two nucleons. The differential cross sections were separated to two-nucleon (σ2N), three-nucleon (σ3N), and final-state interaction (σFSI) components. For π+, the σ2N angular distribution is symmetric about 90°, and the total cross section is 1.5 times the cross section measured for d(π+,pp). For π-, the angular distribution is asymmetric (backward peaked). The asymmetry increases with decreasing energy, indicating increasing pion s-wave contribution at lower energies. The fraction of the cross section induced by s-wave pions as calculated by a partial wave amplitude analysis is 13%. The measured total cross sections are σ2N(π-)=0.85+/-0.08 mb and σ2N(π+)=7.9+/-0.5 mb; σ3N(π-)=1.6+/-0.7 mb and σ3N(π+)=1.3+/-0.3 mb. A new evaluation of σ3N at Tπ=62.5 and 82.8 MeV is given, using data from an earlier experiment. The cross sections leading to the two-nucleon final-state interaction at Tπ=37.0 MeV are also estimated.

  5. Relationship of dusk sector radial electric field to energy dispersion at the inner edge of the electron plasma sheet

    NASA Technical Reports Server (NTRS)

    Horwitz, J. L.

    1984-01-01

    It is shown that, by assuming that the magnetospheric particle boundaries are the result of steady state convection, the electron boundaries in the dusk sector are essentially sensitive to the local, not the global, electric field configuration. A simple, direct relationship is obtained between the dusk sector radial electric field and the inner edge of electron boundaries at various energies.

  6. Wave energy absorption by a floating air bag

    NASA Astrophysics Data System (ADS)

    Kurniawan, A.; Chaplin, J. R.; Greaves, D. M.; Hann, M.

    2017-02-01

    A floating air bag, ballasted in water, expands and contracts as it heaves under wave action. Connecting the bag to a secondary volume via a turbine transforms the bag into a device capable of generating useful energy from the waves. Small-scale measurements of the device reveal some interesting properties, which are successfully predicted numerically. Owing to its compressibility, the device can have a heave resonance period longer than that of a rigid device of the same shape and size, without any phase control. Furthermore, varying the amount of air in the bag is found to change its shape and hence its dynamic response, while varying the turbine damping or the air volume ratio changes the dynamic response without changing the shape.

  7. Comparison of the magnetic properties of GeMn thin films through Mn L-edge x-ray absorption

    SciTech Connect

    Ahlers, S.; Stone, P.R.; Sircar, N.; Arenholz, E.; Dubon, O. D.; Bougeard, D.

    2009-08-04

    X-ray absorption spectroscopy of epitaxial GeMn thin films reveals an experimentally indistinguishable electronic configuration of Mn atoms incorporated in Ge{sub 1?x}Mn{sub x} nanoclusters and in precipitates of the intermetallic compound Mn{sub 5}Ge{sub 3}, respectively. However, the average magnetic response of thin films containing Ge{sub 1?x}Mn{sub x} nanoclusters is lower than the response of films containing Mn{sub 5}Ge{sub 3} precipitates. This reduced magnetic response of Ge{sub 1?x}Mn{sub x} nanoclusters is explained in terms of a fraction of Mn atoms being magnetically inactive due to antiferromagnetic coupling or the presence of structural disorder. A determination of the role of magnetically inactive Mn atoms in the self-assembly of the thermodynamically metastable Ge{sub 1?x}Mn{sub x} nanoclusters seems to be an essential ingredient for an enhanced control of this promising high Curie temperature magnetic semiconductor.

  8. TYPES OF SALT MARSH EDGE AND EXPORT OF TROPHIC ENERGY FROM MARSHES TO DEEPER HABITATS

    EPA Science Inventory

    We quantified nekton and estimated trophic export at salt marshes with both erosional and depositional edges at the Goodwin Islands (York River, Virginia, USA). At depositional-edge marshes, we examined trophic flows through quantitative sampling with 1.75 m2 drop rings, and thro...

  9. Interaction of vanadium and sulfate in blood cells from the tunicate Ascidia ceratodes: Observations using x-ray absorption edge structure and EPR spectroscopies

    SciTech Connect

    Frank, P.; Hedman, B.; Hodgson, K.O.; Carlson, R.M.K.

    1994-08-17

    Sulfur K-edge X-ray absorption spectroscopy (S-K XAS) and EPR spectroscopy have been used to investigate the inorganic solution chemistry of vanadium, sulfate, and methanesulfonate, with application to blood cells from the tunicate Ascidia ceratodes. Three independent whole blood cell preparations (S85, S86, W87) collected over a period of 18 months were examined. Average blood cell vanadium concentrations were determined to be 0.099, 0.079, and 0.062 M, respectively. All three collections gave sulfur XAS spectra consistent with significant intracellular concentrations of low-valent sulfur, an alkanesulfonic acid, and sulfate. In model studies, the line width of the sulfate K-edge XAS spectrum was found to titrate with both pH and [V(III)]. Application of this finding to A. ceratodes blood cell sulfur XAS spectra provided evidence for direct interactions between endogenous dissolved sulfate and V(III) in two of the three collections. All three collections yielded sulfate XAS edge spectra consistent with low pH. Curve-fitting analysis of the S-K edge XAS spectra for the three whole blood cell collections yielded the ratios of intracellular sulfate:alkane sulfonate:low-valent sulfur to be as follows: S85, 1.0:0.9:0.36;S86, 1.0;0.5;1.5;W87,1.0;0.44:0.24. Comparisons with models indicated that the low-valent blood cell sulfur included various disulfide-like compounds unlike cystine. This all implies a surprisingly rich and variable sulfur biochemistry in these marine organisms. EPR spectroscopy of whole blood cells from one animal from the W87 collection revealed an endogenous VO{sup 2+}-sulfate interaction. Thus both V(III) and VO{sup 2+} can sense an intracellular pool of sulfate, implying the biological colocation of these two metal ions. The variations in blood chemistry observed over time as described herein caution against definitive application of single point experiments.

  10. X-ray magnetic circular dichroism measured at the Fe K-edge with a reduced intrinsic broadening: x-ray absorption spectroscopy versus resonant inelastic x-ray scattering measurements

    NASA Astrophysics Data System (ADS)

    Juhin, Amélie; Sainctavit, Philippe; Ollefs, Katharina; Sikora, Marcin; Filipponi, Adriano; Glatzel, Pieter; Wilhelm, Fabrice; Rogalev, Andrei

    2016-12-01

    X-ray magnetic circular dichroism is measured at the Fe K pre-edge in yttrium iron garnet using two different procedures that allow reducing the intrinsic broadening due to the 1s corehole lifetime. First, deconvolution of XMCD data measured in total fluorescence yield (TFY) with an extremely high signal-to-noise ratio enables a factor of 2.4 to be gained in the XMCD intensity. Ligand field multiplet calculations performed with different values of intrinsic broadening show that deconvolving such high quality XMCD data is similar to reducing the lifetime broadening from a 1s corehole to a 2p corehole. Second, MCD is measured by resonant inelastic x-ray scattering spectroscopy as a function of incident energy and emission energy. Selection of a fixed emission energy, instead of using the TFY, allows enhancing the MCD intensity up to a factor of  ∼4.7. However, this significantly changes the spectral shape of the XMCD signal, which cannot be interpreted any more as an absorption spectrum.

  11. Energy absorption at high strain rate of glass fiber reinforced mortars

    NASA Astrophysics Data System (ADS)

    Fenu, Luigi; Forni, Daniele; Cadoni, Ezio

    2015-09-01

    In this paper, the dynamic behaviour of cement mortars reinforced with glass fibers was studied. The influence of the addition of glass fibers on energy absorption and tensile strength at high strain-rate was investigated. Static tests in compression, in tension and in bending were first performed. Dynamic tests by means of a Modified Hopkinson Bar were then carried out in order to investigate how glass fibers affected energy absorption and tensile strength at high strain-rate of the fiber reinforced mortar. The Dynamic Increase Factor (DIF) was finally evaluated.

  12. Intestinal triacylglycerol synthesis in fat absorption and systemic energy metabolism.

    PubMed

    Yen, Chi-Liang Eric; Nelson, David W; Yen, Mei-I

    2015-03-01

    The intestine plays a prominent role in the biosynthesis of triacylglycerol (triglyceride; TAG). Digested dietary TAG is repackaged in the intestine to form the hydrophobic core of chylomicrons, which deliver metabolic fuels, essential fatty acids, and other lipid-soluble nutrients to the peripheral tissues. By controlling the flux of dietary fat into the circulation, intestinal TAG synthesis can greatly impact systemic metabolism. Genes encoding many of the enzymes involved in TAG synthesis have been identified. Among TAG synthesis enzymes, acyl-CoA:monoacylglycerol acyltransferase 2 and acyl-CoA:diacylglycerol acyltransferase (DGAT)1 are highly expressed in the intestine. Their physiological functions have been examined in the context of whole organisms using genetically engineered mice and, in the case of DGAT1, specific inhibitors. An emerging theme from recent findings is that limiting the rate of TAG synthesis in the intestine can modulate gut hormone secretion, lipid metabolism, and systemic energy balance. The underlying mechanisms and their implications for humans are yet to be explored. Pharmacological inhibition of TAG hydrolysis in the intestinal lumen has been employed to combat obesity and associated disorders with modest efficacy and unwanted side effects. The therapeutic potential of inhibiting specific enzymes involved in intestinal TAG synthesis warrants further investigation.

  13. Energy absorption buildup factors of human organs and tissues at energies and penetration depths relevant for radiotherapy and diagnostics.

    PubMed

    Manohara, S R; Hanagodimath, S M; Gerward, L

    2011-11-15

    Energy absorption geometric progression (GP) fitting parameters and the corresponding buildup factors have been computed for human organs and tissues, such as adipose tissue, blood (whole), cortical bone, brain (grey/white matter), breast tissue, eye lens, lung tissue, skeletal muscle, ovary, testis, soft tissue, and soft tissue (4-component), for the photon energy range 0.015-15 MeV and for penetration depths up to 40 mfp (mean free path). The chemical composition of human organs and tissues is seen to influence the energy absorption buildup factors. It is also found that the buildup factor of human organs and tissues changes significantly with the change of incident photon energy and effective atomic number, Z(eff). These changes are due to the dominance of different photon interaction processes in different energy regions and different chemical compositions of human organs and tissues. With the proper knowledge of buildup factors of human organs and tissues, energy absorption in the human body can be carefully controlled. The present results will help in estimating safe dose levels for radiotherapy patients and also useful in diagnostics and dosimetry. The tissue-equivalent materials for skeletal muscle, adipose tissue, cortical bone, and lung tissue are also discussed. It is observed that water and MS20 are good tissue equivalent materials for skeletal muscle in the extended energy range.

  14. Light-induced relaxation of photolyzed carbonmonoxy myoglobin: a temperature-dependent x-ray absorption near-edge structure (XANES) study.

    PubMed

    Arcovito, A; Lamb, D C; Nienhaus, G U; Hazemann, J L; Benfatto, M; Della Longa, S

    2005-04-01

    X-ray absorption near-edge structure (XANES) spectra at the Fe K-edge have been measured and compared on solution samples of horse carbonmonoxy-myoglobin and its photoproducts, prepared by two different photolysis protocols: 1), extended illumination at low temperature (15 K) by white light; and 2), slow-cool from 140 to 10 K at a rate of 0.5 K/min while illuminating the sample with a 532-nm continuous-wave laser source. CO recombination has been followed while increasing the temperature at a rate of 1.2 K/min. After extended illumination at 15 K, a single process is observed, corresponding to CO recombination from a completely photolyzed species with CO bound to the primary docking site (formally B-state, in agreement with previous x-ray diffraction studies). The temperature peak for this single process is approximately 50 K. Using slow-cool illumination, data show a two-state recombination curve, the two temperature peaks being roughly assigned to 50 K and 110 K. These results are in good agreement with previous FTIR studies using temperature-derivative spectroscopy. The XANES spectroscopic markers probe structural differences between the photoproduct induced by extended illumination at 15 K and the photoproduct induced by slow-cool illumination. These differences in the XANES data have been interpreted as due to light-induced Fe-heme relaxation that does not involve CO migration from the B-state. A quantitative description of the unrelaxed and relaxed B-states, including the measurements of the Fe-N(p), Fe-N(His), and Fe-CO distances, and the out-of-plane Fe displacement, has been obtained via a procedure (MXAN) recently developed by us. This work shows that XANES, being able to extract both kinetic and structural parameters in a single experiment, is a powerful tool for structural dynamic studies of proteins.

  15. Energy Bandgap and Edge States in an Epitaxially Grown Graphene/h-BN Heterostructure

    PubMed Central

    Hwang, Beomyong; Hwang, Jeongwoon; Yoon, Jong Keon; Lim, Sungjun; Kim, Sungmin; Lee, Minjun; Kwon, Jeong Hoon; Baek, Hongwoo; Sung, Dongchul; Kim, Gunn; Hong, Suklyun; Ihm, Jisoon; Stroscio, Joseph A.; Kuk, Young

    2016-01-01

    Securing a semiconducting bandgap is essential for applying graphene layers in switching devices. Theoretical studies have suggested a created bulk bandgap in a graphene layer by introducing an asymmetry between the A and B sub-lattice sites. A recent transport measurement demonstrated the presence of a bandgap in a graphene layer where the asymmetry was introduced by placing a graphene layer on a hexagonal boron nitride (h-BN) substrate. Similar bandgap has been observed in graphene layers on metal substrates by local probe measurements; however, this phenomenon has not been observed in graphene layers on a near-insulating substrate. Here, we present bulk bandgap-like features in a graphene layer epitaxially grown on an h-BN substrate using scanning tunneling spectroscopy. We observed edge states at zigzag edges, edge resonances at armchair edges, and bandgap-like features in the bulk. PMID:27503427

  16. Energy-absorption capability of composite tubes and beams. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Farley, Gary L.; Jones, Robert M.

    1989-01-01

    In this study the objective was to develop a method of predicting the energy-absorption capability of composite subfloor beam structures. Before it is possible to develop such an analysis capability, an in-depth understanding of the crushing process of composite materials must be achieved. Many variables affect the crushing process of composite structures, such as the constituent materials' mechanical properties, specimen geometry, and crushing speed. A comprehensive experimental evaluation of tube specimens was conducted to develop insight into how composite structural elements crush and what are the controlling mechanisms. In this study the four characteristic crushing modes, transverse shearing, brittle fracturing, lamina bending, and local buckling were identified and the mechanisms that control the crushing process defined. An in-depth understanding was developed of how material properties affect energy-absorption capability. For example, an increase in fiber and matrix stiffness and failure strain can, depending upon the configuration of the tube, increase energy-absorption capability. An analysis to predict the energy-absorption capability of composite tube specimens was developed and verified. Good agreement between experiment and prediction was obtained.

  17. Estimation of neutron energy for first resonance from absorption cross section for thermal neutrons

    NASA Technical Reports Server (NTRS)

    Bogart, Donald

    1951-01-01

    Examination of published data for some 52 isotopes indicates that the neutron energy for which the first resonance occurs is related to the magnitude of the thermal absorption cross section. The empirical relation obtained is in qualitative agreement with the results of a simplified version of the resonance theory of the nucleus of Breit-Wigner.

  18. B1-based specific energy absorption rate determination for nonquadrature radiofrequency excitation.

    PubMed

    Katscher, Ulrich; Findeklee, Christian; Voigt, Tobias

    2012-12-01

    The current gold standard to estimate local and global specific energy absorption rate for MRI involves numerically modeling the patient and the transmit radiofrequency coil. Recently, a patient-individual method was presented, which estimated specific energy absorption rate from individually measured B(1) maps. This method, however, was restricted to quadrature volume coils due to difficulties distinguishing phase contributions from radiofrequency transmission and reception. In this study, a method separating these two phase contributions by comparing the electric conductivity reconstructed from different transmit channels of a parallel radiofrequency transmission system is presented. This enables specific energy absorption rate estimation not only for quadrature excitation but also for the nonquadrature excitation of the single elements of the transmit array. Though the contributions of the different phases are known, unknown magnetic field components and tissue boundary artifacts limit the technique. Nevertheless, the high agreement between simulated and experimental results found in this study is promising. B(1)-based specific energy absorption rate determination might become possible for arbitrary radiofrequency excitation on a patient-individual basis.

  19. The energy calibration of x-ray absorption spectra using multiple-beam diffraction

    SciTech Connect

    Hagelstein, M.; Cunis, S. ); Frahm, R. ); Rabe, P. )

    1992-01-01

    A new method for calibrating the energy scale of x-ray absorption spectra from an energy dispersive spectrometer has been developed. Distinct features in the diffracted intensity of the curved silicon crystal monochromator have been assigned to multiple-beam diffraction. The photon energies of these structures can be calculated if the precise spacing of the diffracting planes and the orientation of the crystal relative to the incident synchrotron radiation are known. The evaluation of Miller indices of operative reflections and the calculation of the corresponding photon energy is presented. The assignment of operative reflexes is simplified if the monochromator crystal can be rotated around the main diffracting vector {bold H}.

  20. Distribution Surge Arrester Failures due to Winter Lightning and Measurement of Energy Absorption Capability of Arresters

    NASA Astrophysics Data System (ADS)

    Sugimoto, Hitoshi; Shimasaki, Katsuhiko; Kado, Hiroyuki

    Surge arresters and distribution equipments with zinc-oxide elements are used for lightning protection of overhead power distribution lines in Japan. However, these surge arresters are sometimes damaged by direct lightning strokes, especially in winter. Increasing of surge arrester failures in winter is attributed to a very large electric charge of winter lightning than that of summer lightning. For improvement of surge arresters, we have measured the energy absorption capability of surge arresters using a half cycle of alternating current with a frequency of 50Hz for simulating a winter lightning current. The mean values of arrester failure energy increased in proportion to the volume of zinc-oxide element, however the values of arrester failure energy were quite uneven. We also have observed the aspects of damaged zinc-oxide elements, and have investigated the relationship between the arrester failure energy and the failure types of zinc-oxide elements. From these results, we suggest the improvement of the energy absorption capability of distribution surge arresters, especially for the uniform energy absorption capability.

  1. Absorption of very high energy gamma rays in the Milky Way

    NASA Astrophysics Data System (ADS)

    Vernetto, Silvia; Lipari, Paolo

    2016-09-01

    Galactic gamma ray astronomy at very high energy (Eγ≳30 TeV ) is a vital tool in the study of the nonthermal universe. The interpretation of the observations in this energy region requires the precise modeling of the attenuation of photons due to pair production interactions (γ γ →e+e- ) where the targets are the radiation fields present in interstellar space. For gamma rays with energy Eγ≳300 TeV the attenuation is mostly due to the photons of the cosmic microwave background radiation. At lower energy the most important targets are infrared photons with wavelengths in the range λ ≃50 - 500 μ m emitted by dust. The evaluation of the attenuation requires a good knowledge of the density, and energy and angular distributions of the target photons for all positions in the Galaxy. In this work we discuss a simple model for the infrared radiation that depends on only few parameters associated to the space and temperature distributions of the emitting dust. The model allows to compute with good accuracy the effects of absorption for any space and energy distribution of the diffuse Galactic gamma ray emission. The absorption probability due to the Galactic infrared radiation is maximum for Eγ≃150 TeV , and can be as large as Pabs≃0.45 for distant sources on lines of sight that pass close to the Galactic center. The systematic uncertainties on the absorption probability are estimated as Δ Pabs≲0.08 .

  2. Surface Structure and Chemical Switching of Thioctic Acid Adsorbed on Au(111) as Observed Using Near-Edge X-ray Absorption Fine Structure

    SciTech Connect

    Meulenberg, R W; van Buuren, T; Vance, A L; Terminello, L J; Willey, T M; Bostedt, C; Fadley, C S

    2004-01-06

    Thioctic acid (alpha-lipoic acid) is a molecule with a large disulfide-containing base, a short alkyl-chain with four CH{sub 2} units, and a carboxyl termination. Self-assembled monolayer (SAM) films of thioctic acid adsorbed on Au(111) have been investigated with near-edge x-ray absorption fine structure (NEXAFS) spectroscopy and x-ray photoelectron spectroscopy (XPS) to determine film quality, bonding and morphology. Using standard preparation protocols for SAMs, that is, dissolving thioctic acid in ethanol and exposing gold to the solution, results in poor films. These films are highly disordered, contain a mixture of carboxyl and carboxylate terminations, have more than monolayer coverage, and exhibit unbound disulfide. Conversely, forming films by dissolving 1 mmol thioctic acid into 5% acetic acid in ethanol (as previously reported with carboxyl-terminated alkyl-thiols) forms ordered monolayers with small amounts of unbound sulfur. NEXAFS indicates tilted over endgroups with the carboxyl group normal on average 38{sup o} from the surface normal. Slight dichroism in other features indicates alkyl chains statistically more upright than prostrate on the surface. Reflection-absorption Fourier transform infrared (RA-FTIR) spectra indicate hydrogen bonding between neighboring molecules. In such well-formed monolayers, a stark reorientation occurs upon deprotonation of the endgroup by rinsing in a KOH solution. The carboxylate plane normal is now about 66{sup o} from sample normal, a much more upright orientation. Data indicate this reorientation may also cause a more upright orientation to the alkyl portion of the molecules.

  3. Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

    SciTech Connect

    Murphy, M. W.; Yiu, Y. M. Sham, T. K.; Ward, M. J.; Liu, L.; Hu, Y.; Zapien, J. A.; Liu, Yingkai

    2014-11-21

    The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.

  4. Energy absorption ability of buckyball C720 at low impact speed: a numerical study based on molecular dynamics

    PubMed Central

    2013-01-01

    The dynamic impact response of giant buckyball C720 is investigated by using molecular dynamics simulations. The non-recoverable deformation of C720 makes it an ideal candidate for high-performance energy absorption. Firstly, mechanical behaviors under dynamic impact and low-speed crushing are simulated and modeled, which clarifies the buckling-related energy absorption mechanism. One-dimensional C720 arrays (both vertical and horizontal alignments) are studied at various impact speeds, which show that the energy absorption ability is dominated by the impact energy per buckyball and less sensitive to the number and arrangement direction of buckyballs. Three-dimensional stacking of buckyballs in simple cubic, body-centered cubic, hexagonal, and face-centered cubic forms are investigated. Stacking form with higher occupation density yields higher energy absorption. The present study may shed lights on employing C720 assembly as an advanced energy absorption system against low-speed impacts. PMID:23360618

  5. In situ X-ray near-edge absorption spectroscopy investigation of the state of charge of all-vanadium redox flow batteries.

    PubMed

    Jia, Chuankun; Liu, Qi; Sun, Cheng-Jun; Yang, Fan; Ren, Yang; Heald, Steve M; Liu, Yadong; Li, Zhe-Fei; Lu, Wenquan; Xie, Jian

    2014-10-22

    Synchrotron-based in situ X-ray near-edge absorption spectroscopy (XANES) has been used to study the valence state evolution of the vanadium ion for both the catholyte and anolyte in all-vanadium redox flow batteries (VRB) under realistic cycling conditions. The results indicate that, when using the widely used charge-discharge profile during the first charge process (charging the VRB cell to 1.65 V under a constant current mode), the vanadium ion valence did not reach V(V) in the catholyte and did not reach V(II) in the anolyte. Consequently, the state of charge (SOC) for the VRB cell was only 82%, far below the desired 100% SOC. Thus, such incompletely charged mix electrolytes results in not only wasting the electrolytes but also decreasing the cell performance in the following cycles. On the basis of our study, we proposed a new charge-discharge profile (first charged at a constant current mode up to 1.65 V and then continuously charged at a constant voltage mode until the capacity was close to the theoretical value) for the first charge process that achieved 100% SOC after the initial charge process. Utilizing this new charge-discharge profile, the theoretical charge capacity and the full utilization of electrolytes has been achieved, thus having a significant impact on the cost reduction of the electrolytes in VRB.

  6. Extended X- ray absorption fine structure study at the K-edge of copper in mixed ligand complexes having benzimidazole as one of the ligands

    NASA Astrophysics Data System (ADS)

    Hinge, V. K.; Joshi, S. K.; Nitin Nair, N.; Singh Verma, Vikram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

    2014-09-01

    Extended X-ray absorption fine structure (EXAFS) spectra have been studied at the K-edge of copper in some of its biologically important complexes, viz., [Cu(BzImH)4X2] and [Cu(BzIm)2], where X= Cl, Br, 1/2SO4, ClO4, NO3, and BzIm = Benzimidazolato anion. The spectra have been recorded using a bent crystal 0.4 m Cauchois-type transmission spectrograph. The positions of EXAFS maxima and minima have been used to determine the bond lengths in the complexes with the help of three different methods, namely, Levy's, Lytle's and Lytle, Sayers and Stern's (L.S.S.) methods. The phase uncorrected bond lengths have also been determined from Fourier transforms of the experimental spectra. The results obtained from these methods have been discussed and it has been found that the results obtained by L.S.S. method are comparable with the results obtained by Fourier transformation method and that these two methods give phase uncorrected bond lengths.

  7. X-ray absorption near-edge structure study on the configuration of Cu 2+ /histidine complexes at different pH values

    NASA Astrophysics Data System (ADS)

    Mei-Juan, Yu; Yu, Wang; Wei, Xu

    2016-04-01

    The local configurations around metal ions in metalloproteins are of great significance for understanding their biological functions. Cu2+/histidine (His) is a typical complex existing in many metalloproteins and plays an important role in lots of physiological functions. The three-dimensional (3D) structural configurations of Cu2+/His complexes at different pH values (2.5, 6.5, and 8.5) are quantitatively determined by x-ray absorption near-edge structure (XANES). Generally Cu2+/His complex keeps an octahedral configuration consisting of oxygen atoms from water molecules and oxygen or nitrogen atoms from histidine molecules coordinated around Cu2+. It is proved in this work that the oxygen atoms from water molecules, when increasing the pH value from acid to basic value, are gradually substituted by the Ocarboxyl, Nam, and Nim from hisitidine molecules. Furthermore, the symmetries of Cu2+/His complexes at pH 6.5 and pH 8.5 are found to be lower than at pH 2.5. Project supported by the National Natural Science Foundation of China (Grant No. 11205186).

  8. Low-temperature spin-state transition in LaCoO{sub 3} investigated using resonant x-ray absorption at the Co K edge

    SciTech Connect

    Medarde, M.; Pomjakushina, E.; Conder, K.; Dallera, C.; Grioni, M.; Voigt, J.; Podlesnyak, A.; Neisius, Th.; Tjernberg, O.; Barilo, S. N.

    2006-02-01

    LaCoO{sub 3} displays two broad anomalies in the DC magnetic susceptibility {chi}{sup DC}, occurring, respectively, around 50 K and 500 K. We have investigated the first of them within the 10 Kabsorption spectroscopy (XAS) in the partial fluorescence yield mode. In contrast with previous O K-edge XAS reports, our data show the existence of abrupt changes around 50 K which can be nicely correlated with the anomaly in {chi}{sup DC}. To our knowledge, this is the first time that a clear, quantitative relationship between the temperature dependence of the magnetic susceptibility and that of the XAS spectra is reported. The intensity changes in the preedge region, which are consistent with a transition from a lower to a higher spin state, have been analyzed using a minimal model including the Co 3d and O 2p hybridization in the initial state. The temperature dependence of the Co magnetic moment obtained from the estimated e{sub g} and t{sub 2g} occupations could be satisfactorily reproduced. Also, the decrease of the Co 3d and O 2p hybridization by increasing temperature obtained from this simple model compares favorably with the values estimated from thermal evolution of the crystallographic structure.

  9. A setup for synchrotron-radiation-induced total reflection X-ray fluorescence and X-ray absorption near-edge structure recently commissioned at BESSY II BAMline.

    PubMed

    Fittschen, U; Guilherme, A; Böttger, S; Rosenberg, D; Menzel, M; Jansen, W; Busker, M; Gotlib, Z P; Radtke, M; Riesemeier, H; Wobrauschek, P; Streli, C

    2016-05-01

    An automatic sample changer chamber for total reflection X-ray fluorescence (TXRF) and X-ray absorption near-edge structure (XANES) analysis in TXRF geometry was successfully set up at the BAMline at BESSY II. TXRF and TXRF-XANES are valuable tools for elemental determination and speciation, especially where sample amounts are limited (<1 mg) and concentrations are low (ng ml(-1) to µg ml(-1)). TXRF requires a well defined geometry regarding the reflecting surface of a sample carrier and the synchrotron beam. The newly installed chamber allows for reliable sample positioning, remote sample changing and evacuation of the fluorescence beam path. The chamber was successfully used showing accurate determination of elemental amounts in the certified reference material NIST water 1640. Low limits of detection of less than 100 fg absolute (10 pg ml(-1)) for Ni were found. TXRF-XANES on different Re species was applied. An unknown species of Re was found to be Re in the +7 oxidation state.

  10. Integration of Semiconducting Sulfides for Full-Spectrum Solar Energy Absorption and Efficient Charge Separation.

    PubMed

    Zhuang, Tao-Tao; Liu, Yan; Li, Yi; Zhao, Yuan; Wu, Liang; Jiang, Jun; Yu, Shu-Hong

    2016-05-23

    The full harvest of solar energy by semiconductors requires a material that simultaneously absorbs across the whole solar spectrum and collects photogenerated electrons and holes separately. The stepwise integration of three semiconducting sulfides, namely ZnS, CdS, and Cu2-x S, into a single nanocrystal, led to a unique ternary multi-node sheath ZnS-CdS-Cu2-x S heteronanorod for full-spectrum solar energy absorption. Localized surface plasmon resonance (LSPR) in the nonstoichiometric copper sulfide nanostructures enables effective NIR absorption. More significantly, the construction of pn heterojunctions between Cu2-x S and CdS leads to staggered gaps, as confirmed by first-principles simulations. This band alignment causes effective electron-hole separation in the ternary system and hence enables efficient solar energy conversion.

  11. Fermi level stabilization and band edge energies in Cd{sub x}Zn{sub 1−x}O alloys

    SciTech Connect

    Detert, Douglas M.; Tom, Kyle B.; Dubon, Oscar D.; Battaglia, Corsin; Javey, Ali; Denlinger, Jonathan D.; Lim, Sunnie H. N.; Anders, André; Yu, Kin M.; Walukiewicz, Wladek

    2014-06-21

    We have measured the band edge energies of Cd{sub x}Zn{sub 1−x}O thin films as a function of composition by three independent techniques: we determine the Fermi level stabilization energy by pinning the Fermi level with ion irradiation, measure the binding energy of valence band states and core levels by X-ray photoelectron spectroscopy, and probe shifts in the conduction band and valence band density of states using soft X-ray absorption and emission spectroscopy, respectively. The three techniques find consensus in explaining the origin of compositional trends in the optical-bandgap narrowing upon Cd incorporation in wurtzite ZnO and widening upon Zn incorporation in rocksalt CdO. The conduction band minimum is found to be stationary for both wurtzite and rocksalt alloys, and a significant upward rise of the valence band maximum accounts for the majority of these observed bandgap changes. Given these band alignments, alloy disorder scattering is found to play a negligible role in decreasing the electron mobility for all alloys. These band alignment details, combined with the unique optical and electrical properties of the two phase regimes, make CdZnO alloys attractive candidates for photoelectrochemical water splitting applications.

  12. Tailored edge-ray concentrators for solar energy applications: approaching the thermodynamic limit to concentration

    NASA Astrophysics Data System (ADS)

    Gordon, Jeffrey M.; Ries, Harald

    1993-08-01

    We present a new type of ideal non-imaging secondary concentrator, the tailored edge-ray concentrator (TERC), that can closely approach the thermodynamic limit of concentration, and illustrate it for both linear and point-focus Fresnel reflectors. For large rim-angle heliostat fields, practical-sized secondaries with shapes that should be relatively easy to fabricate can achieve concentrations substantially above those of compound parabolic concentrators (CPCs). This superiority stems from designing so as to accommodate the particular flux from the heliostat field. The edge-ray principle used for generating the new secondary dictates a heliostat tracking strategy different from the conventional one, but equally easy to implement.

  13. Detection of lead in Zea mays by dual-energy X-ray microtomography at the SYRMEP beamline of the ELETTRA synchrotron and by atomic absorption spectroscopy.

    PubMed

    Reale, Lucia; Kaiser, Jozef; Pace, Loretta; Lai, Antonia; Flora, Francesco; Angelosante Bruno, Antonella; Tucci, Adele; Zuppella, Paola; Mancini, Lucia; Tromba, Giuliana; Ruggieri, Fabrizio; Fanelli, Maria; Malina, Radomir; Liska, Miroslav; Poma, Anna

    2010-06-01

    This study is related to the application of the X-ray dual-energy microradiography technique together with the atomic absorption spectroscopy (AAS) for the detection of lead on Zea mays stem, ear, root, and leaf samples. To highlight the places with lead intake, the planar radiographs taken with monochromatic X-ray radiation in absorption regime with photon energy below and above the absorption edge of a given chemical element, respectively, are analyzed and processed. To recognize the biological structures involved in the intake, the dual-energy images with the lead signal have been compared with the optical images of the same Z. mays stem. The ear, stem, root, and leaf samples have also been analyzed with the AAS technique to measure the exact amount of the hyperaccumulated lead. The AAS measurement revealed that the highest intake occurred in the roots while the lowest in the maize ears and in the leaf. It seems there is a particular mechanism that protects the seeds and the leaves in the intake process.

  14. Temperature dependent electronic structure of Pr{sub 0.67}Sr{sub 0.33}MnO{sub 3} film probed by X-ray absorption near edge structure

    SciTech Connect

    Zhang, Bangmin; Sun, Cheng-Jun E-mail: msecgm@nus.edu.sg; Heald, Steve M.; Chen, Jing-Sheng; Moog Chow, Gan E-mail: msecgm@nus.edu.sg; Venkatesan, T.

    2014-05-07

    The Mn K edge X-ray absorption near edge structures (XANES) of Pr{sub 0.67}Sr{sub 0.33}MnO{sub 3} film (100 nm) on (001) LaAlO{sub 3} substrate was measured at different temperatures to probe the MnO{sub 6} octahedron distortion and corresponding electronic structure. The absorption of high temperature paramagnetic-insulator phase differed from that of the low temperature ferromagnetic-metal phase. The temperature-dependent absorption intensity of Mn K edge XANES was correlated with the relaxation of distorted MnO{sub 6} octahedron, which changed the crystal field acting on the Mn site and the related electronic structure and properties. At low temperature, the splitting of Mn majority e{sub g} orbitals decreased and the density of states above the Fermi level increased in the relaxed MnO{sub 6} octahedron, as reflected by a wider separation between two sub-peaks in the pre-edge XANES spectra.

  15. High energy X-ray phase and dark-field imaging using a random absorption mask

    PubMed Central

    Wang, Hongchang; Kashyap, Yogesh; Cai, Biao; Sawhney, Kawal

    2016-01-01

    High energy X-ray imaging has unique advantage over conventional X-ray imaging, since it enables higher penetration into materials with significantly reduced radiation damage. However, the absorption contrast in high energy region is considerably low due to the reduced X-ray absorption cross section for most materials. Even though the X-ray phase and dark-field imaging techniques can provide substantially increased contrast and complementary information, fabricating dedicated optics for high energies still remain a challenge. To address this issue, we present an alternative X-ray imaging approach to produce transmission, phase and scattering signals at high X-ray energies by using a random absorption mask. Importantly, in addition to the synchrotron radiation source, this approach has been demonstrated for practical imaging application with a laboratory-based microfocus X-ray source. This new imaging method could be potentially useful for studying thick samples or heavy materials for advanced research in materials science. PMID:27466217

  16. Electromagnetic energy, absorption, and Casimir forces: Uniform dielectric media in thermal equilibrium

    NASA Astrophysics Data System (ADS)

    Rosa, F. S. S.; Dalvit, D. A. R.; Milonni, P. W.

    2010-03-01

    The derivation of Casimir forces between dielectrics can be simplified by ignoring absorption, calculating energy changes due to displacements of the dielectrics, and only then admitting absorption by allowing permittivities to be complex. As a first step toward a better understanding of this situation we consider in this article the model of a dielectric as a collection of oscillators, each of which is coupled to a reservoir giving rise to damping and Langevin forces on the oscillators and a noise polarization acting as a source of a fluctuating electromagnetic field in the dielectric. The model leads naturally to expressions for the quantized electric and magnetic fields that are consistent with those obtained in approaches that diagonalize the coupled system of oscillators for the dielectric medium, the reservoir, and the electromagnetic field. It also results in a fluctuation-dissipation relation between the noise polarization and the imaginary part of the permittivity; comparison with the Rytov fluctuation-dissipation relation employed in the well-known Lifshitz theory for the van der Waals (or Casimir) force shows that the Lifshitz theory is actually a classical stochastic electrodynamical theory. The approximate classical expression for the energy density in a band of frequencies at which absorption in a dielectric is negligible is shown to be exact as a spectral thermal equilibrium expectation value in quantum electrodynamic theory. Our main result is the derivation of an expression for the QED energy density of a uniform dispersive, absorbing media in thermal equilibrium. The spectral density of the energy is found to have the same form with or without absorption. We also show how the fluctuation-dissipation theorem ensures a detailed balance of energy exchange between the (absorbing) medium, the reservoir, and the electromagnetic field in thermal equilibrium.

  17. Energy-Looping Nanoparticles: Harnessing Excited-State Absorption for Deep-Tissue Imaging.

    PubMed

    Levy, Elizabeth S; Tajon, Cheryl A; Bischof, Thomas S; Iafrati, Jillian; Fernandez-Bravo, Angel; Garfield, David J; Chamanzar, Maysamreza; Maharbiz, Michel M; Sohal, Vikaas S; Schuck, P James; Cohen, Bruce E; Chan, Emory M

    2016-09-27

    Near infrared (NIR) microscopy enables noninvasive imaging in tissue, particularly in the NIR-II spectral range (1000-1400 nm) where attenuation due to tissue scattering and absorption is minimized. Lanthanide-doped upconverting nanocrystals are promising deep-tissue imaging probes due to their photostable emission in the visible and NIR, but these materials are not efficiently excited at NIR-II wavelengths due to the dearth of lanthanide ground-state absorption transitions in this window. Here, we develop a class of lanthanide-doped imaging probes that harness an energy-looping mechanism that facilitates excitation at NIR-II wavelengths, such as 1064 nm, that are resonant with excited-state absorption transitions but not ground-state absorption. Using computational methods and combinatorial screening, we have identified Tm(3+)-doped NaYF4 nanoparticles as efficient looping systems that emit at 800 nm under continuous-wave excitation at 1064 nm. Using this benign excitation with standard confocal microscopy, energy-looping nanoparticles (ELNPs) are imaged in cultured mammalian cells and through brain tissue without autofluorescence. The 1 mm imaging depths and 2 μm feature sizes are comparable to those demonstrated by state-of-the-art multiphoton techniques, illustrating that ELNPs are a promising class of NIR probes for high-fidelity visualization in cells and tissue.

  18. ENHANCED ABSORPTION OF MILLIMETER WAVE ENERGY IN MURINE SUBCUTANEOUS BLOOD VESSELS

    PubMed Central

    Alekseev, Stanislav I.; Ziskin, Marvin C.

    2011-01-01

    The aim of the present study was to determine millimeter wave (MMW) absorption by blood vessels traversing the subcutaneous fat layer of murine skin. Most calculations were performed using the finite-difference time-domain (FDTD) technique. We used two types of models: (1) a rectangular block of multilayer tissue with blood vessels traversing the fat layer and (2) cylindrical models with circular and elliptical cross sections simulating the real geometry of murine limbs. We found that the specific absorption rate (SAR) in blood vessels normally traversing the fat layer achieved its maximal value at the parallel orientation of the E-field to the vessel axis. At 42 GHz exposure, the maximal SAR in small blood vessels could be more than 30 times greater than that in the skin. The SAR increased with decreasing the blood vessel diameter and increasing the fat thickness. The SAR decreased with increasing the exposure frequency. When the cylindrical or elliptical models of murine limbs were exposed to plane MMW, the greatest absorption of MMW energy occurred in blood vessels located on the lateral areas of the limb model. At these areas the maximal SAR values were comparable with or were greater than the maximal SAR on the front surface of the skin. Enhanced absorption of MMW energy by blood vessels traversing the fat layer may play a primary role in initiating MMW effects on blood cells and vasodilatation of cutaneous blood vessels. PMID:21344460

  19. Enhanced absorption of millimeter wave energy in murine subcutaneous blood vessels.

    PubMed

    Alekseev, Stanislav I; Ziskin, Marvin C

    2011-09-01

    The aim of the present study was to determine millimeter wave (MMW) absorption by blood vessels traversing the subcutaneous fat layer of murine skin. Most calculations were performed using the finite-difference time-domain (FDTD) technique. We used two types of models: (1) a rectangular block of multilayer tissue with blood vessels traversing the fat layer and (2) cylindrical models with circular and elliptical cross-sections simulating the real geometry of murine limbs. We found that the specific absorption rate (SAR) in blood vessels normally traversing the fat layer achieved its maximal value at the parallel orientation of the E-field to the vessel axis. At 42 GHz exposure, the maximal SAR in small blood vessels could be more than 30 times greater than that in the skin. The SAR increased with decreasing the blood vessel diameter and increasing the fat thickness. The SAR decreased with increasing the exposure frequency. When the cylindrical or elliptical models of murine limbs were exposed to plane MMW, the greatest absorption of MMW energy occurred in blood vessels located on the lateral areas of the limb model. At these areas the maximal SAR values were comparable with or were greater than the maximal SAR on the front surface of the skin. Enhanced absorption of MMW energy by blood vessels traversing the fat layer may play a primary role in initiating MMW effects on blood cells and vasodilatation of cutaneous blood vessels.

  20. Near-coincident K-line and K-edge energies as ionization diagnostics for some high atomic number plasmas

    SciTech Connect

    Pereira, N. R.; Weber, B. V.; Phipps, D. G.; Schumer, J. W.; Seely, J. F.; Carroll, J. J.; Vanhoy, J. R.; Slabkowska, K.; Polasik, M.

    2012-10-15

    For some high atomic number atoms, the energy of the K-edge is tens of eVs higher than the K-line energy of another atom, so that a few eV increase in the line's energy results in a decreasing transmission of the x-ray through a filter of the matching material. The transmission of cold iridium's Asymptotically-Equal-To 63.287 keV K{alpha}{sub 2} line through a lutetium filter is 7% lower when emitted by ionized iridium, consistent with an energy increase of {Delta}{epsilon} Asymptotically-Equal-To 10{+-}1 eV associated with the ionization. Likewise, the transmission of the K{beta}{sub 1} line of ytterbium through a near-coincident K-edge filter changes depending on plasma parameters that should affect the ionization. Systematic exploration of filter-line pairs like these could become a unique tool for diagnostics of suitable high energy density plasmas.

  1. Fe-substituted indium thiospinels: New intermediate band semiconductors with better absorption of solar energy

    NASA Astrophysics Data System (ADS)

    Chen, Ping; Chen, Haijie; Qin, Mingsheng; Yang, Chongyin; Zhao, Wei; Liu, Yufeng; Zhang, Wenqing; Huang, Fuqiang

    2013-06-01

    The indium thiospinels In2S3 and MgIn2S4 are promising host for the intermediated band (IB) photovoltaic materials due to their ideal band gap value. Here, the optical properties and electronic structure of Fe-doped In2S3 and MgIn2S4 have been investigated. All the Fe-substituted semiconductors exhibit two additional absorption bands at about 0.7 and 1.25 eV, respectively. The results of first-principles calculations revealed that the Fe substituted at the octahedral In site would introduce a partially filled IB into the band gap. Thanks to the formation of IB, the Fe-substituted semiconductors have the ability to absorb the photons with energies below the band gap. With the wide-spectrum absorption of solar energy, these materials possess potential applications in photovoltaic domain.

  2. Efficient energy absorption of intense ps-laser pulse into nanowire target

    NASA Astrophysics Data System (ADS)

    Habara, H.; Honda, S.; Katayama, M.; Sakagami, H.; Nagai, K.; Tanaka, K. A.

    2016-06-01

    The interaction between ultra-intense laser light and vertically aligned carbon nanotubes is investigated to demonstrate efficient laser-energy absorption in the ps laser-pulse regime. Results indicate a clear enhancement of the energy conversion from laser to energetic electrons and a simultaneously small plasma expansion on the surface of the target. A two-dimensional plasma particle calculation exhibits a high absorption through laser propagation deep into the nanotube array, even for a dense array whose structure is much smaller than the laser wavelength. The propagation leads to the radial expansion of plasma perpendicular to the nanotubes rather than to the front side. These features may contribute to fast ignition in inertial confinement fusion and laser particle acceleration, both of which require high current and small surface plasma simultaneously.

  3. Dust energy balance study of two edge-on spiral galaxies in the Herschel-ATLAS survey

    NASA Astrophysics Data System (ADS)

    De Geyter, Gert; Baes, Maarten; De Looze, Ilse; Bendo, George J.; Bourne, Nathan; Camps, Peter; Cooray, Asantha; De Zotti, Gianfranco; Dunne, Loretta; Dye, Simon; Eales, Steve A.; Fritz, Jacopo; Furlanetto, Cristina; Gentile, Gianfranco; Hughes, Thomas M.; Ivison, Rob J.; Maddox, Steve J.; Michałowski, Michał J.; Smith, Matthew W. L.; Valiante, Elisabetta; Viaene, Sébastien

    2015-08-01

    Interstellar dust in galaxies can be traced either through its extinction effects on the star light or through its thermal emission at infrared wavelengths. Recent radiative transfer studies of several nearby edge-on galaxies have found an apparent inconsistency in the dust energy balance: the radiative transfer models that successfully explain the optical extinction underestimate the observed fluxes by an average factor of 3. We investigate the dust energy balance for IC 4225 and NGC 5166, two edge-on spiral galaxies observed by the Herschel Space Observatory in the frame of the H-ATLAS survey. We start from models which were constrained from optical data and extend them to construct the entire spectral energy distribution of our galaxies. These predicted values are subsequently compared to the observed far-infrared fluxes. We find that including a young stellar population in the modelling is necessary as it plays a non-negligible part in the heating of the dust grains. While the modelling approach for both galaxies is nearly identical, we find two very different results. As is often seen in other edge-on spiral galaxies, the far-infrared emission of our radiative transfer model of IC 4225 underestimates the observed fluxes by a factor of about 3. For NGC 5166 on the other hand, we find that both the predicted spectral energy distribution as well as the simulated images match the observations particularly well. We explore possible reasons for this difference and conclude that it is unlikely that one single mechanism is the cause of the dust energy balance problem in spiral galaxies. We discuss the different approaches that can be considered in order to get a conclusive answer on the origin this discrepancy.

  4. A high-resolution near-edge x-ray absorption fine structure investigation of the molecular orientation in the pentacene/poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) pentacene/system.

    PubMed

    Casu, M B; Cosseddu, P; Batchelor, D; Bonfiglio, A; Umbach, E

    2008-01-07

    We present x-ray photoemission spectroscopy and highly resolved near-edge x-ray absorption fine structure spectroscopy measurements taken on pentacene thin films of different thicknesses deposited on a spin coated poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) substrate. Thin films of pentacene were prepared by using organic molecular beam deposition in situ using strictly controlled evaporation conditions. Our investigations show that pentacene thin films on PEDOT:PSS are characterized by upright standing molecules. Due to the strong dichroic behavior, the calculated values of the molecular orientation give a clear indication not only of the real molecular arrangement in the films but also of a high orientational order. This high degree of molecular orientation order is a characteristic already of the first layer. The films show the tendency to grow on the PEDOT:PSS substrate following an island-fashion mode, with a relatively narrow intermixing zone at the interface between the pentacene and the polymer blend. The peculiarity of the growth of pentacene on PEDOT:PSS is due to the fact that the substrate does not offer any template for the nucleated films and thus exerts a lateral order toward the crystal structure arrangement. Under these conditions, the upright orientation of the molecules in the films minimizes the energy required for the system stability.

  5. Sweet-taste receptors, low-energy sweeteners, glucose absorption and insulin release.

    PubMed

    Renwick, Andrew G; Molinary, Samuel V

    2010-11-01

    The present review explores the interactions between sweeteners and enteroendocrine cells, and consequences for glucose absorption and insulin release. A combination of in vitro, in situ, molecular biology and clinical studies has formed the basis of our knowledge about the taste receptor proteins in the glucose-sensing enteroendocrine cells and the secretion of incretins by these cells. Low-energy (intense) sweeteners have been used as tools to define the role of intestinal sweet-taste receptors in glucose absorption. Recent studies using animal and human cell lines and knockout mice have shown that low-energy sweeteners can stimulate intestinal enteroendocrine cells to release glucagon-like peptide-1 and glucose-dependent insulinotropic peptide. These studies have given rise to major speculations that the ingestion of food and beverages containing low-energy sweeteners may act via these intestinal mechanisms to increase obesity and the metabolic syndrome due to a loss of equilibrium between taste receptor activation, nutrient assimilation and appetite. However, data from numerous publications on the effects of low-energy sweeteners on appetite, insulin and glucose levels, food intake and body weight have shown that there is no consistent evidence that low-energy sweeteners increase appetite or subsequent food intake, cause insulin release or affect blood pressure in normal subjects. Thus, the data from extensive in vivo studies in human subjects show that low-energy sweeteners do not have any of the adverse effects predicted by in vitro, in situ or knockout studies in animals.

  6. Electromagnetic radiation energy arrangement. [coatings for solar energy absorption and infrared reflection

    NASA Technical Reports Server (NTRS)

    Lipkis, R. R.; Vehrencamp, J. E. (Inventor)

    1965-01-01

    A solar energy collector and infrared energy reflector is described which comprises a vacuum deposited layer of aluminum of approximately 200 to 400 Angstroms thick on one side of a substrate. An adherent layer of titanium with a thickness of between 800 and 1000 Angstroms is vacuum deposited on the aluminum substrate and is substantially opaque to solar energy and substantially transparent to infrared energy.

  7. [The influence of posture on transmission and absorption of vibration energy in whole body vibration exercise].

    PubMed

    Berschin, G; Sommer, H-M

    2010-03-01

    Muscle exercise using whole body vibration platforms is well known as an alternative physical exercise in therapy as well as in high performance sports. Various studies could show an effectiveness in particular to improve maximal strength and springiness. Using these platforms there is no consideration to posture although the damage potential of vibration stress i. e. on intervertebral discs is well-known. Therefore the effect of posture on the transmission and absorption of vibration loads in bipedal standing was examined in a study with 20 sport students. They were exposed to a whole body vibration load in bipedal standing at a vibration frequency of 25 Hz. The transmission of energy was measured at the head in different postural positions. An average transmission of 9 % was measured in spontaneous bipedal standing. It significantly decreased with gradual changes of posture. After 6 weeks posture conditioning exercise this effect was significantly improved. In conclusion different posture in bipedal standing implies not only different energy absorption but also different effects on muscle performance which can explain the partly inconsistent results after vibration exercise. In addition whole body vibration exercise in a prone or sitting position may increase the risk of overload and should be avoided because of reduced energy absorption capacity.

  8. Dynamics of Edge Dislocations in a Low-Stability FCC-System Irradiated by High-Energy Particles

    NASA Astrophysics Data System (ADS)

    Starostenkov, M. D.; Potekaev, A. I.; Markidonov, A. V.; Kulagina, V. V.; Grinkevich, L. S.

    2017-01-01

    Using the method of molecular dynamics, the behavior of plastic deformation and defect structure selforganization are investigated in a low-stability condensed FCC-system irradiated with high-energy particles. An analysis of the dynamics of a single edge dislocation and elementary dislocation ensembles, subjected to the action of a post-cascade shock wave, demonstrates that as a result of this action the dislocations are displaced towards the wave source. As this goes on, the roles of both collective effects and external influences on the ensembles of complex interacting defects increase. In particular, the investigation performed in this work demonstrates that the post-cascade shock waves can give rise to migration of not only single edge dislocation but also elementary dislocation ensembles. It is demonstrated that the changes in the dislocation structure of the irradiated material result from the unloading waves following the post-cascade waves, rather than from the latter waves themselves.

  9. In-operando synchronous time-multiplexed O K-edge x-ray absorption spectromicroscopy of functioning tantalum oxide memristors

    SciTech Connect

    Kumar, Suhas; Graves, Catherine E.; Strachan, John Paul Williams, R. Stanley; Kilcoyne, A. L. David; Tyliszczak, Tolek; Nishi, Yoshio

    2015-07-21

    Memristors are receiving keen interest because of their potential varied applications and promising large-scale information storage capabilities. Tantalum oxide is a memristive material that has shown promise for high-performance nonvolatile computer memory. The microphysics has been elusive because of the small scale and subtle physical changes that accompany conductance switching. In this study, we probed the atomic composition, local chemistry, and electronic structure of functioning tantalum oxide memristors through spatially mapped O K-edge x-ray absorption. We developed a time-multiplexed spectromicroscopy technique to enhance the weak and possibly localized oxide modifications with spatial and spectral resolutions of <30 nm and 70 meV, respectively. During the initial stages of conductance switching of a micrometer sized crosspoint device, the spectral changes were uniform within the spatial resolution of our technique. When the device was further driven with millions of high voltage-pulse cycles, we observed lateral motion and separation of ∼100 nm-scale agglomerates of both oxygen interstitials and vacancies. We also demonstrate a unique capability of this technique by identifying the relaxation behavior in the material during electrical stimuli by identifying electric field driven changes with varying pulse widths. In addition, we show that changes to the material can be localized to a spatial region by modifying its topography or uniformity, as against spatially uniform changes observed here during memristive switching. The goal of this report is to introduce the capability of time-multiplexed x-ray spectromicroscopy in studying weak-signal transitions in inhomogeneous media through the example of the operation and temporal evolution of a memristor.

  10. Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy for mapping nano-scale distribution of organic carbon forms in soil: Application to black carbon particles

    NASA Astrophysics Data System (ADS)

    Lehmann, Johannes; Liang, Biqing; Solomon, Dawit; Lerotic, Mirna; LuizãO, Flavio; Kinyangi, James; SchäFer, Thorsten; Wirick, Sue; Jacobsen, Chris

    2005-03-01

    Small-scale heterogeneity of organic carbon (C) forms in soils is poorly quantified since appropriate analytical techniques were not available up to now. Specifically, tools for the identification of functional groups on the surface of micrometer-sized black C particles were not available up to now. Scanning Transmission X-ray Microscopy (STXM) using synchrotron radiation was used in conjunction with Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy to investigate nano-scale distribution (50-nm resolution) of C forms in black C particles and compared to synchrotron-based FTIR spectroscopy. A new embedding technique was developed that did not build on a C-based embedding medium and did not pose the risk of heat damage to the sample. Elemental sulfur (S) was melted to 220°C until it polymerized and quenched with liquid N2 to obtain a very viscous plastic S in which the black C could be embedded until it hardened to a noncrystalline state and was ultrasectioned. Principal component and cluster analysis followed by singular value decomposition was able to resolve distinct areas in a black carbon particle. The core of the studied biomass-derived black C particles was highly aromatic even after thousands of years of exposure in soil and resembled the spectral characteristics of fresh charcoal. Surrounding this core and on the surface of the black C particle, however, much larger proportions of carboxylic and phenolic C forms were identified that were spatially and structurally distinct from the core of the particle. Cluster analysis provided evidence for both oxidation of the black C particle itself as well as adsorption of non-black C. NEXAFS spectroscopy has great potential to allow new insight into black C properties with important implications for biogeochemical cycles such as mineralization of black C in soils and sediments, and adsorption of C, nutrients, and pollutants as well as transport in the geosphere, hydrosphere, and atmosphere.

  11. Cu K-edge X-ray Absorption Spectroscopy Reveals Differential Copper Coordimation Within Amyloid-beta Oligomers Compared to Amyloid-beta Monomers

    SciTech Connect

    J Shearer; P Callan; T Tran; V Szalai

    2011-12-31

    The fatal neurodegenerative disorder Alzheimer's disease (AD) has been linked to the formation of soluble neurotoxic oligomers of amyloid-{beta} (A{beta}) peptides. These peptides have high affinities for copper cations. Despite their potential importance in AD neurodegeneration few studies have focused on probing the Cu{sup 2+/1+} coordination environment within A{beta} oligomers. Herein we present a Cu K-edge X-ray absorption spectroscopic study probing the copper-coordination environment within oligomers of A{beta}(42) (sequence: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA). We find that the Cu{sup 2+} cation is contained within a square planar mixed N/O ligand environment within A{beta}(42) oligomers, which is similar to the copper coordination environment of the monomeric forms of {l_brace}Cu{sup II}A{beta}(40){r_brace} and {l_brace}Cu{sup II}A{beta}(16){r_brace}. Reduction of the Cu{sup 2+} cation within the A{beta}(42) oligomers to Cu{sup 1+} yields a highly dioxygen sensitive copper-species that contains Cu{sup 1+} in a tetrahedral coordination geometry. This can be contrasted with monomers of {l_brace}Cu{sup I}A{beta}(40){r_brace} and {l_brace}Cu{sup I}A{beta}(16){r_brace}, which contain copper in a dioxygen inert linear bis-histidine ligand environment [Shearer and Szalai, J. Am. Chem. Soc., 2008, 130, 17826]. The biological implications of these findings are discussed.

  12. Near-Edge X-ray Absorption Fine Structure Imaging of Spherical and Flat Counterfaces of Ultrananocrystalline Diamond Tribological Contacts: A Correlation of Surface Chemistry and Friction

    SciTech Connect

    A Konicek; C Jaye; M Hamilton; W Sawyer; D Fischer; R Carpick

    2011-12-31

    A recently installed synchrotron radiation near-edge X-ray absorption fine structure (NEXAFS) full field imaging electron spectrometer was used to spatially resolve the chemical changes of both counterfaces from an ultra-nanocrystalline diamond (UNCD) tribological contact. A silicon flat and Si{sub 3}N{sub 4} sphere were both coated with UNCD, and employed to form two wear tracks on the flat in a linear reciprocating tribometer. The first wear track was produced using a new, unconditioned sphere whose surface was thus conditioned during this first experiment. This led to faster run-in and lower friction when producing a second wear track using the conditioned sphere. The large depth of field of the magnetically guided NEXAFS imaging detector enabled rapid, large area spectromicroscopic imaging of both the spherical and flat surfaces. Laterally resolved NEXAFS data from the tribological contact area revealed that both substrates had an as-grown surface layer that contained a higher fraction of sp{sup 2}-bonded carbon and oxygen which was mechanically removed. Unlike the flat, the film on the sphere showed evidence of having graphitic character, both before and after sliding. These results show that the graphitic character of the sphere is not solely responsible for low friction and short run-in. Rather, conditioning the sphere, likely by removing asperities and passivating dangling bonds, leads to lower friction with less chemical modification of the substrate in subsequent tests. The new NEXAFS imaging spectroscopy detector enabled a more complete understanding of the tribological phenomena by imaging, for the first time, the surface chemistry of the spherical counterface which had been in continual contact during wear track formation.

  13. Energy to the Edge (E2E) U.S. Army Rapid Equipping Force

    DTIC Science & Technology

    2014-03-21

    pouch • (2) 62w Solar Panel (CIGS) • Optional accessories are selected in • • “Opportunity Charger ” allows power to be scavenged from multiple...generators. 2. Implement hybrid solutions that focus on the 3-10 kilowatt (kW) range. Hybrid Systems ( Solar /Wind/Batteries) are most effective at the “Edge...any other issues noted. From this assessment, the OE Advisor evaluated strategic, operational, and tactical deployment of both materiel and non

  14. Comparison of edge fluctuation measurements and energy and particle transport for I-mode plasmas on Alcator C-Mod

    NASA Astrophysics Data System (ADS)

    Dominguez, A.; Marmar, E. S.; Terry, J. L.; Hughes, J. W.; Cziegler, I.; Ennever, P.; Golfinopoulos, T.; Hubbard, A. E.; Labombard, B.; Lipschultz, B.; Porkolab, M.; White, A. E.; Whyte, D. G.

    2011-10-01

    The I-mode regime features high energy confinement and low particle confinement, making it of interest both as a potential reactor regime as well as a physics case study for particle and energy channel separation. It has been observed that the I-mode is accompanied by two significant changes in edge fluctuations: The presence of a weakly coherent mode (WCM) at ~250 kHz and the suppression of broadband fluctuations at ~50-150 kHz during L-mode to I-mode transitions. Recently, experiments have been conducted which make use of D α emission measurements close to the last closed flux surface (LCFS) in order to estimate the ionization source profile and, consequently, the particle transport across the LCFS. In addition, estimates of the energy transport across the LCFS are acquired using the TRANSP code. Results and analysis will be presented studying the features of the edge fluctuations and their connection to the energy and particle transport across the LCFS. Supported by USDoE award DE-FC02-99ER54512.

  15. Simulation studies for operating electron beam ion trap at very low energy for disentangling edge plasma spectra

    SciTech Connect

    Jin Xuelong; Fei Zejie; Xiao Jun; Lu Di; Hutton, Roger; Zou Yaming

    2012-07-15

    Electron beam ion traps (EBITs) are very useful tools for disentanglement studies of atomic processes in plasmas. In order to assist studies on edge plasma spectroscopic diagnostics, a very low energy EBIT, SH-PermEBIT, has been set up at the Shanghai EBIT lab. In this work, simulation studies for factors which hinder an EBIT to operate at very low electron energies were made based on the Tricomp (Field Precision) codes. Longitudinal, transversal, and total kinetic energy distributions were analyzed for all the electron trajectories. Influences from the electron current and electron energy on the energy depression caused by the space charge are discussed. The simulation results show that although the energy depression is most serious along the center of the electron beam, the electrons in the outer part of the beam are more likely to be lost when an EBIT is running at very low energy. Using the simulation results to guide us, we successfully managed to reach the minimum electron beam energy of 60 eV with a beam transmission above 57% for the SH-PermEBIT. Ar and W spectra were measured from the SH-PermEBIT at the apparent electron beam energies (read from the voltage difference between the electron gun cathode and the central drift tube) of 60 eV and 1200 eV, respectively. The spectra are shown in this paper.

  16. High energy neutrino absorption and its effects on stars in close X-ray binaries

    NASA Technical Reports Server (NTRS)

    Gaisser, T. K.; Stecker, F. W.

    1986-01-01

    The physics and astrophysics of high energy neutrino production and interactions in close X-ray binary systems are studied. These studies were stimulated by recent observations of ultrahigh energy gamma-rays and possibly other ultrahigh energy particles coming from the directions of Cygnus X-3 and other binary systems and possessing the periodicity characteristics of these systems. Systems in which a compact object, such as a neutron star, is a strong source of high energy particles which, in turn, produce photons, neutronos and other secondary particles by interactions in the atmosphere of the companion star were considered. The highest energy neutrinos are absorbed deep in the companion and the associated energy deposition may be large enough to effect its structure or lead to its ultimate disruption. This neutrino heating was evaluated, starting with a detailed numerical calculation of the hadronic cascade induced in the atmosphere of the companion star. For some theoretical models, the resulting energy deposition from neutrino absorption may be so great as to disrupt the companion star over an astronomically small timescale of the order of 10,000 years. Even if the energy deposition is smaller, it may still be high enough to alter the system substantially, perhaps leading to quenching of high energy signals from the source. Given the cosmic ray luminosities required to produce the observed gamma rays from cygnus X-3 and LMX X-4, such a situation may occur in these sources.

  17. Vanadium K-edge X-ray-absorption spectroscopy of the functioning and thionine-oxidized forms of the VFe-protein of the vanadium nitrogenase from Azotobacter chroococcum.

    PubMed Central

    Arber, J M; Dobson, B R; Eady, R R; Hasnain, S S; Garner, C D; Matsushita, T; Nomura, M; Smith, B E

    1989-01-01

    Vanadium K-edge X-ray-absorption spectra were collected for samples of thionine-oxidized, super-reduced (during enzyme turnover) and dithionite-reduced VFe-protein of the vanadium nitrogenase of Azotobacter chroococcum (Acl*). Both the e.x.a.f.s and the x.a.n.e.s. (X-ray-absorption near-edge structure) are consistent with the vanadium being present as part of a VFeS cluster; the environment of the vanadium is not changed significantly in different oxidation states of the protein. The vanadium atom is bound to three oxygen (or nitrogen), three sulphur and three iron atoms at 0.215(3), 0.231(3) and 0.275(3) nm respectively. PMID:2730564

  18. Multi-energy soft-x-ray technique for impurity transport measurements in the fusion plasma edge

    NASA Astrophysics Data System (ADS)

    Clayton, D. J.; Tritz, K.; Stutman, D.; Finkenthal, M.; Kaye, S. M.; Kumar, D.; LeBlanc, B. P.; Paul, S.; Sabbagh, S. A.

    2012-10-01

    A new diagnostic technique was developed to produce high-resolution impurity transport measurements of the steep-gradient edge of fusion plasmas. Perturbative impurity transport measurements were performed for the first time in the NSTX plasma edge (r/a ˜ 0.6 to the SOL) with short neon gas puffs, and the resulting line and continuum emission was measured with the new edge multi-energy soft-x-ray (ME-SXR) diagnostic. Neon transport is modeled with the radial impurity transport code STRAHL and the resulting x-ray emission is computed using the ADAS atomic database. The radial transport coefficient profiles D(r) and v(r), and the particle flux from the gas puff Φ(t), are the free parameters in this model and are varied to find the best fit to experimental x-ray emissivity measurements, with bolometry used to constrain the impurity source. Initial experiments were successful and results were consistent with previous measurements of core impurity transport and neoclassical transport calculations. New diagnostic tools will be implemented on NSTX-U to further improve these transport measurements.

  19. Electron energy loss spectroscopy of the L2,3 edge of phosphorus skutterudites and electronic structure calculations

    NASA Astrophysics Data System (ADS)

    Sæterli, Ragnhild; Flage-Larsen, Espen; Prytz, Øystein; Taftø, Johan; Marthinsen, Knut; Holmestad, Randi

    2009-08-01

    In this study we report the results of experiments and theoretical calculations on the phosphorus L2,3 edges of the skutterudites CoP3 , LaFe4P12 , NiP3 , RhP3 , and IrP3 . Phosphorus s and d density of states above the Fermi level was studied by transmission electron energy loss spectroscopy while theoretical calculations were performed using both a real-space multiple-scattering procedure and density-functional theory. Generally, there are good agreements between both types of calculations and the experimental results. The near-edge structure of all the examined compounds shows the same overall features, including the metallic NiP3 and the metallic filled skutterudite LaFeP12 , and is well explained by comparison to phosphorus density of states. We also discuss the similarities to previously reported results on SiL2,3 edges and interpret the differences of the various skutterudites in terms of the electronegativities of the involved atom species.

  20. A method for high-energy, low-dose mammography using edge illumination x-ray phase-contrast imaging

    NASA Astrophysics Data System (ADS)

    Diemoz, Paul C.; Bravin, Alberto; Sztrókay-Gaul, Anikó; Ruat, Marie; Grandl, Susanne; Mayr, Doris; Auweter, Sigrid; Mittone, Alberto; Brun, Emmanuel; Ponchut, Cyril; Reiser, Maximilian F.; Coan, Paola; Olivo, Alessandro

    2016-12-01

    Since the breast is one of the most radiosensitive organs, mammography is arguably the area where lowering radiation dose is of the uttermost importance. Phase-based x-ray imaging methods can provide opportunities in this sense, since they do not require x-rays to be stopped in tissue for image contrast to be generated. Therefore, x-ray energy can be considerably increased compared to those usually exploited by conventional mammography. In this article we show how a novel, optimized approach can lead to considerable dose reductions. This was achieved by matching the edge-illumination phase method, which reaches very high angular sensitivity also at high x-ray energies, to an appropriate image processing algorithm and to a virtually noise-free detection technology capable of reaching almost 100% efficiency at the same energies. Importantly, while proof-of-concept was obtained at a synchrotron, the method has potential for a translation to conventional sources.

  1. Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling

    SciTech Connect

    Xu, X. Q.; Ma, J. F.; Li, G. Q.

    2014-12-15

    The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode (ELM) crashes and the consistent collisionality scaling of ELM energy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELM energy losses vs collisionality via a density scan. Linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 < n < 5), therefore the width of the growth rate spectrum γ(n) becomes narrower and the peak growth shifts to lower n. Nonlinear BOUT++ simulations show a two-stage process of ELM crash evolution of (i) initial bursts of pressure blob and void creation and (ii) inward void propagation. The inward void propagation stirs the top of pedestal plasma and yields an increasing ELM size with decreasing collisionality after a series of micro-bursts. The pedestal plasma density plays a major role in determining the ELM energy loss through its effect on the edge bootstrap current and ion diamagnetic stabilization. The critical trend emerges as a transition (1) linearly from ballooning-dominated states at high collisionality to peeling-dominated states at low collisionality with decreasing density and (2) nonlinearly from turbulence spreading dynamics at high collisionality into avalanche-like dynamics at low collisionality.

  2. Strain energy release rate as a function of temperature and preloading history utilizing the edge delamination fatique test method

    NASA Technical Reports Server (NTRS)

    Zimmerman, Richard S.; Adams, Donald F.

    1989-01-01

    Static laminate and tension-tension fatigue tests of IM7/8551-7 composite materials was performed. The Edge Delamination Test (EDT) was utilized to evaluate the temperature and preloading history effect on the critical strain energy release rate. Static and fatigue testing was performed at room temperature and 180 F (82 C). Three preloading schemes were used to precondition fatigue test specimens prior to performing the normal tension-tension fatigue EDT testing. Computer software was written to perform all fatigue testing while monitoring the dynamic modulus to detect the onset of delamination and record the test information for later retrieval and reduction.

  3. Short Pulse Laser Absorption and Energy Partition at Relativistic Laser Intensities

    SciTech Connect

    Shepherd, R; Chen, H; Ping, Y; Dyer, G; Wilks, S; Chung, H; Kemp, A; Hanson, S; Widmann, K; Fournier, K; Faenov, A; Pikuz, T; Niles, A; Beiersdorfer, P

    2007-02-27

    We have performed experiments at the COMET and Calisto short pulse laser facilities to make the first comprehensive measurements of the laser absorption and energy partition in solid targets heated with an ultrashort laser pulse focused to relativistic laser intensities (>10 10{sup 17} W/cm{sup 2}). The measurements show an exceedingly high absorption for P polarized laser-target interactions above 10{sup 19} W/cm{sup 2}. Additionally, the hot electron population is observed to markedly increase at the same intensity range. An investigation of the relaxation process was initiated u using time sing time-resolved K{sub {alpha}} spectroscopy. Measurements of the time time-resolved K{sub {alpha}} radiation suggest a 10-20 ps relativistic electron relaxation time. However modeling difficulties of these data are apparent and a more detailed investigation on this subject matter is warranted.

  4. Comparison of quantitative k-edge empirical estimators using an energy-resolved photon-counting detector

    NASA Astrophysics Data System (ADS)

    Zimmerman, Kevin C.; Gilat Schmidt, Taly

    2016-03-01

    Using an energy-resolving photon counting detector, the amount of k-edge material in the x-ray path can be estimated using a process known as material decomposition. However, non-ideal effects within the detector make it difficult to accurately perform this decomposition. This work evaluated the k-edge material decomposition accuracy of two empirical estimators. A neural network estimator and a linearized maximum likelihood estimator with error look-up tables (A-table method) were evaluated through simulations and experiments. Each estimator was trained on system-specific calibration data rather than specific modeling of non-ideal detector effects or the x-ray source spectrum. Projections through a step-wedge calibration phantom consisting of different path lengths through PMMA, aluminum, and a k-edge material was used to train the estimators. The estimators were tested by decomposing data acquired through different path lengths of the basis materials. The estimators had similar performance in the chest phantom simulations with gadolinium. They estimated four of the five densities of gadolinium with less than 2mg/mL bias. The neural networks estimates demonstrated lower bias but higher variance than the A-table estimates in the iodine contrast agent simulations. The neural networks had an experimental variance lower than the CRLB indicating it is a biased estimator. In the experimental study, the k-edge material contribution was estimated with less than 14% bias for the neural network estimator and less than 41% bias for the A-table method.

  5. Edge energy transport barrier and turbulence in the I-mode regime on Alcator C-Moda)

    NASA Astrophysics Data System (ADS)

    Hubbard, A. E.; Whyte, D. G.; Churchill, R. M.; Cziegler, I.; Dominguez, A.; Golfinopoulos, T.; Hughes, J. W.; Rice, J. E.; Bespamyatnov, I.; Greenwald, M. J.; Howard, N.; Lipschultz, B.; Marmar, E. S.; Reinke, M. L.; Rowan, W. L.; Terry, J. L.

    2011-05-01

    We report extended studies of the I-mode regime [Whyte et al., Nucl. Fusion 50, 105005 (2010)] obtained in the Alcator C-Mod tokamak [Marmar et al., Fusion Sci. Technol. 51(3), 3261 (2007)]. This regime, usually accessed with unfavorable ion B × ∇B drift, features an edge thermal transport barrier without a strong particle transport barrier. Steady I-modes have now been obtained with favorable B × ∇B drift, by using specific plasma shapes, as well as with unfavorable drift over a wider range of shapes and plasma parameters. With favorable drift, power thresholds are close to the standard scaling for L-H transitions, while with unfavorable drift they are ˜ 1.5-3 times higher, increasing with Ip. Global energy confinement in both drift configurations is comparable to H-mode scalings, while density profiles and impurity confinement are close to those in L-mode. Transport analysis of the edge region shows a decrease in edge χeff, by typically a factor of 3, between L- and I-mode. The decrease correlates with a drop in mid-frequency fluctuations (f ˜ 50-150 kHz) observed on both density and magnetics diagnostics. Edge fluctuations at higher frequencies often increase above L-mode levels, peaking at f ˜ 250 kHz. This weakly coherent mode is clearest and has narrowest width (Δf/f ˜ 0.45) at low q95 and high Tped, up to 1 keV. The Er well in I-mode is intermediate between L- and H-mode and is dominated by the diamagnetic contribution in the impurity radial force balance, without the Vpol shear typical of H-modes.

  6. Origin of absorption changes associated with photoprotective energy dissipation in the absence of zeaxanthin.

    PubMed

    Ilioaia, Cristian; Johnson, Matthew P; Duffy, Christopher D P; Pascal, Andrew A; van Grondelle, Rienk; Robert, Bruno; Ruban, Alexander V

    2011-01-07

    To prevent photo-oxidative damage to the photosynthetic membrane in strong light, plants dissipate excess absorbed light energy as heat in a mechanism known as non-photochemical quenching (NPQ). NPQ is triggered by the trans-membrane proton gradient (ΔpH), which causes the protonation of the photosystem II light-harvesting antenna (LHCII) and the PsbS protein, as well as the de-epoxidation of the xanthophyll violaxanthin to zeaxanthin. The combination of these factors brings about formation of dissipative pigment interactions that quench the excess energy. The formation of NPQ is associated with certain absorption changes that have been suggested to reflect a conformational change in LHCII brought about by its protonation. The light-minus-dark recovery absorption difference spectrum is characterized by a series of positive and negative bands, the best known of which is ΔA(535). Light-minus-dark recovery resonance Raman difference spectra performed at the wavelength of the absorption change of interest allows identification of the pigment responsible from its unique vibrational signature. Using this technique, the origin of ΔA(535) was previously shown to be a subpopulation of red-shifted zeaxanthin molecules. In the absence of zeaxanthin (and antheraxanthin), a proportion of NPQ remains, and the ΔA(535) change is blue-shifted to 525 nm (ΔA(525)). Using resonance Raman spectroscopy, it is shown that the ΔA(525) absorption change in Arabidopsis leaves lacking zeaxanthin belongs to a red-shifted subpopulation of violaxanthin molecules formed during NPQ. The presence of the same ΔA(535) and ΔA(525) Raman signatures in vitro in aggregated LHCII, containing zeaxanthin and violaxanthin, respectively, leads to a new proposal for the origin of the xanthophyll red shifts associated with NPQ.

  7. Dispersion corrections of the copper K edge measured by Fresnel diffraction.

    PubMed

    Lee, Wah-Keat; Cloetens, Peter; Schlenker, Michel

    2004-01-01

    Dispersion corrections to the atomic scattering factors for the copper K edge have been measured by a new technique, Fresnel diffraction. Fresnel diffraction fringes were measured at several sample-detector distances as a function of energy across the copper K-absorption edge. The dispersion corrections were obtained from optimizing a least-squares fit of Fresnel fringe simulations to the measured data.

  8. Acid-site characterization of water-oxidized alumina films by near-edge x-ray absorption and soft x-ray photoemission

    SciTech Connect

    O`Hagan, P.J.; Merrill, R.P.; Rhodin, T.N.; Woronick, S.W.; Shinn, N.D.; Woolery, G.L.; Chester, A.W.

    1994-12-01

    Hydroxylated alumina films have been synthesized by water oxidation of single crystal Al(110) surfaces. Thermal dehydroxylation results in anion vacancies which produce an Al(3s) defect state 3.5 eV below the conduction band edge. A maximum in the defect-DOS occurs for oxides heated to 350 to 400C, which is where the materials exhibit maximum Lewis acidity with respect to C{sub 2}H{sub 4}. Adsorbed C{sub 2}H{sub 4} produces thermally active C{sub 2} species which interact covalently with the defect-DOS and nonbonding O(2p) from the top of the valence band. C(1s) binding energies suggest significant charge transfer which is consistent with a carbenium ion. Ni evaporated onto the surface, however, transfers charge directly to Al species and does not interact with O atoms at the defect site. The defect-DOS is regenerated when the C{sub 2} species decomposes or when Ni migrates thermally through the oxide layer.

  9. Sulfur K-edge X-ray absorption spectroscopy and density functional theory calculations on superoxide reductase: role of the axial thiolate in reactivity.

    PubMed

    Dey, Abhishek; Jenney, Francis E; Adams, Michael W W; Johnson, Michael K; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I

    2007-10-17

    Superoxide reductase (SOR) is a non-heme iron enzyme that reduces superoxide to peroxide at a diffusion-controlled rate. Sulfur K-edge X-ray absorption spectroscopy (XAS) is used to investigate the ground-state electronic structure of the resting high-spin and CN- bound low-spin FeIII forms of the 1Fe SOR from Pyrococcus furiosus. A computational model with constrained imidazole rings (necessary for reproducing spin states), H-bonding interaction to the thiolate (necessary for reproducing Fe-S bond covalency of the high-spin and low-spin forms), and H-bonding to the exchangeable axial ligand (necessary to reproduce the ground state of the low-spin form) was developed and then used to investigate the enzymatic reaction mechanism. Reaction of the resting ferrous site with superoxide and protonation leading to a high-spin FeIII-OOH species and its subsequent protonation resulting in H2O2 release is calculated to be the most energetically favorable reaction pathway. Our results suggest that the thiolate acts as a covalent anionic ligand. Replacing the thiolate with a neutral noncovalent ligand makes protonation very endothermic and greatly raises the reduction potential. The covalent nature of the thiolate weakens the FeIII bond to the proximal oxygen of this hydroperoxo species, which raises its pKa by an additional 5 log units relative to the pKa of a primarily anionic ligand, facilitating its protonation. A comparison with cytochrome P450 indicates that the stronger equatorial ligand field from the porphyrin results in a low-spin FeIII-OOH species that would not be capable of efficient H2O2 release due to a spin-crossing barrier associated with formation of a high-spin 5C FeIII product. Additionally, the presence of the dianionic porphyrin pi ring in cytochrome P450 allows O-O heterolysis, forming an FeIV-oxo porphyrin radical species, which is calculated to be extremely unfavorable for the non-heme SOR ligand environment. Finally, the 5C FeIII site that results

  10. Infrared and X-ray Absorption Near Edge Structure Spectroscopy Analyses of the Titan Haze Simulation (THS) Aerosols Produced at Low Temperature (200 K)

    NASA Astrophysics Data System (ADS)

    Sciamma-O'Brien, Ella; Salama, Farid

    2016-10-01

    We present our latest results on the Titan Haze Simulation (THS) experiment developed on the COSmIC simulation chamber at NASA Ames. In Titan's atmosphere, a complex organic chemistry induced by UV radiation and electron bombardment occurs between N2 and CH4 and leads to the production of larger molecules and solid aerosols. In the THS, Titan's chemistry is simulated by pulsed plasma in the stream of a supersonic expansion, at Titan-like temperature (200 K). The residence time of the gas in the pulsed plasma discharge is ~3 µs, hence the chemistry is truncated allowing us to probe the first and intermediate steps of the chemistry, by adding heavier precursors into the initial N2-CH4 gas mixture. Experiments have been performed in different gas mixtures from the simpler N2-CH4 (98:2 and 95:5), to more complex mixtures: N2-CH4-C2H2 (91:5:4 and 94.5:5:0.5), N2-CH4-C6H6 (90:5:5) and N2-CH4-C2H2-C6H6 (86:5:4:5). Both the gas and solid phases have been analyzed using a combination of in situ and ex situ diagnostics.A recent mass spectrometry analysis of the gas phase demonstrated that the THS is a unique tool to monitor the different steps of the N2-CH4 chemistry [1]. The results of the solid phase study are consistent with the chemical growth evolution observed in the gas phase. The solid phase products are in the form of grains produced in volume and not from interaction on the substrate's surface. Scanning Electron Microscopy images have shown that more complex mixtures produce larger aggregates (100-500 nm in N2-CH4, up to 5 µm in N2-CH4-C2H2-C6H6). Moreover, the morphology of the grains seems to depend on the precursors, a finding that could have an impact on Titan haze microphysical models. We will present the latest results of the infrared and x-ray absorption near edge structure spectroscopic measurements that have been performed on all four mixtures. These results provide information on the nature of the different functional groups present in our samples as

  11. Characterization of Functionalized Self-Assembled Monolayers and Surface-Attached Interlocking Molecules Using Near-Edge X-ray Absorption Fine Structure Spectroscopy

    SciTech Connect

    Willey, Trevor M.

    2004-04-01

    Quantitative knowledge of the fundamental structure and substrate binding, as well as the direct measurement of conformational changes, are essential to the development of self-assembled monolayers (SAMs) and surface-attached interlocking molecules, catenanes and rotaxanes. These monolayers are vital to development of nano-mechanical, molecular electronic, and biological/chemical sensor applications. This dissertation investigates properties of functionalized SAMs in sulfur-gold based adsorbed molecular monolayers using quantitative spectroscopic techniques including near-edge x-ray absorption fine structure spectroscopy (NEXAFS) and x-ray photoelectron spectroscopy (XPS). The stability of the gold-thiolate interface is addressed. A simple model SAM consisting of dodecanethiol adsorbed on Au(111) degrades significantly in less than 24 hours under ambient laboratory air. S 2p and O 1s XPS show the gold-bound thiolates oxidize to sulfinates and sulfonates. A reduction of organic material on the surface and a decrease in order are observed as the layer degrades. The effect of the carboxyl vs. carboxylate functionalization on SAM structure is investigated. Carboxyl-terminated layers consisting of long alkyl-chain thiols vs. thioctic acid with short, sterically separated, alkyl groups are compared and contrasted. NEXAFS shows a conformational change, or chemical switchability, with carboxyl groups tilted over and carboxylate endgroups more upright. Surface-attached loops and simple surface-attached rotaxanes are quantitatively characterized, and preparation conditions that lead to desired films are outlined. A dithiol is often insufficient to form a molecular species bound at each end to the substrate, while a structurally related disulfide-containing polymer yields surface-attached loops. Similarly, spectroscopic techniques show the successful production of a simple, surface-attached rotaxane that requires a ''molecular riveting'' step to hold the mechanically attached

  12. Studies on the Structural Transformation of Pt Clusters with Adsorbed Hydrogen on α-Al2O3(0001) Using Multiple Scattering Approach to Pt L3-edge Polarized X-Ray Absorption Near Edge Structure Spectra for the Pt Cluster

    NASA Astrophysics Data System (ADS)

    Ohtani, Kunihiro

    1998-03-01

    The X-ray absorption near edge structure (XANES) or the Extended X-ray absorption fine structure (EXAFS) study with polarization dependence is useful for determining the structures of the metal clusters. We have calculated Pt L3-edge XANES spectra for various structures of Pt clusters with adsorbed hydrogen, such as the one-layer-thick raft, and the hemispherical and spherical structures on α-Al2O3(0001), using the full multiple scattering approach. Comparison of the calculated results with the experimental results have yielded important information. With an increase in the spherically symmetric character of Pt clusters, the influence of Pt-support interaction on the XANES spectra decreases, that is, the hydrogen-Pt interaction plays a dominant role in such cases. We expect that Pt clusters with the one-layer-thick raft, or hemispherical structures are on the top site of surface oxygen atoms.

  13. Edge-localized-mode--induced transport of impurity density, energy, and momentum.

    PubMed

    Wade, M R; Burrell, K H; Leonard, A W; Osborne, T H; Snyder, P B

    2005-06-10

    High temporal and spatial resolution measurements of impurity dynamics associated with an edge-localized mode (ELM) indicate that the ELM perturbation consists of two distinct parts: a rapid (< 300 micros) expulsion of impurity density at the time of the instability followed by a slower time scale (< 1 ms) decrease in the ion temperature. While the density perturbation remains nearly constant over a wide range of plasma collisionality, the temperature perturbation decreases as the collisionality increases. Analysis of the radial electric field E(r) evolution indicates that the E(r) well normally present in H-mode plasmas is modified strongly by the ELM and that the size of the temperature perturbation is correlated with the associated change in the E x B shear.

  14. Theoretical Modeling of Low Energy Electronic Absorption Bands in Reduced Cobaloximes

    PubMed Central

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

    2015-01-01

    The reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task. PMID:25113847

  15. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.

    PubMed

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L; Gray, Harry B; Fujita, Etsuko; Muckerman, James T; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M; Field, Martin J

    2014-10-06

    The reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we analyze the low-energy electronic absorption bands of two cobaloxime systems experimentally and use a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

  16. The Casimir energy in a dispersive and absorptive medium in the Fano diagonalization approach

    NASA Astrophysics Data System (ADS)

    Braun, M. A.

    2017-02-01

    We calculate the Casimir energy of the electromagnetic field in the one-dimensional space between two metallic plates filled with a dispersive and absorptive dielectric in the framework of a microscopic approach in which the medium is modeled by a set of oscillators with continuously distributed frequencies. We analyze the treatment of singular expressions used in other papers and show that with appropriate regularization and omission of certain infinite terms, the results coincide with those obtained in an approach without such singularities. We study the asymptotic behavior at large distances and conclude that it always corresponds to attraction, but the influence of the dielectric can lead to repulsion at finite distances.

  17. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes

    SciTech Connect

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; Gray, Harry B.; Fujita, Etsuko; Muckerman, James T.; Fontecave, Marc; Artero, Vincent; Arantes, Guilherme M.; Field, Martin J.

    2014-08-11

    Here, we report that the reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

  18. Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes

    DOE PAGES

    Bhattacharjee, Anirban; Chavarot-Kerlidou, Murielle; Dempsey, Jillian L.; ...

    2014-08-11

    Here, we report that the reduced Co(I) states of cobaloximes are powerful nucleophiles that play an important role in the hydrogen-evolving catalytic activity of these species. In this work we have analyzed the low energy electronic absorption bands of two cobaloxime systems experimentally and using a variety of density functional theory and molecular orbital ab initio quantum chemical approaches. Overall we find a reasonable qualitative understanding of the electronic excitation spectra of these compounds but show that obtaining quantitative results remains a challenging task.

  19. Power absorption by arrays of interacting vertical axisymmetric wave-energy devices

    SciTech Connect

    Mavrakos, S.A.; Kalofonos, A.

    1996-12-31

    The paper deals with the evaluation of the optimum wave-power absorption characteristics of arrays of interacting wave-energy devices. The hydrodynamic interference effects among the devices are exactly accounted for using a method that can solve the problem to any desired accuracy. The method is based on single body hydrodynamic characteristics that are properly combined through the physical idea of multiple scattering to account for interaction effects. Extensive numerical results for a variety of different array arrangements and individual device geometries are presented and comparisons are made to predictions based on approximate theories, the accuracy of which is critically assessed.

  20. Supporting Structure of the LSD Wave in an Energy Absorption Perspective

    SciTech Connect

    Fukui, Akihiro; Hatai, Keigo; Cho, Shinatora; Arakawa, Yoshihiro; Komurasaki, Kimiya

    2008-04-28

    In Repetitively Pulsed (RP) Laser Propulsion, laser energy irradiated to a vehicle is converted to blast wave enthalpy during the Laser Supported Detonation (LSD) regime. Based on the measured post-LSD electron number density profiles by two-wavelength Mach Zehnder interferometer in a line-focusing optics, electron temperature and absorption coefficient were estimated assuming Local Thermal Equilibrium. A 10J/pulse CO{sub 2} laser was used. As a result, laser absorption was found completed in the layer between the shock wave and the electron density peak. Although the LSD-termination timing was not clear from the shock-front/ionization-front separation in the shadowgraph images, there observed drastic changes in the absorption layer thickness from 0.2 mm to 0.5 mm and in the peak heating rate from 12-17x10{sup 13} kW/m{sup 3} to 5x10{sup 13} kW/m{sup 3} at the termination.

  1. Impact of inward turbulence spreading on energy loss of edge-localized modesa)

    SciTech Connect

    Ma, C. H.; Xu, X. Q.; Xi, P. W.; Xia, T. Y.; Snyder, P. B.; Kim, S. S.

    2015-05-18

    Nonlinear two-fluid and gyrofluid simulations show that an edge localized modes(ELM) crash has two phases: fast initial crash of ion temperature perturbation on the Alfvén time scale and slow turbulence spreading. The turbulencetransport phase is a slow encroachment of electron temperature perturbation due to the ELM event into pedestal region. Because of the inward turbulence spreading effect, the energy loss of an ELM decreases when density pedestal height increases. The Landau resonance yields the different cross phase-shift of ions and electrons. A 3 + 1 gyro-Landau-fluid model is implemented in BOUT++ framework. As a result, the gyrofluid simulations show that the kinetic effects have stabilizing effects on the ideal ballooning mode and the energy loss increases with the pedestal height.

  2. Edge effects on band gap energy in bilayer 2H-MoS2 under uniaxial strain

    NASA Astrophysics Data System (ADS)

    Dong, Liang; Wang, Jin; Namburu, Raju; O'Regan, Terrance P.; Dubey, Madan; Dongare, Avinash M.

    2015-06-01

    The potential of ultrathin MoS2 nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS2 film. In this study, a bilayer MoS2 supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS2 film under uniaxial mechanical deformations. The supercell contains an MoS2 bottom layer and a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS2 flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS2 films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.

  3. An instrumented pendulum system for measuring energy absorption during fracture insult to large animal joints in vivo.

    PubMed

    Diestelmeier, B W; Rudert, M J; Tochigi, Y; Baer, T E; Fredericks, D C; Brown, T D

    2014-06-01

    For systematic laboratory studies of bone fractures in general and intra-articular fractures in particular, it is often necessary to control for injury severity. Quantitatively, a parameter of primary interest in that regard is the energy absorbed during the injury event. For this purpose, a novel technique has been developed to measure energy absorption in experimental impaction. The specific application is for fracture insult to porcine hock (tibiotalar) joints in vivo, for which illustrative intra-operative data are reported. The instrumentation allowed for the measurement of the delivered kinetic energy and of the energy passed through the specimen during impaction. The energy absorbed by the specimen was calculated as the difference between those two values. A foam specimen validation study was first performed to compare the energy absorption measurements from the pendulum instrumentation versus the work of indentation performed by an MTS machine. Following validation, the pendulum apparatus was used to measure the energy absorbed during intra-articular fractures created in 14 minipig hock joints in vivo. The foam validation study showed close correspondence between the pendulum-measured energy absorption and MTS-performed work of indentation. In the survival animal series, the energy delivered ranged from 31.5 to 48.3 Js (41.3±4.0, mean±s.d.) and the proportion of energy absorbed to energy delivered ranged from 44.2% to 64.7% (53.6%±4.5%). The foam validation results support the reliability of the energy absorption measure provided by the instrumented pendulum system. Given that a very substantial proportion of delivered energy passed--unabsorbed--through the specimens, the energy absorption measure provided by this novel technique arguably provides better characterization of injury severity than is provided simply by energy delivery.

  4. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation.

    PubMed

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu

    2016-07-21

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation.

  5. Collisionless absorption, hot electron generation, and energy scaling in intense laser-target interaction

    SciTech Connect

    Liseykina, T.; Mulser, P.; Murakami, M.

    2015-03-15

    Among the various attempts to understand collisionless absorption of intense and superintense ultrashort laser pulses, a whole variety of models and hypotheses has been invented to describe the laser beam target interaction. In terms of basic physics, collisionless absorption is understood now as the interplay of the oscillating laser field with the space charge field produced by it in the plasma. A first approach to this idea is realized in Brunel's model the essence of which consists in the formation of an oscillating charge cloud in the vacuum in front of the target, therefore frequently addressed by the vague term “vacuum heating.” The investigation of statistical ensembles of orbits shows that the absorption process is localized at the ion-vacuum interface and in the skin layer: Single electrons enter into resonance with the laser field thereby undergoing a phase shift which causes orbit crossing and braking of Brunel's laminar flow. This anharmonic resonance acts like an attractor for the electrons and leads to the formation of a Maxwellian tail in the electron energy spectrum. Most remarkable results of our investigations are the Brunel like spectral hot electron distribution at the relativistic threshold, the minimum of absorption at Iλ{sup 2}≅(0.3−1.2)×10{sup 21} Wcm{sup −2}μm{sup 2} in the plasma target with the electron density of n{sub e}λ{sup 2}∼10{sup 23}cm{sup −3}μm{sup 2}, the drastic reduction of the number of hot electrons in this domain and their reappearance in the highly relativistic domain, and strong coupling, beyond expectation, of the fast electron jets with the return current through Cherenkov emission of plasmons. The hot electron energy scaling shows a strong dependence on intensity in the moderately relativistic domain Iλ{sup 2}≅(10{sup 18}−10{sup 20}) Wcm{sup −2}μm{sup 2}, a scaling in vague accordance with current published estimates in the range Iλ{sup 2}≅(0.14−3.5)×10{sup 21} Wcm{sup −2}

  6. Collisionless absorption, hot electron generation, and energy scaling in intense laser-target interaction

    NASA Astrophysics Data System (ADS)

    Liseykina, T.; Mulser, P.; Murakami, M.

    2015-03-01

    Among the various attempts to understand collisionless absorption of intense and superintense ultrashort laser pulses, a whole variety of models and hypotheses has been invented to describe the laser beam target interaction. In terms of basic physics, collisionless absorption is understood now as the interplay of the oscillating laser field with the space charge field produced by it in the plasma. A first approach to this idea is realized in Brunel's model the essence of which consists in the formation of an oscillating charge cloud in the vacuum in front of the target, therefore frequently addressed by the vague term "vacuum heating." The investigation of statistical ensembles of orbits shows that the absorption process is localized at the ion-vacuum interface and in the skin layer: Single electrons enter into resonance with the laser field thereby undergoing a phase shift which causes orbit crossing and braking of Brunel's laminar flow. This anharmonic resonance acts like an attractor for the electrons and leads to the formation of a Maxwellian tail in the electron energy spectrum. Most remarkable results of our investigations are the Brunel like spectral hot electron distribution at the relativistic threshold, the minimum of absorption at I λ 2 ≅ ( 0.3 - 1.2 ) × 10 21 Wcm - 2 μ m 2 in the plasma target with the electron density of n e λ 2 ˜ 10 23 cm - 3 μ m 2 , the drastic reduction of the number of hot electrons in this domain and their reappearance in the highly relativistic domain, and strong coupling, beyond expectation, of the fast electron jets with the return current through Cherenkov emission of plasmons. The hot electron energy scaling shows a strong dependence on intensity in the moderately relativistic domain I λ 2 ≅ ( 10 18 - 10 20 ) Wcm - 2 μ m 2 , a scaling in vague accordance with current published estimates in the range I λ 2 ≅ ( 0.14 - 3.5 ) × 10 21 Wcm - 2 μ m 2 , and again a distinct power increase beyond I = 3.5 × 10 21 Wcm

  7. Excited state absorption and energy transfer in Ho3+-doped indium fluoride glass

    NASA Astrophysics Data System (ADS)

    Gomes, Laercio; Fortin, Vincent; Bernier, Martin; Maes, Frédéric; Vallée, Réal; Poulain, Samuel; Poulain, Marcel; Jackson, Stuart D.

    2017-04-01

    This investigation examines in detail the rates of energy transfer relevant to the 5I5 → 5I6 transition (at 3930 nm) in Ho3+-doped InF3 glass as a function of the Ho3+ concentration. The decay times, branching ratios and rate parameters for energy transfer were measured in this investigation for Ho3+ (x)-doped InF3 glass with x = 2, 4 and 10 mol.% and they were used as the input parameters for a rate equation analysis. Excited state absorption (ESA) initiating from the lower laser level is included in the study. Numerical simulation of CW laser emission at 3.9 μm was performed using two pump wavelengths, one for upper laser level excitation (i.e., 5I8 → 5I5 = λP1) and the other for lower laser level de-excitation (i.e., 5I6 → 5S2 = λP2). The pump wavelength λP2 = 962 nm was chosen based on the measurements of ESA and the application of the McCumber method. Critically, the estimated ESA cross section at λP2 = 962 nm (σESA = 7.1 × 10-21 cm2) is approximately sixteen times larger than ground state (5I8) absorption cross section (σGSA = 4.3 × 10-22 cm2) and ESA does not overlap with any ground state absorption process. Our calculations suggest that even for high Ho3+ concentration in which cross relaxation has been shown in a previous study to quench the 5I5 level, ESA is nevertheless strong enough to allow a sufficient population inversion required for practical CW emission.

  8. Characteristics of Wood Sawdust and Chips as Energy Absorption Filling Mediums

    NASA Astrophysics Data System (ADS)

    Singace, Abduljalil Abdulla

    Wood sawdust and chips, as carpentry processes remains, are introduced as alternatives for filling mediums in energy mitigation systems. The natural, economical and environment friendly material, wood, is modeled and its interaction with the collapse of tubes, typical energy absorption elements, has been considered. Compression tests on wood sawdust were used to extract its mechanical properties and the results of which have been used in the validation of the analytical models. The collapse of PVC tubes, filled with wood sawdust of different grades and densifications, has been analyzed considering multi-lobe mode, concertina mode and mixed mode. In these models, the interaction of wood sawdust filler on the final mode of collapse of PVC tubes has been incorporated and the final values of the mean crushing load show favourable results.

  9. Integrated energy, economic, and environmental assessment for the optimal solar absorption cooling and heating system

    NASA Astrophysics Data System (ADS)

    Hang, Yin

    Buildings in the United States are responsible for 41% of the primary energy use and 30% of carbon dioxide emissions. Due to mounting concerns about climate change and resource depletion, meeting building heating and cooling demand with renewable energy has attracted increasing attention in the energy system design of green buildings. One of these approaches, the solar absorption cooling and heating (SACH) technology can be a key solution to addressing the energy and environmental challenges. SACH system is an integration of solar thermal heating system and solar thermal driven absorption cooling system. So far, SACH systems still remain at the demonstration and testing stage due to not only its high cost but also complicated system characteristics. This research aims to develop a methodology to evaluate the life cycle energy, economic and environmental performance of SACH systems by high-fidelity simulations validated by experimental data. The developed methodology can be used to assist the system design. In order to achieve this goal, the study includes four objectives as follows: * Objective 1: Develop the evaluation model for the SACH system. The model includes three aspects: energy, economy, and environment from a life cycle point of view. * Objective 2: Validate the energy system model by solar experiments performance data. * Objective 3: Develop a fast and effective multi-objective optimization methodology to find the optimal system configuration which achieves the maximum system benefits on energy, economy and environment. Statistic techniques are explored to reveal the relations between the system key parameters and the three evaluation targets. The Pareto front is generated by solving this multi-objective optimization problem. * Objective 4: Apply the developed assessment methodology to different building types and locations. Furthermore, this study considered the influence of the input uncertainties on the overall system performance. The sensitivity

  10. Analytic model of energy-absorption response functions in compound X-ray detector materials.

    PubMed

    Yun, Seungman; Kim, Ho Kyung; Youn, Hanbean; Tanguay, Jesse; Cunningham, Ian A

    2013-10-01

    The absorbed energy distribution (AED) in X-ray imaging detectors is an important factor that affects both energy resolution and image quality through the Swank factor and detective quantum efficiency. In the diagnostic energy range (20-140 keV), escape of characteristic photons following photoelectric absorption and Compton scatter photons are primary sources of absorbed-energy dispersion in X-ray detectors. In this paper, we describe the development of an analytic model of the AED in compound X-ray detector materials, based on the cascaded-systems approach, that includes the effects of escape and reabsorption of characteristic and Compton-scatter photons. We derive analytic expressions for both semi-infinite slab and pixel geometries and validate our approach by Monte Carlo simulations. The analytic model provides the energy-dependent X-ray response function of arbitrary compound materials without time-consuming Monte Carlo simulations. We believe this model will be useful for correcting spectral distortion artifacts commonly observed in photon-counting applications and optimal design and development of novel X-ray detectors.

  11. High-Absorption-Efficiency Superlattice Solar Cells by Excitons

    NASA Astrophysics Data System (ADS)

    Nishinaga, Jiro; Kawaharazuka, Atsushi; Onomitsu, Koji; Horikoshi, Yoshiji

    2013-11-01

    The effect of excitonic absorption on solar cell efficiency has been investigated using solar cells with AlGaAs/GaAs superlattice structures. Numerical calculations reveal that excitonic absorption considerably enhances the overall absorption of bulk GaAs. Excitonic absorption shows strong and sharp peaks at the absorption edge and in the energy region above the band gap. Absorption enhancement is also achieved in the AlGaAs/GaAs superlattice. The measured quantum efficiency spectra of the superlattice solar cells are quite similar to the calculated absorption spectra considering the excitonic effect. The superlattice solar cells are confirmed to have high absorption coefficient compared with the GaAs and AlGaAs bulk solar cells. These results suggest that the enhanced absorption by excitons can increase the quantum efficiency of solar cells. This effect is more prominent for the solar cells with small absorption layer thicknesses.

  12. CT dose equilibration and energy absorption in polyethylene cylinders with diameters from 6 to 55 cm

    SciTech Connect

    Li, Xinhua; Zhang, Da; Liu, Bob

    2015-06-15

    Purpose: ICRU Report No. 87 Committee and AAPM Task Group 200 designed a three-sectional polyethylene phantom of 30 cm in diameter and 60 cm in length for evaluating the midpoint dose D{sub L}(0) and its rise-to-the-equilibrium curve H(L) = D{sub L}(0)/D{sub eq} from computed tomography (CT) scanning, where D{sub eq} is the equilibrium dose. To aid the use of the phantom in radiation dose assessment and to gain an understanding of dose equilibration and energy absorption in polyethylene, the authors evaluated the short (20 cm) to long (60 cm) phantom dose ratio with a polyethylene diameter of 30 cm, assessed H(L) in polyethylene cylinders of 6–55 cm in diameters, and examined energy absorption in these cylinders. Methods: A GEANT4-based Monte Carlo program was used to simulate the single axial scans of polyethylene cylinders (diameters 6–55 cm and length 90 cm, as well as diameter 30 cm and lengths 20 and 60 cm) on a clinical CT scanner (Somatom Definition dual source CT, Siemens Healthcare). Axial dose distributions were computed on the phantom central and peripheral axes. An average dose over the central 23 or 100 mm region was evaluated for modeling dose measurement using a 0.6 cm{sup 3} thimble chamber or a 10 cm long pencil ion chamber, respectively. The short (20 cm) to long (90 cm) phantom dose ratios were calculated for the 30 cm diameter polyethylene phantoms scanned at four tube voltages (80–140 kV) and a range of beam apertures (1–25 cm). H(L) was evaluated using the dose integrals computed with the 90 cm long phantoms. The resultant H(L) data were subsequently used to compute the fraction of the total energy absorbed inside or outside the scan range (E{sub in}/E or E{sub out}/E) on the phantom central and peripheral axes, where E = LD{sub eq} was the total energy absorbed along the z axis. Results: The midpoint dose in the 60 cm long polyethylene phantom was equal to that in the 90 cm long polyethylene phantom. The short-to-long phantom dose

  13. Analysis Of Spectrally Selective Liquid Absorption Filters For Hybrid Solar Energy Conversion

    NASA Astrophysics Data System (ADS)

    Chendo, M. A. C.; Osborn, D. E.; Swenson, Rick

    1985-12-01

    Various techniques have been proposed to convert solar energy to both electric power and heat in hybrid systems. Many of these approaches are designed to utilize spectral selectivity to improve the overall conversion efficiency. Examples include spectrally selective beamsplitters and arrangements of long-wave or short-wave-pass glass filters that divide the spectrum so that photon energies are roughly matched to the energies corresponding to the solar-cell bandgaps or to efficient photothermal convertors. This paper describes the analysis of liquid optical filters that have high transmittance in the visible spectrum and high absorptance in the infrared. These qualities make it possible to capture that portion of the spectrum useful to a quantum convertor, such as a photovoltaic cell, while channeling the "excess heat" of the photons with energies below the bandgap to a thermal convertor, thereby enhancing the overall conversion efficiency of the system. The preliminary studies show that spectral responses of the tested solutions (salts in water) are primarily influenced by the cation component of the salt solution. By changing the solutions and concentrations, a variety of spectrally selective filters can be tailored to match system requirements.

  14. Free-energy predictions and absorption spectra calculations for supramolecular nanocarriers and their photoactive cargo.

    PubMed

    Pietropaolo, Adriana; Tang, Sicheng; Raymo, Françisco M

    2017-04-13

    We reconstructed the free-energy landscape for supramolecular nanoparticles of amphiphilic methacrylated-based co-polymers. Their self-assembly in aqueous solution and encapsulation of borondipyrromethene (BODIPY) derivatives were enforced through atomistic free-energy simulations. The BODIPY binding modes detected in each of the free-energy basins were validated through a comparison of theoretical absorption spectra, calculated at the TD-DFT level, to their experimental counterparts. The nanoparticle distribution is controlled within a thermodynamic regime, with free-energy barriers approaching 8 kcal mol(-1), enabling the existence of different-sized nanoparticles in aqueous solution at room temperature. Two types of supramolecular morphologies were identified. One is compact and spherical in shape and the other is large and donut-like, with the former more stable than the latter by 4 kcal mol(-1). The morphology of the supramolecular host affects the binding mode of the BODIPY guests. Stacked BODIPY aggregates are encapsulated in the spherical nanocarriers, whereas isolated chromophores associate with the donut-shaped assemblies.

  15. Electronic structure and optical properties of 2,5,8,11-tetra-tert-butylperylene polyhedral crystals from x-ray absorption near-edge structure and x-ray excited optical luminescence studies

    NASA Astrophysics Data System (ADS)

    Lv, Jingyu; Ko, Peter J. Y.; Zhang, Ying; Liu, Lijia; Zhang, Xiujuan; Zhang, Xiaohong; Sun, Xuhui; Sham, T. K.

    2011-06-01

    X-ray absorption near-edge structure (XANES) and x-ray excited optical luminescence (XEOL) have been used to study the optical properties of 2,5,8,11-tetra-tert-butylperylene (TBPe) polyhedral crystals with morphology varies from cube to rhombic dodecahedron. Benefit from the high resolution of synchrotron radiation spectroscopy, C 1s to π∗ and σ∗ transitions from different carbon sites in TBPe can be clearly distinguished in the carbon K-edge XANES. XEOL studies reveal that different crystals exhibit multiple emission bands with different branching ratio. It is also found that all the polyhedral crystals exhibit a weak luminescence in the near infrared, which is absent in the powder sample.

  16. Impact of inward turbulence spreading on energy loss of edge-localized modes

    NASA Astrophysics Data System (ADS)

    Ma, Chenhao

    2014-10-01

    BOUT++ six-field Landau-fluid simulations show that an ELM crash has two phases: fast initial crash of ion temperature profile on the order of Alfven time scale near the peak gradient region and slow electron inward turbulence spreading from the ELM crash event. Both of them contribute to the ELM energy loss. However, the conducted ELM energy loss dominates over the convected ELM energy loss, which remains almost constant after the initial crash. The total ELM energy loss is mainly determined by the MHD turbulence spreading when the pedestal temperature height is large. The inward front propagation of electron temperature perturbation spreads into the linearly stable zone, while the ion perturbation front has much less spreading. The electron temperature fluctuation peaks on the rational surfaces and the front jumps gradually inwards towards neighboring rational surfaces. The electron wave-particle resonances via Landau closure provide a relatively strong parallel damping effect on the electron temperature perturbation and induce a large cross-phase shift of about π / 2 angle between ExB velocity and the ion temperature, which yields almost no spreading for ion temperature and density fluctuation. When pedestal temperature height increases, the cross-phase shift of electron decreases and is close to π / 4 angle which yields a large turbulence spreading and generates the large electron conducted energy loss. The front propagation stops at the position where the radial turbulent correlation length is shorter than the magnetic surface spacing. The energy burst of an ELM is controlled by the magnetic shear profile, the characteristic front propagating velocity and the turbulence correlation time. The inward turbulence spreading is mainly driven by (1) a series of micro-crashes due to a localized steepening of profile and (2) the magnetic flutter. The impact of other kinetic effects, such as full FLR effect and toroidal resonance, will be presented via simulations of

  17. Bandgap and optical absorption edge of GaAs{sub 1−x}Bi{sub x} alloys with 0 < x < 17.8%

    SciTech Connect

    Masnadi-Shirazi, M.; Lewis, R. B.; Bahrami-Yekta, V.; Tiedje, T.; Chicoine, M.; Servati, P.

    2014-12-14

    The compositional dependence of the fundamental bandgap of pseudomorphic GaAs{sub 1−x}Bi{sub x} layers on GaAs substrates is studied at room temperature by optical transmission and photoluminescence spectroscopies. All GaAs{sub 1−x}Bi{sub x} films (0 ≤ x ≤ 17.8%) show direct optical bandgaps, which decrease with increasing Bi content, closely following density functional theory predictions. The smallest measured bandgap is 0.52 eV (∼2.4 μm) at 17.8% Bi. Extrapolating a fit to the data, the GaAs{sub 1−x}Bi{sub x} bandgap is predicted to reach 0 eV at 35% Bi. Below the GaAs{sub 1−x}Bi{sub x} bandgap, exponential absorption band tails are observed with Urbach energies 3–6 times larger than that of bulk GaAs. The Urbach parameter increases with Bi content up to 5.5% Bi, and remains constant at higher concentrations. The lattice constant and Bi content of GaAs{sub 1−x}Bi{sub x} layers (0 < x ≤ 19.4%) are studied using high resolution x-ray diffraction and Rutherford backscattering spectroscopy. The relaxed lattice constant of hypothetical zincblende GaBi is estimated to be 6.33 ± 0.05 Å, from extrapolation of the Rutherford backscattering spectrometry and x-ray diffraction data.

  18. Energy levels and far-infrared optical absorption of impurity doped semiconductor nanorings: Intense laser and electric fields effects

    NASA Astrophysics Data System (ADS)

    Barseghyan, M. G.

    2016-11-01

    The effects of electron-impurity interaction on energy levels and far-infrared absorption in semiconductor nanoring under the action of intense laser and lateral electric fields have been investigated. Numerical calculations are performed using exact diagonalization technique. It is found that the electron-impurity interaction and external fields change the energy spectrum dramatically, and also have significant influence on the absorption spectrum. Strong dependence on laser field intensity and electric field of lowest energy levels, also supported by the Coulomb interaction with impurity, is clearly revealed.

  19. Cost benefit analysis and energy savings of using compression and absorption chillers for air conditioners in hot and humid climates

    NASA Astrophysics Data System (ADS)

    Shekarchian, M.; Moghavvemi, M.; Motasemi, F.; Mahlia, T. M. I.

    2012-06-01

    The electricity consumption growth has increased steadily in the recent decade which is a great concern for the environment. Increasing the number of high-rise air-conditioned buildings and the rapid use of electrical appliances in residential and commercial sectors are two important factors for high electricity consumption. This paper investigates the annual energy required for cooling per unit area and the total energy cost per unit area for each type of air conditioning systems in hot and humid climates. The effects of changing the coefficient of performance (COP) of absorption chillers on cost saving was also investigated in this study. The results showed that using absorption chillers for cooling will increase the amount of energy consumption per unit area; however the energy cost per unit area will decrease. In addition this research indicates that for each 0.1 increment in COP of absorption chillers, there is about 500 USD/m2 saved cost.

  20. Recruiting at the Edge: Kinetic Energy Inhibits Anchovy Populations in the Western Mediterranean

    PubMed Central

    Ruiz, Javier; Macías, Diego; Rincón, Margarita M.; Pascual, Ananda; Catalán, Ignacio A.; Navarro, Gabriel

    2013-01-01

    The Strait of Gibraltar replenishes the Mediterranean with Atlantic waters through an intense eastward current known as the Atlantic Jet (AJ). The AJ fertilizes the southwestern Mediterranean and is considered to be the ultimate factor responsible for the comparatively high fish production of this region. Here, we perform an analysis of the available historical catches and catch per unit effort (CPUE), together with a long series of surface currents, kinetic energy and chlorophyll concentration. We show that the high kinetic energy of the AJ increases primary production but also negatively impacts the recruitment of anchovy. We contend that anchovy recruitment in the region is inhibited by the advection and dispersion of larvae and post-larvae during periods of strong advection by the AJ. The inhibitory impact of kinetic energy on anchovy landings is not a transient but rather a persistent state of the system. An exceptional combination of events creates an outbreak of this species in the Alboran Sea. These events depend on the Mediterranean-Atlantic exchange of water masses and, therefore, are highly sensitive to climate changes that are projected, though not always negatively, for fish landings. PMID:23451027

  1. The dependence of EM energy absorption upon human head modeling at 900 MHz

    SciTech Connect

    Hombach, V.; Kuehn, E.; Meier, K.; Burkhardt, M.; Kuster, N.

    1996-10-01

    In this paper the dependence of electromagnetic energy absorption at 900 MHz in the human head on its anatomy and its modeling are investigated for RF-sources operating in the very close proximity of the head. Different numerical head phantoms based on MRI scans of three different adults were used with voxel sizes down to 1 mm{sup 3}. Simulations of the absorption were performed by distinguishing the electrical properties of up to 13 tissue types. In addition simulations with modified electric parameters and reduced degrees of complexity were performed. Thus, the phantoms greatly differ from each other in terms of shape, size, and internal anatomy. The numerical results are compared with those of measurements in a multitissue phantom and two homogeneous phantoms of different shapes and sizes. The results demonstrate that size and shape are of minor importance. Although local SAR values depend significantly on local inhomogeneities and electric properties, the volume-averaged spatial peak SAR obtained with the homogeneous phantoms only slightly overestimates that of the worst-case exposure in the inhomogeneous phantoms.

  2. Energy-partition diagnostic for measuring time-resolved scattering and absorption in burst-mode laser ablation.

    PubMed

    Qian, Z; Schoenly, J E; Covarrubias, A; Lilge, L; Marjoribanks, R S

    2014-03-01

    We describe an energy-partition diagnostic based on integrating sphere principle for measuring absorption and scattering in plasma-mediated ablation by a high repetition-rate (133 MHz), pulsetrain-burst ultrafast-pulse laser. The system time-resolves the partition of elastically scattered laser light into specular reflection, diffuse reflection, and transmission, giving access to per-pulse absorption dynamics. Physical events such as optical breakdown and incubation effects in glass and aluminum are illustrated.

  3. The energy spectrum and the optical absorption spectrum of C{sub 60} fullerene within the Hubbard model

    SciTech Connect

    Silant’ev, A. V.

    2015-10-15

    Anticommutator Green’s functions and the energy spectrum of C{sub 60} fullerene are calculated in the approximation of static fluctuations within the Hubbard model. On the basis of this spectrum, an interpretation is proposed for the experimentally observed optical absorption bands of C{sub 60} fullerene. The parameters of C{sub 60} fullerene that characterize it within the Hubbard model are calculated by the optical absorption spectrum.

  4. Energy-partition diagnostic for measuring time-resolved scattering and absorption in burst-mode laser ablation

    NASA Astrophysics Data System (ADS)

    Qian, Z.; Schoenly, J. E.; Covarrubias, A.; Lilge, L.; Marjoribanks, R. S.

    2014-03-01

    We describe an energy-partition diagnostic based on integrating sphere principle for measuring absorption and scattering in plasma-mediated ablation by a high repetition-rate (133 MHz), pulsetrain-burst ultrafast-pulse laser. The system time-resolves the partition of elastically scattered laser light into specular reflection, diffuse reflection, and transmission, giving access to per-pulse absorption dynamics. Physical events such as optical breakdown and incubation effects in glass and aluminum are illustrated.

  5. Computational Plasma Physics at the Bleeding Edge: Simulating Kinetic Turbulence Dynamics in Fusion Energy Sciences

    NASA Astrophysics Data System (ADS)

    Tang, William

    2013-04-01

    Advanced computing is generally recognized to be an increasingly vital tool for accelerating progress in scientific research in the 21st Century. The imperative is to translate the combination of the rapid advances in super-computing power together with the emergence of effective new algorithms and computational methodologies to help enable corresponding increases in the physics fidelity and the performance of the scientific codes used to model complex physical systems. If properly validated against experimental measurements and verified with mathematical tests and computational benchmarks, these codes can provide more reliable predictive capability for the behavior of complex systems, including fusion energy relevant high temperature plasmas. The magnetic fusion energy research community has made excellent progress in developing advanced codes for which computer run-time and problem size scale very well with the number of processors on massively parallel supercomputers. A good example is the effective usage of the full power of modern leadership class computational platforms from the terascale to the petascale and beyond to produce nonlinear particle-in-cell simulations which have accelerated progress in understanding the nature of plasma turbulence in magnetically-confined high temperature plasmas. Illustrative results provide great encouragement for being able to include increasingly realistic dynamics in extreme-scale computing campaigns to enable predictive simulations with unprecedented physics fidelity. Some illustrative examples will be presented of the algorithmic progress from the magnetic fusion energy sciences area in dealing with low memory per core extreme scale computing challenges for the current top 3 supercomputers worldwide. These include advanced CPU systems (such as the IBM-Blue-Gene-Q system and the Fujitsu K Machine) as well as the GPU-CPU hybrid system (Titan).

  6. Alternative structure of TiO2 with higher energy valence band edge

    NASA Astrophysics Data System (ADS)

    Coh, Sinisa; Yu, Peter Y.; Aoki, Yuta; Saito, Susumu; Louie, Steven G.; Cohen, Marvin L.

    2017-02-01

    We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p -like valence band maximum than pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2.

  7. Effective Hamiltonians, prethermalization, and slow energy absorption in periodically driven many-body systems

    NASA Astrophysics Data System (ADS)

    Abanin, Dmitry A.; De Roeck, Wojciech; Ho, Wen Wei; Huveneers, François

    2017-01-01

    We establish some general dynamical properties of quantum many-body systems that are subject to a high-frequency periodic driving. We prove that such systems have a quasiconserved extensive quantity H*, which plays the role of an effective static Hamiltonian. The dynamics of the system (e.g., evolution of any local observable) is well approximated by the evolution with the Hamiltonian H* up to time τ*, which is exponentially large in the driving frequency. We further show that the energy absorption rate is exponentially small in the driving frequency. In cases where H* is ergodic, the driven system prethermalizes to a thermal state described by H* at intermediate times t ≲τ* , eventually heating up to an infinite-temperature state after times t ˜τ* . Our results indicate that rapidly driven many-body systems generically exhibit prethermalization and very slow heating. We briefly discuss implications for experiments which realize topological states by periodic driving.

  8. High Shear Deformation to Produce High Strength and Energy Absorption in Mg Alloys

    SciTech Connect

    Joshi, Vineet V.; Jana, Saumyadeep; Li, Dongsheng; Garmestani, Hamid; Nyberg, Eric A.; Lavender, Curt A.

    2014-02-01

    Magnesium alloys have the potential to reduce the mass of transportation systems however to fully realize the benefits it must be usable in more applications including those that require higher strength and ductility. It has been known that fine grain size in Mg alloys leads to high strength and ductility. However, the challenge is how to achieve this optimal microstructure in a cost effective way. This work has shown that by using optimized high shear deformation and second phase particles of Mg2Si and MgxZnZry the energy absorption of the extrusions can exceed that of AA6061. The extrusion process under development described in this presentation appears to be scalable and cost effective. In addition to process development a novel modeling approach to understand the roles of strain and state-of-strain on particle fracture and grain size control has been developed

  9. Comparison of energy absorption of carbon/epoxy and carbon/PEEK composite tubes

    NASA Astrophysics Data System (ADS)

    Hamada, H.; Coppola, J. C.; Hull, D.; Maekawa, Z.; Sato, H.

    1992-07-01

    Axial compressive tests have been carried out on carbon fiber/epoxy and carbon fiber/PEEK tubes made from unidirectional prepreg materials. Three fiber architectures were investigated: unidirectional fibers parallel (0 deg) to the axis of the tube, +/- 30 deg, and +/- 45 deg. One set of tubes was machined with a 45-deg chamfer at one end in an attempt to trigger progressive crushing, and the other set had square ends to determine the compressive strength of the material. Stable progressive crushing occurred in +/- 45 deg carbon fiber/epoxy tubes and 0-deg carbon fiber/PEEK tubes where the crush stress was significantly lower than the compressive fracture strength. The 0-deg carbon fiber/PEEK tubes had a specific energy absorption of 180 kJ/kg, which is the highest value recorded for any material. This high value is interpreted in terms of the high interlaminar toughness of PEEK-matrix composites.

  10. Multiscale Analysis of Open-Cell Aluminum Foam for Impact Energy Absorption

    NASA Astrophysics Data System (ADS)

    Kim, Ji Hoon; Kim, Daeyong; Lee, Myoung-Gyu; Lee, Jong Kook

    2016-09-01

    The energy-absorbing characteristics of crash members in automotive collision play an important role in controlling the amount of damage to the passenger compartment. Aluminum foams have high strength-to-weight ratio and high deformability, thus good crashworthiness is expected while maintaining or even saving weights when foams are implemented in crash members. In order to investigate the effect of the open-cell aluminum foam fillers on impact performance and weight saving, a multiscale framework for evaluating the crashworthiness of aluminum foam-filled members is used. To circumvent the difficulties of mechanical tests on foams, a micromechanical model of the aluminum foam is constructed using the x-ray micro tomography and virtual tests are conducted for the micromechanical model to characterize the behavior of the foam. In the macroscale, the aluminum foam is represented by the crushable foam constitutive model, which is then incorporated into the impact test simulation of the foam-filled crash member. The multiscale foam-filled crash member model was validated for the high-speed impact test, which confirms that the material model characterized by the micromechanical approach represents the behavior of the open-cell foam under impact loading well. Finally, the crash member design for maximizing the energy absorption is discussed by investigating various designs from the foam-only structure to the hollow tube structure. It was found that the foam structure absorbs more energy than the hollow tube or foam-filled structure with the same weight.

  11. Balancing Power Absorption and Fatigue Loads in Irregular Waves for an Oscillating Surge Wave Energy Converter

    SciTech Connect

    Tom, Nathan M.; Yu, Yi-Hsiang; Wright, Alan D.; Lawson, Michael

    2016-06-24

    The aim of this paper is to describe how to control the power-to-load ratio of a novel wave energy converter (WEC) in irregular waves. The novel WEC that is being developed at the National Renewable Energy Laboratory combines an oscillating surge wave energy converter (OSWEC) with control surfaces as part of the structure; however, this work only considers one fixed geometric configuration. This work extends the optimal control problem so as to not solely maximize the time-averaged power, but to also consider the power-take-off (PTO) torque and foundation forces that arise because of WEC motion. The objective function of the controller will include competing terms that force the controller to balance power capture with structural loading. Separate penalty weights were placed on the surge-foundation force and PTO torque magnitude, which allows the controller to be tuned to emphasize either power absorption or load shedding. Results of this study found that, with proper selection of penalty weights, gains in time-averaged power would exceed the gains in structural loading while minimizing the reactive power requirement.

  12. Energy transfer in LHCII monomers at 77K studied by sub-picosecond transient absorption spectroscopy.

    PubMed

    Kleima, F J; Gradinaru, C C; Calkoen, F; van Stokkum, I H; van Grondelle, R; van Amerongen, H

    1997-12-09

    Energy transfer from chlorophyll b (Chl b) to chlorophyll a (Chl a) in monomeric preparations of light-harvesting complex II (LHCII) from spinach was studied at 77 K using pump-probe experiments. Sub-picosecond excitation pulses centered at 650 nm were used to excite preferentially Chl b and difference absorption spectra were detected from 630 to 700 nm. Two distinct Chl b to Chl a transfer times, approximately 200 fs and 3 ps, were found. A clearly distinguishable energy transfer process between Chl a molecules occurred with a time constant of 18 ps. The LHCII monomer data are compared to previously obtained LHCII trimer data, and both data sets are fitted simultaneously using a global analysis fitting routine. Both sets could be described with the following time constants: 140 fs, 600 fs, 8 ps, 20 ps, and 2.9 ns. In both monomers and trimers 50% of the Chl b to Chl a transfer is ultrafast (<200 fs). However, for monomers this transfer occurs to Chl a molecules that absorb significantly more toward shorter wavelengths than for trimers. Part of the transfer from Chl b to Chl a that occurs with a time constant of 600 fs in trimers is slowed down to several picoseconds in monomers. However, it is argued that observed differences between monomers and trimers should be ascribed to the loss of some Chl a upon monomerization or a shift of the absorption maximum of one or several Chl a molecules. It is concluded that Chl b to Chl a transfer occurs only within monomeric subunits of the trimers and not between different subunits.

  13. Diurnal Variation and Spatial Distribution Effects on Sulfur Speciation in Aerosol Samples as Assessed by X-Ray Absorption Near-Edge Structure (XANES)

    PubMed Central

    Pongpiachan, Siwatt; Thumanu, Kanjana; Na Pattalung, Warangkana; Hirunyatrakul, Phoosak; Kittikoon, Itthipon; Ho, Kin Fai; Cao, Junji

    2012-01-01

    This paper focuses on providing new results relating to the impacts of Diurnal variation, Vertical distribution, and Emission source on sulfur K-edge XANES spectrum of aerosol samples. All aerosol samples used in the diurnal variation experiment were preserved using anoxic preservation stainless cylinders (APSCs) and pressure-controlled glove boxes (PCGBs), which were specially designed to prevent oxidation of the sulfur states in PM10. Further investigation of sulfur K-edge XANES spectra revealed that PM10 samples were dominated by S(VI), even when preserved in anoxic conditions. The “Emission source effect” on the sulfur oxidation state of PM10 was examined by comparing sulfur K-edge XANES spectra collected from various emission sources in southern Thailand, while “Vertical distribution effects” on the sulfur oxidation state of PM10 were made with samples collected from three different altitudes from rooftops of the highest buildings in three major cities in Thailand. The analytical results have demonstrated that neither “Emission source” nor “Vertical distribution” appreciably contribute to the characteristic fingerprint of sulfur K-edge XANES spectrum in PM10. PMID:22988545

  14. Relic Neutrino Absorption Spectroscopy

    SciTech Connect

    Eberle, b

    2004-01-28

    Resonant annihilation of extremely high-energy cosmic neutrinos on big-bang relic anti-neutrinos (and vice versa) into Z-bosons leads to sizable absorption dips in the neutrino flux to be observed at Earth. The high-energy edges of these dips are fixed, via the resonance energies, by the neutrino masses alone. Their depths are determined by the cosmic neutrino background density, by the cosmological parameters determining the expansion rate of the universe, and by the large redshift history of the cosmic neutrino sources. We investigate the possibility of determining the existence of the cosmic neutrino background within the next decade from a measurement of these absorption dips in the neutrino flux. As a by-product, we study the prospects to infer the absolute neutrino mass scale. We find that, with the presently planned neutrino detectors (ANITA, Auger, EUSO, OWL, RICE, and SalSA) operating in the relevant energy regime above 10{sup 21} eV, relic neutrino absorption spectroscopy becomes a realistic possibility. It requires, however, the existence of extremely powerful neutrino sources, which should be opaque to nucleons and high-energy photons to evade present constraints. Furthermore, the neutrino mass spectrum must be quasi-degenerate to optimize the dip, which implies m{sub {nu}} 0.1 eV for the lightest neutrino. With a second generation of neutrino detectors, these demanding requirements can be relaxed considerably.

  15. Experimental Test Results of the Energy Efficient Transport (EET) Flap-Edge Vortex Model in the Langley Low-Turbulence Pressure Tunnel

    NASA Technical Reports Server (NTRS)

    Morgan, Harry L., Jr.

    2002-01-01

    This report presents the results of a test conducted in the Langley Low-Turbulence Pressure Tunnel to measure the flow field properties of a flap-edge vortex. The model was the EET (Energy Efficient Transport) Flap-Edge Vortex Model, which consists of a main element and a part-span, single-slotted trailing-edge flap. The model surface was instrumented with several chordwise and spanwise rows of pressure taps on each element. The off-body flow field velocities were to be measured in several planes perpendicular to the flap edge with a laser velocimetry system capable of measuring all three components in coincidence. However, due to seeding difficulties, the preliminary laser data did not have sufficient accuracy to be suitable for presentation; therefore, this report presents only the tabulated and plotted surface pressure data. In addition, the report contains a detail description of the model which can be used to generate accurate CFD grid structures.

  16. Longitudinal dose distribution and energy absorption in PMMA and water cylinders undergoing CT scans

    SciTech Connect

    Li, Xinhua; Zhang, Da; Liu, Bob

    2014-10-15

    Purpose: The knowledge of longitudinal dose distribution provides the most direct view of the accumulated dose in computed tomography (CT) scanning. The purpose of this work was to perform a comprehensive study of dose distribution width and energy absorption with a wide range of subject sizes and beam irradiated lengths. Methods: Cumulative dose distribution along the z-axis was calculated based on the previously published CT dose equilibration data by Li, Zhang, and Liu [Med. Phys. 40, 031903 (10pp.) (2013)] and a mechanism for computing dose on axial lines by Li, Zhang, and Liu [Med. Phys. 39, 5347–5352 (2012)]. Full width at half maximum (FWHM), full width at tenth maximum (FWTM), the total energy (E) absorbed in a small cylinder of unit mass per centimeter square about the central or peripheral axis, and the energy (E{sub in}) absorbed inside irradiated length (L) were subsequently extracted from the dose distribution. Results: Extensive results of FWHM, FWTM, and E{sub in}/E were presented on the central and peripheral axes of infinitely long PMMA (diameters 6–50 cm) and water (diameters 6–55 cm) cylinders with L < 100 cm. FWHM was greater than the primary beam width only on the central axes of large phantoms and also with L ranging from a few centimeter to about 33 cm. FWTM generally increased with phantom diameter, and could be up to 32 cm longer than irradiated length, depending on L, phantom diameter and axis, but was insensitive to phantom material (PMMA or water). E{sub in}/E increased with L and asymptotically approached unity for large L. As phantom diameter increased, E{sub in}/E generally decreased, but asymptotically approached constant levels on the peripheral axes of large phantoms. A heuristic explanation of dose distribution width results was presented. Conclusions: This study enables the reader to gain a comprehensive view of dose distribution width and energy absorption and provides useful data for estimating doses to organs inside or

  17. Laboratory implementation of edge illumination X-ray phase-contrast imaging with energy-resolved detectors

    NASA Astrophysics Data System (ADS)

    Diemoz, P. C.; Endrizzi, M.; Vittoria, F. A.; Hagen, C. K.; Kallon, G.; Basta, D.; Marenzana, M.; Delogu, P.; Vincenzi, A.; De Ruvo, L.; Spandre, G.; Brez, A.; Bellazzini, R.; Olivo, A.

    2015-03-01

    Edge illumination (EI) X-ray phase-contrast imaging (XPCI) has potential for applications in different fields of research, including materials science, non-destructive industrial testing, small-animal imaging, and medical imaging. One of its main advantages is the compatibility with laboratory equipment, in particular with conventional non-microfocal sources, which makes its exploitation in normal research laboratories possible. In this work, we demonstrate that the signal in laboratory implementations of EI can be correctly described with the use of the simplified geometrical optics. Besides enabling the derivation of simple expressions for the sensitivity and spatial resolution of a given EI setup, this model also highlights the EI's achromaticity. With the aim of improving image quality, as well as to take advantage of the fact that all energies in the spectrum contribute to the image contrast, we carried out EI acquisitions using a photon-counting energy-resolved detector. The obtained results demonstrate that this approach has great potential for future laboratory implementations of EI.

  18. Atomic Resolution Mapping of the Excited-State Electronic Structure of Cu2O with Time-Resolved X-Ray Absorption Spectroscopy

    SciTech Connect

    Hillyard, Patrick B.; Kuchibhatla, Satyanarayana V N T; Glover, T. E.; Hertlein, M. P.; Huse, N.; Nachimuthu, Ponnusamy; Saraf, Laxmikant V.; Thevuthasan, Suntharampillai; Gaffney, Kelly J.

    2009-09-29

    We have used time-resolved soft x-ray spectroscopy to investigate the electronic structure of optically excited cuprous oxide at the O K-edge and the Cu L3-edge. The 400 nm optical excitation shifts the Cu and O absorptions to lower energy, but does not change the integrated x-ray absorption significantly for either edge. The constant integrated x-ray absorption cross-section indicates that that the conduction band and valence band edges have very similar Cu 3d and O 2p orbital contributions. The 2.1 eV optical band gap of Cu2O significantly exceeds the one eV shift in the Cu L3- and O K-edges absorption edges induced by optical excitation, demonstrating the importance of core-hole excitonic effects and valence electron screening in the x-ray absorption process.

  19. Atomic resolution mapping of the excited-state electronic structure of Cu2O with time-resolved x-ray absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Hillyard, P. W.; Kuchibhatla, S. V. N. T.; Glover, T. E.; Hertlein, M. P.; Huse, N.; Nachimuthu, P.; Saraf, L. V.; Thevuthasan, S.; Gaffney, K. J.

    2009-09-01

    We have used time-resolved soft x-ray spectroscopy to investigate the electronic structure of optically excited cuprous oxide at the OK edge and the CuL3 edge. The 400 nm optical excitation shifts the Cu and O absorptions to lower energy, but does not change the integrated x-ray absorption significantly for either edge. The constant integrated x-ray absorption cross-section indicates that the conduction-band and valence-band edges have very similar Cu3d and O2p orbital contributions. The 2.1 eV optical band gap of Cu2O significantly exceeds the one eV shift in the CuL3 - and OK -edges absorption edges induced by optical excitation, demonstrating the importance of core-hole excitonic effects and valence electron screening in the x-ray absorption process.

  20. Atomic resolution mapping of the excited-state electronic structure of Cu2O with time-resolved x-ray absorption spectroscopy

    SciTech Connect

    Hillyard, P. W.; Kuchibhatla, S. V. N. T.; Glover, T. E.; Hertlein, M. P.; Huse, Nils; Nachimuthu, P.; Saraf, L. V.; Thevuthasan, S.; Gaffney, K. J.

    2010-05-02

    We have used time-resolved soft x-ray spectroscopy to investigate the electronic structure of optically excited cuprous oxide at the O K-edge and the Cu L3-edge. The 400 nm optical excitation shifts the Cu and O absorptions to lower energy, but does not change the integrated x-ray absorption significantly for either edge. The constant integrated x-ray absorption cross-section indicates that the conduction-band and valence-band edges have very similar Cu 3d and O 2p orbital contributions. The 2.1 eV optical band gap of Cu2O significantly exceeds the one eV shift in the Cu L3- and O K-edges absorption edges induced by optical excitation, demonstrating the importance of core-hole excitonic effects and valence electron screening in the x-ray absorption process.

  1. Adsorption and stability of malonic acid on rutile TiO2 (110), studied by near edge X-ray absorption fine structure and photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Syres, Karen L.; Thomas, Andrew G.; Graham, Darren M.; Spencer, Ben F.; Flavell, Wendy R.; Jackman, Mark J.; Dhanak, Vinod R.

    2014-08-01

    The adsorption of malonic acid on rutile TiO2 (110) has been studied using photoelectron spectroscopy and C K-edge, near edge X-ray fine structure spectroscopy (NEXAFS). Analysis of the O 1s and Ti 2p spectra suggest that the molecule adsorbs dissociatively in a doubly-bidentate adsorption geometry as malonate. The data are unable to distinguish between a chelating bonding mode with the backbone of the molecule lying along the [001] azimuth or a bridging geometry along the direction. Work carried out on a wiggler beamline suggests that the molecule is unstable under irradiation by high-flux synchrotron radiation from this type of insertion device.

  2. Electric field distribution and energy absorption in anisotropic and dispersive red blood cells.

    PubMed

    Sebastián, J L; Muñoz, S; Sancho, M; Alvarez, G; Miranda, J M

    2007-12-07

    We have studied the influence of the anisotropic and dispersive nature of the red blood cell structure on the energy absorption and electric field distribution within the cell exposed to electromagnetic fields of frequencies in the range from 50 kHz to 10 GHz. For this purpose we have generated a realistic model of a multilayered erythrocyte cell from a set of parametric equations in terms of Jacobi elliptic functions. The effect of dipole relaxations and anisotropic conductivities is taken into account in the dispersion equations for the conductivity and permittivity of each layer (cytoplasmic and extra-cellular bound waters, membrane, cytoplasm and external medium). Using a finite element numerical technique, we have found that the electric field distribution and the energy absorbed in the membrane show well-defined maxima for both normal and parallel orientations of the external field with respect to the symmetry axis of the cell. The normal and tangential conductivities and permittivities of the membrane are shown to be responsible for the different peak amplitudes and frequency shifts of the maxima. A previously unnoticed effect is that the cell shape combined with the dispersion of the membrane permittivity and the influence of bound water layers leads to a very high amplification factor (greater than 300) of the electric field in the membrane at frequencies in the megahertz range.

  3. Ligand K-edge X-ray absorption spectroscopy and DFT calculations on [Fe3S4]0,+ clusters: delocalization, redox, and effect of the protein environment.

    PubMed

    Dey, Abhishek; Glaser, Thorsten; Moura, Jose J-G; Holm, Richard H; Hedman, Britt; Hodgson, Keith O; Solomon, Edward I

    2004-12-29

    Ligand K-edge XAS of an [Fe3S4]0 model complex is reported. The pre-edge can be resolved into contributions from the mu(2)S(sulfide), mu(3)S(sulfide), and S(thiolate) ligands. The average ligand-metal bond covalencies obtained from these pre-edges are further distributed between Fe(3+) and Fe(2.5+) components using DFT calculations. The bridging ligand covalency in the [Fe2S2]+ subsite of the [Fe3S4]0 cluster is found to be significantly lower than its value in a reduced [Fe2S2] cluster (38% vs 61%, respectively). This lowered bridging ligand covalency reduces the superexchange coupling parameter J relative to its value in a reduced [Fe2S2]+ site (-146 cm(-1) vs -360 cm(-1), respectively). This decrease in J, along with estimates of the double exchange parameter B and vibronic coupling parameter lambda2/k(-), leads to an S = 2 delocalized ground state in the [Fe3S4]0 cluster. The S K-edge XAS of the protein ferredoxin II (Fd II) from the D. gigas active site shows a decrease in covalency compared to the model complex, in the same oxidation state, which correlates with the number of H-bonding interactions to specific sulfur ligands present in the active site. The changes in ligand-metal bond covalencies upon redox compared with DFT calculations indicate that the redox reaction involves a two-electron change (one-electron ionization plus a spin change of a second electron) with significant electronic relaxation. The presence of the redox inactive Fe(3+) center is found to decrease the barrier of the redox process in the [Fe3S4] cluster due to its strong antiferromagnetic coupling with the redox active Fe2S2 subsite.

  4. [Effect of Long-Term Fertilization on Organic Nitrogen Functional Groups in Black Soil as Revealed by Synchrotron-Based X-Ray Absorption Near-Edge Structure Spectroscopy].

    PubMed

    Li, Hui; Gao, Qiang; Wang, Shuai; Zhu, Ping; Zhang, Jin-jing; Zhao, Yi-dong

    2015-07-01

    Nitrogen (N) is a common limiting nutrient in crop production. The N content of soil has been used as an important soil fertility index. Organic N is the major form of N in soil. In most agricultural surface soils, more than 90% of total N occurs in organic forms. Therefore, understanding the compositional characteristics of soil organic N functional groups can provide the scientific basis for formulating the reasonable farmland management strategies. Synchrotron radiation soft X-ray absorption near-edge structure (N K-edge XANES) spectroscopy is the most powerful tool to characterize in situ organic N functional groups compositions in soil. However, to our most knowledge, no studies have been conducted to examine the organic N functional groups compositions of soil using N K-edge XANES spectroscopy under long-term fertilization practices. Based on a long-term field experiment (started in 1990) in a black soil (Gongzhuling, Northeast China), we investigated the differences in organic N functional groups compositions in bulk soil and clay-size soil fraction among fertilization patterns using synchrotron-based N K- edge XANES spectroscopy. Composite soil samples (0-20 cm) were collected in 2008. The present study included six treatments: farmland fallow (FALL), no-fertilization control (CK), chemical nitrogen, phosphorus, and potassium fertilization (NPK), NPK in combination with organic manure (NPKM), 1.5 times of NPKM (1.5 NPKM), and NPK in combination with maize straw (NPKS). The results showed that N K-edge XANES spectra of all the treatments under study exhibited characteristic absorption peaks in the ranges of 401.2-401.6 and 402.7-403.1 eV, which were assigned as amides/amine-N and pyrrole-N, respectively. These characteristic absorption peaks were more obvious in clay-size soil fraction than in bulk soil. The results obtained from the semi-quantitative analysis of N K-edge XANES spectra indicated that the relative proportion of amides/amine-N was the highest

  5. Whey protein-effects on energy balance link the intestinal mechanisms of energy absorption with adiposity and hypothalamic neuropeptide gene expression.

    PubMed

    Nilaweera, Kanishka N; Cabrera-Rubio, Raul; Speakman, John R; O' Connor, Paula M; McAuliffe, AnneMarie; Guinane, Caitriona M; Lawton, Elaine; Crispie, Fiona; Aguilera, Mònica; Stanley, Maurice; Boscaini, Serena; Joyce, Susan; Melgar, Silvia; Cryan, John F; Cotter, Paul D

    2017-03-21

    We tested the hypothesis that dietary whey protein isolate (WPI) affects the intestinal mechanisms related to energy absorption and that the resulting energy deficit is compensated by changes in energy balance to support growth. C57BL/6 mice were provided a diet enriched with WPI with varied sucrose content, and the impact on energy balance related parameters were investigated. As part of a high sucrose diet, WPI reduced the hypothalamic expression of pro-opiomelanocortin gene expression and increased energy intake. The energy expenditure was unaffected, but epididymal weight was reduced, indicating an energy loss. Notably, there was a reduction in the ileum gene expression for amino acid transporter SLC6a19, glucose transporter 2 and fatty acid transporter 4. The composition of the gut microbiota also changed, where Firmicutes were reduced. The above changes indicated a reduced energy absorption through the intestine. We propose that this mobilised energy in the adipose tissue and caused hypothalamic changes that increased energy intake, acting to counteract the energy deficit arising in the intestine. Lowering the sucrose content in the WPI diet increased energy expenditure. This further reduced epididymal weight and plasma leptin, whereupon hypothalamic ghrelin gene expression and the intestinal weight were both increased. These data suggest that when the intestine-adipose-hypothalamic pathway is subjected to an additional energy loss (now in the adipose tissue), compensatory changes attempt to assimilate more energy. Notably, WPI and sucrose content interact to enable the component mechanisms of this pathway.

  6. Study of electron transition energies between anions and cations in spinel ferrites using differential UV-vis absorption spectra

    NASA Astrophysics Data System (ADS)

    Xue, L. C.; Wu, L. Q.; Li, S. Q.; Li, Z. Z.; Tang, G. D.; Qi, W. H.; Ge, X. S.; Ding, L. L.

    2016-07-01

    It is very important to determine electron transition energies (Etr) between anions and different cations in order to understand the electrical transport and magnetic properties of a material. Many authors have analyzed UV-vis absorption spectra using the curve (αhν)2 vs E, where α is the absorption coefficient and E(=hν) is the photon energy. Such an approach can give only two band gap energies for spinel ferrites. In this paper, using differential UV-vis absorption spectra, dα/dE vs E, we have obtained electron transition energies (Etr) between the anions and cations, Fe2+ and Fe3+ at the (A) and [B] sites and Ni2+ at the [B] sites for the (A)[B]2O4 spinel ferrite samples CoxNi0.7-xFe2.3O4 (0.0≤x≤0.3), CrxNi0.7Fe2.3-xO4 (0.0≤x≤0.3) and Fe3O4. We suggest that the differential UV-vis absorption spectra should be accepted as a general analysis method for determining electron transition energies between anions and cations.

  7. Energy absorption during impact on the proximal femur is affected by body mass index and flooring surface.

    PubMed

    Bhan, Shivam; Levine, Iris C; Laing, Andrew C

    2014-07-18

    Impact mechanics theory suggests that peak loads should decrease with increase in system energy absorption. In light of the reduced hip fracture risk for persons with high body mass index (BMI) and for falls on soft surfaces, the purpose of this study was to characterize the effects of participant BMI, gender, and flooring surface on system energy absorption during lateral falls on the hip with human volunteers. Twenty university-aged participants completed the study with five men and five women in both low BMI (<22.5 kg/m(2)) and high BMI (>27.5 kg/m(2)) groups. Participants underwent lateral pelvis release experiments from a height of 5 cm onto two common floors and four safety floors mounted on a force plate. A motion-capture system measured pelvic deflection. The energy absorbed during the initial compressive phase of impact was calculated as the area under the force-deflection curve. System energy absorption was (on average) 3-fold greater for high compared to low BMI participants, but no effects of gender were observed. Even after normalizing for body mass, high BMI participants absorbed 1.8-fold more energy per unit mass. Additionally, three of four safety floors demonstrated significantly increased energy absorption compared to a baseline resilient-rolled-sheeting system (% increases ranging from 20.7 to 28.3). Peak system deflection was larger for high BMI persons and for impacts on several safety floors. This study indicates that energy absorption may be a common mechanism underlying the reduced risk of hip fracture for persons with high BMI and for those who fall on soft surfaces.

  8. Backscatter factors and mass energy-absorption coefficient ratios for diagnostic radiology dosimetry.

    PubMed

    Benmakhlouf, Hamza; Bouchard, Hugo; Fransson, Annette; Andreo, Pedro

    2011-11-21

    Backscatter factors, B, and mass energy-absorption coefficient ratios, (μ(en)/ρ)(w, air), for the determination of the surface dose in diagnostic radiology were calculated using Monte Carlo simulations. The main purpose was to extend the range of available data to qualities used in modern x-ray techniques, particularly for interventional radiology. A comprehensive database for mono-energetic photons between 4 and 150 keV and different field sizes was created for a 15 cm thick water phantom. Backscattered spectra were calculated with the PENELOPE Monte Carlo system, scoring track-length fluence differential in energy with negligible statistical uncertainty; using the Monte Carlo computed spectra, B factors and (μ(en)/ρ)(w, air) were then calculated numerically for each energy. Weighted averaging procedures were subsequently used to convolve incident clinical spectra with mono-energetic data. The method was benchmarked against full Monte Carlo calculations of incident clinical spectra obtaining differences within 0.3-0.6%. The technique used enables the calculation of B and (μ(en)/ρ)(w, air) for any incident spectrum without further time-consuming Monte Carlo simulations. The adequacy of the extended dosimetry data to a broader range of clinical qualities than those currently available, while keeping consistency with existing data, was confirmed through detailed comparisons. Mono-energetic and spectra-averaged values were compared with published data, including those in ICRU Report 74 and IAEA TRS-457, finding average differences of 0.6%. Results are provided in comprehensive tables appropriated for clinical use. Additional qualities can easily be calculated using a designed GUI interface in conjunction with software to generate incident photon spectra.

  9. High Confinement and High Density with Stationary Plasma Energy and Strong Edge Radiation Cooling in Textor-94

    NASA Astrophysics Data System (ADS)

    Messiaen, A. M.

    1996-11-01

    A new discharge regime has been observed on the pumped limiter tokamak TEXTOR-94 in the presence of strong radiation cooling and for different scenarii of additional hearing. The radiated power fraction (up to 90%) is feedback controlled by the amount of Ne seeded in the edge. This regime meets many of the necessary conditions for a future fusion reactor. Energy confinement increases with increasing densities (reminiscent of the Z-mode obtained at ISX-B) and as good as ELM-free H-mode confinement (enhancement factor verus ITERH93-P up to 1.2) is obtained at high densities (up to 1.2 times the Greenwald limit) with peaked density profiles showing a peaking factor of about 2 and central density values around 10^14cm-3. In experiments where the energy content of the discharges is kept constant with an energy feedback loop acting on the amount of ICRH power, stable and stationary discharges are obtained for intervals of more than 5s, i.e. 100 times the energy confinement time or about equal to the skin resistive time, even with the cylindrical q_α as low as 2.8 β-values up to the β-limits of TEXTOR-94 are achieved (i.e. β n ≈ 2 of and β p ≈ 1.5) and the figure of merit for ignition margin f_Hqa in these discharges can be as high as 0.7. No detrimental effects of the seeded impurity on the reactivity of the plasma are observed. He removal in these discharges has also been investigated. [1] Laboratoire de Physique des Plasmas-Laboratorium voor Plasmafysica, Association "EURATOM-Belgian State", Ecole Royale Militaire-Koninklijke Militaire School, Brussels, Belgium [2] Institut für Plasmaphysik, Forschungszentrum Jülich, GmbH, Association "EURATOM-KFA", Jülich, Germany [3] Fusion Energy Research Program, Mechanical Engineering Division, University of California at San Diego, La Jolla, USA [4] FOM Institüt voor Plasmafysica Rijnhuizen, Associatie "FOM-EURATOM", Nieuwegein, The Netherlands [*] Researcher at NFSR, Belgium itemize

  10. Hypersingularity, electromagnetic edge condition, and an analytic hyperbolic wedge model.

    PubMed

    Li, Lifeng

    2014-04-01

    It is insufficient to consider that hypersingularity is unphysical solely based on energy considerations. With a proper combination of the two degenerate hypersingular modes, the energy-flux edge condition is satisfied. A hyperbolic wedge model is presented that is much simpler than the previous model for the purpose of studying singular characteristics of the edge fields. This model not only reproduces the sharp edge model as the wedge becomes infinitely sharp but also naturally shows how the two degenerate hypersingular modes of the sharp edge model should be combined. In an incidental study of the effect of rounding edges on numerical computation, I show that the converged results for rounded edges do not converge to a fixed value when the radius of curvature tends to zero, if the corresponding sharp edge supports hypersingularity. I also prove that introducing a small amount of absorption loss for the purpose of improving numerical convergence is effective only when the ratio of the real parts of the permittivities of the two media forming the wedge is close to -1. Finally I remark on the possible illposedness of the hypersingularity problem without imposition of the edge condition.

  11. O K-energy loss near-edge structure change induced by tantalum impurity in monoclinic hafnium oxide

    SciTech Connect

    Yang, Mino; Baik, Hionsuck; Ivanovskaya, Viktoria; Colliex, Christian; Benayad, Anass

    2011-03-01

    The present paper reports the energy loss near-edge structure (ELNES) study of monoclinic HfO{sub 2} (m-HfO{sub 2}) and tantalum doped m-HfO{sub 2} (Ta{sub 0.1}Hf{sub 0.9}O{sub 2}) thin films prepared by radio frequency magnetron co-sputtering method. A change in the O K-ELNES spectra was observed as the amount of dopant increases. In order to precise the common features and the differences as a function of Ta defect nature (substitutional or interstitial) in HfO{sub 2}, the O K-ELNES were commented with respect to density functional theory calculations implemented in Vienna ab initio simulation package code. The calculated Ta doped HfO{sub 2} band structure showed that substitutional tantalum is the dominant defect and the spectral differences between doped and non-doped HfO{sub 2} are mainly originated from the change in the local cation distribution around the oxygen atoms.

  12. Complex polarization propagator approach in the restricted open-shell, self-consistent field approximation: the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine.

    PubMed

    Linares, Mathieu; Stafström, Sven; Rinkevicius, Zilvinas; Ågren, Hans; Norman, Patrick

    2011-05-12

    A presentation of the complex polarization propagator in the restricted open-shell self-consistent field approximation is given. It rests on a formulation of a resonant-convergent, first-order polarization propagator approach that makes it possible to directly calculate the X-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted X-ray spectra relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects. The method is applied to the calculation of the near K-edge X-ray absorption fine structure spectra of allyl and copper phthalocyanine. Comparison is made between the spectra of the radicals and those of the corresponding cations and anions to assess the effect of the increase of electron charge in the frontier orbital. The method offers the possibility for unique assignment of symmetry-independent atoms. The overall excellent spectral agreement motivates the application of the method as a routine precise tool for analyzing X-ray absorption of large systems of technological interest.

  13. Principles of RNA base pairing: structures and energies of the trans Watson-Crick/sugar edge base pairs.

    PubMed

    Sponer, Judit E; Spackova, Nad'a; Leszczynski, Jerzy; Sponer, Jirí

    2005-06-09

    Due to the presence of the 2'-OH hydroxyl group of ribose, RNA molecules utilize an astonishing variability of base pairing patterns to build up their structures and perform the biological functions. Many of the key RNA base pairing families have no counterparts in DNA. In this study, the trans Watson-Crick/sugar edge (trans WC/SE) RNA base pair family has been characterized using quantum chemical and molecular mechanics calculations. Gas-phase optimized geometries from density functional theory (DFT) calculations and RIMP2 interaction energies are reported for the 10 crystallographically identified trans WC/SE base pairing patterns. Further, stable structures are predicted for all of the remaining six possible members of this family not seen in RNAs so far. Among these novel six base pairs, the computations substantially refine two structures suggested earlier based on simple isosteric considerations. For two additional trans WC/SE base pairs predicted in this study, no arrangement was suggested before. Thus, our study brings a complete set of trans WC/SE base pairing patterns. The present results are also contrasted with calculations reported recently for the cis WC/SE base pair family. The computed base pair sizes are in sound correlation with the X-ray data for all WC/SE pairing patterns including both their cis and trans isomers. This confirms that the isostericity of RNA base pairs, which is one of the key factors determining the RNA sequence conservation patterns, originates in the properties of the isolated base pairs. In contrast to the cis structures, however, the isosteric subgroups of the trans WC/SE family differ not only in their H-bonding patterns and steric dimensions but also in the intrinsic strength of the intermolecular interactions. The distribution of the total interaction energy over the sugar-base and base-base contributions is controlled by the cis-trans isomerism.

  14. Excitation energy dependence of excited states dynamics in all- trans-carotenes determined by femtosecond absorption and fluorescence spectroscopy

    NASA Astrophysics Data System (ADS)

    Kosumi, Daisuke; Yanagi, Kazuhiro; Nishio, Tomohiro; Hashimoto, Hideki; Yoshizawa, Masayuki

    2005-06-01

    Ultrafast relaxation kinetics in β-carotene and lycopene has been investigated by femtosecond absorption and fluorescence spectroscopies using tunable excitation pulses. The transient signals induced by the photoexcitation with larger excess energy have broader bands and longer lifetimes both in the 11Bu+and21Ag- excited states. The excess vibrational energy remains longer than several picoseconds and slows the relaxation kinetics in carotenoids.

  15. Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach.

    PubMed

    Gao, Ting; Shi, Li-Li; Li, Hai-Bin; Zhao, Shan-Shan; Li, Hui; Sun, Shi-Ling; Su, Zhong-Min; Lu, Ying-Hua

    2009-07-07

    The combination of genetic algorithm and back-propagation neural network correction approaches (GABP) has successfully improved the calculation accuracy of absorption energies. In this paper, the absorption energies of 160 organic molecules are corrected to test this method. Firstly, the GABP1 is introduced to determine the quantitative relationship between the experimental results and calculations obtained by using quantum chemical methods. After GABP1 correction, the root-mean-square (RMS) deviations of the calculated absorption energies reduce from 0.32, 0.95 and 0.46 eV to 0.14, 0.19 and 0.18 eV for B3LYP/6-31G(d), B3LYP/STO-3G and ZINDO methods, respectively. The corrected results of B3LYP/6-31G(d)-GABP1 are in good agreement with experimental results. Then, the GABP2 is introduced to determine the quantitative relationship between the results of B3LYP/6-31G(d)-GABP1 method and calculations of the low accuracy methods (B3LYP/STO-3G and ZINDO). After GABP2 correction, the RMS deviations of the calculated absorption energies reduce to 0.20 and 0.19 eV for B3LYP/STO-3G and ZINDO methods, respectively. The results show that the RMS deviations after GABP1 and GABP2 correction are similar for B3LYP/STO-3G and ZINDO methods. Thus, the B3LYP/6-31G(d)-GABP1 is a better method to predict absorption energies and can be used as the approximation of experimental results where the experimental results are unknown or uncertain by experimental method. This method may be used for predicting absorption energies of larger organic molecules that are unavailable by experimental methods and by high-accuracy theoretical methods with larger basis sets. The performance of this method was demonstrated by application to the absorption energy of the aldehyde carbazole precursor.

  16. Model of yield response of corn to plant population and absorption of solar energy.

    PubMed

    Overman, Allen R; Scholtz, Richard V

    2011-01-31

    Biomass yield of agronomic crops is influenced by a number of factors, including crop species, soil type, applied nutrients, water availability, and plant population. This article is focused on dependence of biomass yield (Mg ha(-1) and g plant(-1)) on plant population (plants m(-2)). Analysis includes data from the literature for three independent studies with the warm-season annual corn (Zea mays L.) grown in the United States. Data are analyzed with a simple exponential mathematical model which contains two parameters, viz. Y(m) (Mg ha(-1)) for maximum yield at high plant population and c (m(2) plant(-1)) for the population response coefficient. This analysis leads to a new parameter called characteristic plant population, x(c) = 1/c (plants m(-2)). The model is shown to describe the data rather well for the three field studies. In one study measurements were made of solar radiation at different positions in the plant canopy. The coefficient of absorption of solar energy was assumed to be the same as c and provided a physical basis for the exponential model. The three studies showed no definitive peak in yield with plant population, but generally exhibited asymptotic approach to maximum yield with increased plant population. Values of x(c) were very similar for the three field studies with the same crop species.

  17. Cascade splitting of two atomic energy levels due to multiphoton absorption

    NASA Astrophysics Data System (ADS)

    Ruan, Ya-Ping; Jia, Feng-Dong; Sun, Zhen; Lv, Shuang-Fei; Qing, Bo; Huang, Wei; Xue, Ping; Xu, Xiang-Yuan; Dai, Xing-Can; Zhong, Zhi-Ping

    2014-09-01

    We have theoretically and experimentally studied the spectroscopic properties of dressed levels in a strong monochromatic field, and propose a model of cascade splitting of two atomic energy levels. In this model two related dressed levels can be split into four levels, and transitions connecting four new levels will constitute spectroscopic structures. Two types of proof-in-principle experiments are performed to verify the model. One experiment measures the probe absorption spectra of a degenerate two-level atomic system with two strong monochromatic coupling fields. The system consists of 52S1/2,F=2 and 52P3/2,F'=3 states of Rb87 atoms in a magneto-optical trap (MOT) as well as the cooling beams and an additional coupling field. New spectral features are observed and proven to be due to the transitions of new levels generated by splitting of the dressed levels. The other experiment measures the pump-probe spectra in a degenerate two-level atomic system with one strong monochromatic coupling field. The system consists of 52S1/2,F=2 and 52P3/2,F'=3 states of the Rb87 atom in a magneto-optical trap and one coupling field. We have observed spectral features that obviously differ from the prediction that comes from the two-level dressed-atom approach. They cannot be explained by existing theories. The model of cascade splitting of two atomic energy levels is employed to explain the observations in these two types of experiments.

  18. X-ray diffraction and X-ray K-absorption near edge studies of Copper (II) Micro cyclic Carbamide complexes.

    NASA Astrophysics Data System (ADS)

    Malviya, P. K.; Sharma, P.; Mishra, A.; Bhalse, D.

    2016-10-01

    Synthesis of metal complexes [Cu (Carbamide)] (X = Br, Cl, NO3, SO4,CH3COO) by the chemical root method. The XRD data have been recorded at DAE, IUC Indore.XANES spectra have been recorded at the K-edge of Cu using the dispersive beam line at 2.5GeV Indus-2 synchrotron radiation source RRCAT (Raja Ramanna Center for Advance Technology), Indore, India. XRD and XANES data have been analysed using the computer software Origin 8.0 professional and Athena. X-ray diffraction studies of all the complexes are indicative of their crystalline nature. The crystalline size of the samples is estimated using the Scherer's formula. The values of the chemical shifts suggest that copper is in oxidation state +2 in all of the complexes.

  19. [Absorption spectrum study of HeLa cells treated with vacuum and low-energy ions implantation].

    PubMed

    Zhang, Feng-Qiu; Zhao, Yuan-Li; Ge, Xiang-Hong; Liu, Wei; Zhang, Guang-Shui; Qin, Guang-Yong

    2009-08-01

    Mineral oil was selected to protect HeLa cells from water evaporation during low-energy ions implantation in the present paper. Then, HeLa cells having been treated with vacuum and low-energy N+ ions implantation were used to collect ultraviolet absorption spectrum by spectrophotometer. Analytical results indicated that HeLa cells had some characteristic absorption peaks near 202 and 260 nm, respectively. And then the study also found: (1) The spectral intensity increased with the vacuum treatment time. In addition, the effect of vacuum on cellular spectrum was greater than that of mineral oil. (2) The influence of low energy N+ ions on absorption spectrum was far more than that of vacuum. (3) The spectral intensity increased with the implantation dose. According to these results, the effect of low-energy N+ ions implantation and vacuum on tumorous cells (HeLa cells), especially on the molecular configuration and component of tumorous cells (HeLa cells) was discussed. In a word, this study provides a basis for further research on the functionary mechanism of low-energy ions implantation on biomaterial.

  20. Ultrafast Dynamics near the M-edge in Chromium

    NASA Astrophysics Data System (ADS)

    McFarland, Brian; Zhu, Jian-Xin; Prasankumar, Rohit; Rodriguez, George; Sandberg, Richard; Taylor, Antoinette; Yarotski, Dmitry

    2015-03-01

    The exploration of element specific ultrafast spin dynamics in transition metals has been extended by recent advances in table top VUV sources based on high harmonic generation. These sources provide femtosecond time resolution at photon energies that span the magnetism sensitive 3p to 3d band absorption (M-edge) in these materials. The time scale of spin dynamics determines the fundamental limits of magnetic data recording and gives insight into magnetoelectric coupling mechanisms in complex functional materials. Though there have been multiple time-resolved studies on ferromagnetic systems, antiferromagnetic (AFM) dynamics remains largely unexplored. As an AFM test system we choose chromium and measure transient reflectivity for photon energies spanning the chromium M-edge. Picosecond dynamics are measured throughout the spectrum of the VUV probe beam after excitation by an IR laser pulse. A dramatic difference is observed in the transient magnetic linear absorption dichroism of chromium for photon energies above and below the M-edge (~ 46 eV) as temperature is varied through the AFM transition. While a decrease in reflectivity is seen below the M-edge we find an increase in reflectivity above the edge. We attribute this variation to interplay between electronic and magnetic responses and discuss its relation to ultrafast magnetic ordering dynamics.

  1. Reduction of the bulk absorption coefficient in silicon optics for high-energy lasers through defect engineering.

    PubMed

    Goodman, W A; Goorsky, M S

    1995-06-20

    We engineered a factor-of-4 reduction in the bulk absorption coefficient over the 2.6-to-3.0-µm bandwidth in single-crystal Czochralski silicon optics for high-energy infrared lasers with high-temperature annealing treatments. Defect engineering adapted from the integrated circuit industry has been used to reduce the absorption coefficient across the 1.5-to-5-µm bandwidth for substrates up to 5 cm thick. A high-temperature oxygen-dispersion anneal dissolves precipitates and thermal donors that are present in the as-grown material. The process has been verified experimentally with Fourier transform infrared spectroscopy, infrared laser calorimetry, and Hall measurements. Reduction of the absorption coefficient results in less substrate heating and thermal distortion of the optical surface. The process is appropriate for other silicon infrared optics applications such as thermal-imaging systems, infrared windows, and spectrophotometers.

  2. The Impacts of Different Expansion Modes on Performance of Small Solar Energy Firms: Perspectives of Absorptive Capacity

    PubMed Central

    Chen, Hsing Hung; Shen, Tao; Xu, Xin-long; Ma, Chao

    2013-01-01

    The characteristics of firm's expansion by differentiated products and diversified products are quite different. However, the study employing absorptive capacity to examine the impacts of different modes of expansion on performance of small solar energy firms has never been discussed before. Then, a conceptual model to analyze the tension between strategies and corporate performance is proposed to filling the vacancy. After practical investigation, the results show that stronger organizational institutions help small solar energy firms expanded by differentiated products increase consistency between strategies and corporate performance; oppositely, stronger working attitudes with weak management controls help small solar energy firms expanded by diversified products reduce variance between strategies and corporate performance. PMID:24453837

  3. Substitution behavior of x(Na0.5K0.5)NbO3-(1 - x)BaTiO3 ceramics for multilayer ceramic capacitors by a near edge x-ray absorption fine structure analysis

    NASA Astrophysics Data System (ADS)

    Ha, Jooyeon; Ryu, Jiseung; Lee, Heesoo

    2014-06-01

    The doping effect of (Na0.5K0.5)NbO3 (NKN) as alternatives for rare-earth elements on the electrical properties of BaTiO3 has been investigated, in terms of their substitution behavior. The dielectric constant of a specimen with x = 0.05 was about 79% higher than that of pure BaTiO3, and the temperature coefficient of capacitance was satisfied by the X7R specification. The specimen with x = 0.05 showed the lowest tetragonality among the four compositions and had a fine grain size of <2 μm. Although the addition of NKN decreased the specimen's tetragonality, the electrical properties were enhanced by the formation of defect dipoles and conduction electrons, which resulted from an acceptor and donor substitution behavior. Through O K-edge near edge x-ray absorption fine structure spectroscopy, the practical substitution behavior was defined by the change in Ti 3d orbital states. The energy separation of the Ti 3d orbitals was more apparent with the specimen of x = 0.05, which is related to the donor level from the donor substitution of Nb5+ ion for Ti-sites. Therefore, the simultaneous substitution of Na+/K+ and Nb5+ ions into BaTiO3 can improve dielectric properties, based on the charge-transfer process.

  4. High confinement and high density with stationary plasma energy and strong edge radiation cooling in the upgraded Torus Experiment for Technology Oriented Research (TEXTOR-94)

    SciTech Connect

    Messiaen, A.M.; Ongena, J.; Unterberg, B.; Boedo, J.; Fuchs, G.; Jaspers, R.; Konen, L.; Koslowski, H.R.; Mank, G.; Rapp, J.; Samm, U.; Vandenplas, P.E.; Van Oost, G.; Van Wassenhove, G.; Waidmann, G.; Weynants, R.R.; Wolf, G.H.; Bertschinger, G.; Bonheure, G.; Brix, M.; Dumortier, P.; Durodie, F.; Finken, K.H.; Giesen, B.; Hillis, D.; Hutteman, P.; Koch, R.; Kramer-Flecken, A.; Lyssoivan, A.; Mertens, P.; Pospieszczyk, A.; Post-Zwicker, A.; Sauer, M.; Schweer, B.; Schwelberger, J.; Telesca, G.; Tokar, M.Z.; Uhlemann, R.; Vervier, M.; Winter, J. ||||

    1997-05-01

    An overview of the results obtained so far for the radiative I-mode regime on the upgraded Torus Experiment for Technology Oriented Research (TEXTOR-94) [{ital Proceedings of the 16th IEEE Symposium on Fusion Engineering} (Institute of Electrical and Electronics Engineers, Piscataway, NJ, 1995), Vol. 1, p. 470] is given. This regime is obtained under quasistationary conditions with edge neon seeding in a pumped limiter tokamak with circular cross section. It combines high confinement and high {beta} (up to a normalized beta, {beta}{sub n}=2) with low edge q values (down to q{sub a}=2.8) and high density even above the Greenwald limit together with dominant edge radiative heat exhaust, and therefore shows promise for the future of fusion research. Bulk and edge properties of these discharges are described, and a detailed account is given of the energy and particle confinement and their scaling. Energy confinement scales linearly with density as for the nonsaturated Ohmic Neo-Alcator scaling, but the usual degradation with total power remains. No deleterious effects of the neon seeding on fusion reactivity and plasma stability have been observed. {copyright} {ital 1997 American Institute of Physics.}

  5. X-ray Absorption Near Edge Structure Spectroscopy to Resolve the in Vivo Chemistry of the Redox-Active Indazolium trans-[Tetrachlorobis(1H-indazole)ruthenate(III)] (KP1019)

    PubMed Central

    2013-01-01

    Indazolium trans-[tetrachlorobis(1H-indazole)ruthenate(III)] (1, KP1019) and its analogue sodium trans-[tetrachlorobis(1H-indazole)ruthenate(III)] (2, KP1339) are promising redox-active anticancer drug candidates that were investigated with X-ray absorption near edge structure spectroscopy. The analysis was based on the concept of the coordination charge and ruthenium model compounds representing possible coordinations and oxidation states in vivo. 1 was investigated in citrate saline buffer (pH 3.5) and in carbonate buffer (pH 7.4) at 37 °C for different time intervals. Interaction studies on 1 with glutathione in saline buffer and apo-transferrin in carbonate buffer were undertaken, and the coordination of 1 and 2 in tumor tissues was studied too. The most likely coordinations and oxidation states of the compound under the above mentioned conditions were assigned. Microprobe X-ray fluorescence of tumor thin sections showed the strong penetration of ruthenium into the tumor tissue, with the highest concentrations near blood vessels and in the edge regions of the tissue samples. PMID:23282017

  6. X-ray absorption near edge structure spectroscopy to resolve the in vivo chemistry of the redox-active indazolium trans-[Tetrachlorobis(1H-indazole)ruthenate(III)] (KP1019).

    PubMed

    Hummer, Alfred A; Heffeter, Petra; Berger, Walter; Filipits, Martin; Batchelor, David; Büchel, Gabriel E; Jakupec, Michael A; Keppler, Bernhard K; Rompel, Annette

    2013-02-14

    Indazolium trans-[tetrachlorobis(1H-indazole)ruthenate(III)] (1, KP1019) and its analogue sodium trans-[tetrachlorobis(1H-indazole)ruthenate(III)] (2, KP1339) are promising redox-active anticancer drug candidates that were investigated with X-ray absorption near edge structure spectroscopy. The analysis was based on the concept of the coordination charge and ruthenium model compounds representing possible coordinations and oxidation states in vivo. 1 was investigated in citrate saline buffer (pH 3.5) and in carbonate buffer (pH 7.4) at 37 °C for different time intervals. Interaction studies on 1 with glutathione in saline buffer and apo-transferrin in carbonate buffer were undertaken, and the coordination of 1 and 2 in tumor tissues was studied too. The most likely coordinations and oxidation states of the compound under the above mentioned conditions were assigned. Microprobe X-ray fluorescence of tumor thin sections showed the strong penetration of ruthenium into the tumor tissue, with the highest concentrations near blood vessels and in the edge regions of the tissue samples.

  7. Evidence of a Shockley-Read-Hall Defect State Independent of Band-Edge Energy in InAs/In(As,Sb) Type-II Superlattices

    DOE PAGES

    Aytac, Y.; Olson, B. V.; Kim, J. K.; ...

    2016-06-01

    A set of seven InAs/InAsSb type-II superlattices (T2SLs) were designed to have speci c bandgap energies between 290 meV (4.3 m) and 135 meV (9.2 m) in order to study the e ects of the T2SL bandgap energy on the minority carrier lifetime. A temperature dependent optical pump-probe technique is used to measure the carrier lifetimes, and the e ect of a mid-gap defect level on the carrier recombination dynamics is reported. The Shockley-Read-Hall (SRH) defect state is found to be at energy of approximately -250 12 meV relative to the valence band edge of bulk GaSb for the entiremore » set of T2SL structures, even though the T2SL valence band edge shifts by 155 meV on the same scale. These results indicate that the SRH defect state in InAs/InAsSb T2SLs is singular and is nearly independent of the exact position of the T2SL bandgap or band edge energies. They also suggest the possibility of engineering the T2SL structure such that the SRH state is removed completely from the bandgap, a result that should signi cantly increase the minority carrier lifetime.« less

  8. High energy resolution five-crystal spectrometer for high quality fluorescence and absorption measurements on an x-ray absorption spectroscopy beamline

    SciTech Connect

    Llorens, Isabelle; Lahera, Eric; Delnet, William; Proux, Olivier; Dermigny, Quentin; Gelebart, Frederic; Morand, Marc; Shukla, Abhay; Bardou, Nathalie; Ulrich, Olivier; and others

    2012-06-15

    Fluorescence detection is classically achieved with a solid state detector (SSD) on x-ray absorption spectroscopy (XAS) beamlines. This kind of detection however presents some limitations related to the limited energy resolution and saturation. Crystal analyzer spectrometers (CAS) based on a Johann-type geometry have been developed to overcome these limitations. We have tested and installed such a system on the BM30B/CRG-FAME XAS beamline at the ESRF dedicated to the structural investigation of very dilute systems in environmental, material and biological sciences. The spectrometer has been designed to be a mobile device for easy integration in multi-purpose hard x-ray synchrotron beamlines or even with a laboratory x-ray source. The CAS allows to collect x-ray photons from a large solid angle with five spherically bent crystals. It will cover a large energy range allowing to probe fluorescence lines characteristic of all the elements from Ca (Z = 20) to U (Z = 92). It provides an energy resolution of 1-2 eV. XAS spectroscopy is the main application of this device even if other spectroscopic techniques (RIXS, XES, XRS, etc.) can be also achieved with it. The performances of the CAS are illustrated by two experiments that are difficult or impossible to perform with SSD and the complementarity of the CAS vs SSD detectors is discussed.

  9. Magnetic edge-state excitons in zigzag graphene nanoribbons.

    PubMed

    Yang, Li; Cohen, Marvin L; Louie, Steven G

    2008-10-31

    We present first-principles calculations of the optical properties of zigzag-edged graphene nanoribbons (ZGNRs) employing the GW-Bethe-Salpeter equation approach with the spin interaction included. Optical response of the ZGNRs is found to be dominated by magnetic edge-state-derived excitons with large binding energy. The absorption spectrum is composed of a characteristic series of exciton states, providing a possible signature for identifying the ZGNRs. The edge-state excitons are charge-transfer excitations with the excited electron and hole located on opposite edges; they moreover induce a spin transfer across the ribbon, resulting in a photoreduction of the magnetic ordering. These novel characteristics are potentially useful in the applications.

  10. Cryogenic detectors based on superconducting transition-edge sensors for time-energy-resolved single-photon counters and for dark matter searches

    NASA Astrophysics Data System (ADS)

    Cabrera, B.; Clarke, R.; Miller, A.; Nam, S. W.; Romani, R.; Saab, T.; Young, B.

    2000-05-01

    We present the recent progress using transition-edge sensors (TES) for cryogenic particle detectors. First, by directly absorbing photons in tungsten TES devices, an instrument has been made which time stamps (0.1μs) and energy resolves (0.15 eV FWHM) each photon at rates up to 10 kHz. Observations of the Crab pulsar are the first broad spectrum infrared through full optical and time resolved on any astronomical object. Second, in the CDMS (cryogenic dark matter search) experiment looking for WIMPs, large crystals of silicon and germanium are instrumented with QET (quasiparticle-trap-assisted electrothermal-feedback transition-edge sensors) phonon sensors which provide the recoil energy and location in /x,y and /z for each event. Together with an ionization readout, these detectors provide powerful discrimination capabilities against known backgrounds and they are now probing new regions for WIMP dark matter.

  11. A Variable Energy, Redshifted, Iron Absorption Line in a recoiling Black Hole

    NASA Astrophysics Data System (ADS)

    Civano, Francesca

    The aim of this proposal is to maximize the scientific return of a medium deep (123 ksec) XMM-Newton observation, awarded during the AO10 call for proposal, to obtain a high quality X-ray spectrum of CID-42, a very peculiar source discovered in the COSMOS survey. CID-42 is exceptional in many respects showing a redshifted, variable energy absorption line plus an emission line at ~ 6 keV forming an inverted P-Cygni profile. These features were never observed before in the X-rays. The peculiar nature of CID-42 extends well beyond the X-ray spectrum. First, two optical sources in a common envelope are clearly seen in the HST data. They are separated by about 2.45 kpc. Thanks to the unrivaled Chandra HRC resolution it was possible to unambiguously associate the X-ray emission to only one of the two optical sources. Second, a high velocity (1100 km/s) offset, between the broad and narrow component of the H-beta line is measured in the VLT/Magellan/Keck optical spectra. The velocity offset observed is unlikely to be due to a ongoing merger because too high. Third, the above mentioned inverted P-Cygni profile in the hard X-ray spectrum would be naturally explained by an high velocity (v~0.02-0.14c) gas infall in the innermost region of the accreting Black Hole. All together the observed properties support the interpretation of a Black Hole kicked from the center of the galaxy by asymmetric emission of gravitational waves produced during a major merger. The Black Hole is caught while still active, at ~10^6 yrs after the kick and at a substantial distance from the center of the galaxy. The theoretical expectations suggest that they are extremely rare and just 1 or 2 gravitational wave recoiling Black Holes are expected in a survey like COSMOS. CID- 42 thus represents a ``Rosetta stone'' for the study of SMBH mergers that are believed to occur during galaxy-galaxy mergers, and their fate after the merging. The detailed study of the hard X-ray XMM-Newton spectrum, in the

  12. Using edge-preserving algorithm with non-local mean for significantly improved image-domain material decomposition in dual-energy CT

    NASA Astrophysics Data System (ADS)

    Zhao, Wei; Niu, Tianye; Xing, Lei; Xie, Yaoqin; Xiong, Guanglei; Elmore, Kimberly; Zhu, Jun; Wang, Luyao; Min, James K.

    2016-02-01

    Increased noise is a general concern for dual-energy material decomposition. Here, we develop an image-domain material decomposition algorithm for dual-energy CT (DECT) by incorporating an edge-preserving filter into the Local HighlY constrained backPRojection reconstruction (HYPR-LR) framework. With effective use of the non-local mean, the proposed algorithm, which is referred to as HYPR-NLM, reduces the noise in dual-energy decomposition while preserving the accuracy of quantitative measurement and spatial resolution of the material-specific dual-energy images. We demonstrate the noise reduction and resolution preservation of the algorithm with an iodine concentrate numerical phantom by comparing the HYPR-NLM algorithm to the direct matrix inversion, HYPR-LR and iterative image-domain material decomposition (Iter-DECT). We also show the superior performance of the HYPR-NLM over the existing methods by using two sets of cardiac perfusing imaging data. The DECT material decomposition comparison study shows that all four algorithms yield acceptable quantitative measurements of iodine concentrate. Direct matrix inversion yields the highest noise level, followed by HYPR-LR and Iter-DECT. HYPR-NLM in an iterative formulation significantly reduces image noise and the image noise is comparable to or even lower than that generated using Iter-DECT. For the HYPR-NLM method, there are marginal edge effects in the difference image, suggesting the high-frequency details are well preserved. In addition, when the search window size increases from 11× 11 to 19× 19 , there are no significant changes or marginal edge effects in the HYPR-NLM difference images. The reference drawn from the comparison study includes: (1) HYPR-NLM significantly reduces the DECT material decomposition noise while preserving quantitative measurements and high-frequency edge information, and (2) HYPR-NLM is robust with respect to parameter selection.

  13. [Distribution and speciation of Pb in Arabidopsis thaliana shoot and rhizosphere soil by in situ synchrotron radiation micro X-ray fluorescence and X-ray absorption near edge structure].

    PubMed

    Shen, Ya-Ting

    2014-03-01

    In order to investigate plant reacting mechanism with heavy metal stress in organ and tissue level, synchrotron radiation micro X-ray fluorescence (micro-SRXRF) was used to determine element distribution characteristics of K, Ca, Mn, Fe, Cu, Zn, Pb in an Arabidopsis thaliana seedling grown in tailing dam soil taken from a lead-zinc mine exploration area. The results showed a regular distribution characters of K, Ca, Fe, Cu and Zn, while Pb appeared not only in root, but also in a leaf bud which was beyond previously understanding that Pb mainly appeared in plant root. Pb competed with Mn in the distribution of the whole seedling. Pb may cause the increase of oxidative stress in root and leaf bud, and restrict Mn absorption and utilization which explained the phenomenon of seedling death in this tailing damp soil. Speciation of Pb in Arabidopsis thaliana and tailing damp rhizosphere soil were also presented after using PbL3 micro X-ray absorption near edge structure (micro-XANES). By comparison of PbL3 XANES peak shape and peak position between standard samples and rhizosphere soil sample, it was demonstrated that the tailing damp soil was mainly formed by amorphous forms like PbO (64.2%), Pb (OH)2 (28.8%) and Pb3O4 (6.3%) rather than mineral or organic Pb speciations. The low plant bioavailability of Pb demonstrated a further research focusing on Pb absorption and speciation conversion is needed, especially the role of dissolve organic matter in soil which may enhance Pb bioavailability.

  14. Utilization of solid "elemental" sulfur by the phototrophic purple sulfur bacterium Allochromatium vinosum: a sulfur K-edge X-ray absorption spectroscopy study.

    PubMed

    Franz, Bettina; Lichtenberg, Henning; Hormes, Josef; Modrow, Hartwig; Dahl, Christiane; Prange, Alexander

    2007-04-01

    The purple sulfur bacterium Allochromatium vinosum can use elemental sulfur as an electron donor for anoxygenic photosynthesis. The elemental sulfur is taken up, transformed into intracellular sulfur globules and oxidized to sulfate. Commercially available "elemental" sulfur usually consists of the two species cyclo-octasulfur and polymeric sulfur. The authors investigated whether only one sulfur species is used or at least preferred when Alc. vinosum takes up elemental sulfur and forms globules. To this end, Alc. vinosum was cultivated photolithoautotrophically with two types of elemental sulfur that differed in their cyclo-octasulfur : polymeric sulfur ratio, as well as with pure polymeric sulfur. Sulfur speciation was analysed using X-ray absorption spectroscopy, and sulfate contents were determined by HPLC to quantify the amount of elemental sulfur being taken up and oxidized by Alc. vinosum. The results show that Alc. vinosum uses only the polymeric sulfur (sulfur chain) fraction of elemental sulfur and is probably unable to take up and form sulfur globules from cyclo-octasulfur. Furthermore, direct cell-sulfur contact appears to be necessary for uptake of elemental sulfur by Alc. vinosum.

  15. Geometry and edge effects on the energy levels of graphene quantum rings: A comparison between tight-binding and simplified Dirac models

    NASA Astrophysics Data System (ADS)

    da Costa, D. R.; Chaves, Andrey; Zarenia, M.; Pereira, J. M.; Farias, G. A.; Peeters, F. M.

    2014-02-01

    We present a systematic study of the energy spectra of graphene quantum rings having different geometries and edge types in the presence of a perpendicular magnetic field. Results are obtained within the tight-binding (TB) and Dirac models and we discuss which features of the former can be recovered by using the approximations imposed by the latter. Energy levels of graphene quantum rings obtained by diagonalizing the TB Hamiltonian are demonstrated to be strongly dependent on the rings geometry and the microscopical structure of the edges. This makes it difficult to recover those spectra by the existing theories that are based on the continuum (Dirac) model. Nevertheless, our results show that both approaches (i.e., TB and Dirac model) may provide similar results, but only for very specific combinations of ring geometry and edge types. The results obtained by a simplified model describing an infinitely thin circular Dirac ring show good agreement with those obtained for hexagonal and rhombus armchair graphene rings within the TB model. Moreover, we show that the energy levels of a circular quantum ring with an infinite mass boundary condition obtained within the Dirac model agree with those for a ring defined by a ring-shaped staggered potential obtained within the TB model.

  16. Energy absorption, lean body mass, and total body fat changes during 5 weeks of continuous bed rest

    NASA Technical Reports Server (NTRS)

    Krebs, Jean M.; Evans, Harlan; Kuo, Mike C.; Schneider, Victor S.; Leblanc, Adrian D.

    1990-01-01

    The nature of the body composition changes due to inactivity was examined together with the question of whether these changes are secondary to changes in energy absorption. Volunteers were 15 healthy males who lived on a metabolic research ward under close staff supervision for 11 weeks. Subjects were ambulatory during the first six weeks and remained in continuous bed rest for the last five weeks of the study. Six male volunteers (age 24-61 years) were selected for body composition measurements. Nine different male volunteers (age 21-50 years) were selected for energy absorption measurements. The volunteers were fed weighed conventional foods on a constant 7-d rotation menu. The average daily caloric content was 2,592 kcal. Comparing the five weeks of continuous bed rest with the previous six weeks of ambulation, it was observed that there was no change in energy absorption or total body weight during bed rest, but a significant decrease in lean body mass and a significant increase in total body fat (p less than 0.05).

  17. Induced changes in refractive index, optical band gap, and absorption edge of polycarbonate-SiO2 thin films by Vis-IR lasers

    NASA Astrophysics Data System (ADS)

    Ehsani, Hassan; Akhoondi, Somaieh

    2016-09-01

    In this experimental work, we have studied induced changes in refractive index, extinction coefficient, and optical band-gap of Bisphenol-A-polycarbonate (BPA-PC) coated with a uniform and thin, anti-scratch SiO2 film irradiated by visible to near-infrared lasers at 532 nm (green),650 nm(red), and 980 nm (IR)wavelength lasers with different energy densities. Our lasers sources are indium-gallium-aluminum-phosphide, second harmonic of neodymium-YAG-solid state lasers and gallium-aluminum-arsenide-semiconductor laser. The energy densities of our sources have been changed by changing the spot size of incident laser. samples transmission spectra were monitored by carry500 spectrophotometer and induced changes in optical properties are evaluated by using, extrapolation of the transmission spectrum through Swanepoel method and computer application

  18. LiCl Dehumidifier LiBr absorption chiller hybrid air conditioning system with energy recovery

    DOEpatents

    Ko, Suk M.

    1980-01-01

    This invention relates to a hybrid air conditioning system that combines a solar powered LiCl dehumidifier with a LiBr absorption chiller. The desiccant dehumidifier removes the latent load by absorbing moisture from the air, and the sensible load is removed by the absorption chiller. The desiccant dehumidifier is coupled to a regenerator and the desiccant in the regenerator is heated by solar heated hot water to drive the moisture therefrom before being fed back to the dehumidifier. The heat of vaporization expended in the desiccant regenerator is recovered and used to partially preheat the driving fluid of the absorption chiller, thus substantially improving the overall COP of the hybrid system.

  19. Efficient Vacuum-Deposited Ternary Organic Solar Cells with Broad Absorption, Energy Transfer, and Enhanced Hole Mobility.

    PubMed

    Shim, Hyun-Sub; Moon, Chang-Ki; Kim, Jihun; Wang, Chun-Kai; Sim, Bomi; Lin, Francis; Wong, Ken-Tsung; Seo, Yongsok; Kim, Jang-Joo

    2016-01-20

    The use of multiple donors in an active layer is an effective way to boost the efficiency of organic solar cells by broadening their absorption window. Here, we report an efficient vacuum-deposited ternary organic photovoltaic (OPV) using two donors, 2-((2-(5-(4-(diphenylamino)phenyl)thieno[3,2-b]thiophen-2-yl)thiazol-5-yl)methylene)malononitrile (DTTz) for visible absorption and 2-((7-(5-(dip-tolylamino)thiophen-2-yl)benzo[c]-[1,2,5]thiadiazol-4-yl)methylene)malononitrile (DTDCTB) for near-infrared absorption, codeposited with C70 in the ternary layer. The ternary device achieved a power conversion efficiency of 8.02%, which is 23% higher than that of binary OPVs. This enhancement is the result of incorporating two donors with complementary absorption covering wavelengths of 350 to 900 nm with higher hole mobility in the ternary layer than that of binary layers consisting of one donor and C70, combined with energy transfer from the donor with lower hole mobility (DTTz) to that with higher mobility (DTDCTB). This structure fulfills all the requirements for efficient ternary OPVs.

  20. Attosecond transient absorption of argon atoms in the vacuum ultraviolet region: line energy shifts versus coherent population transfer

    NASA Astrophysics Data System (ADS)

    Cao, Wei; Warrick, Erika R.; Neumark, Daniel M.; Leone, Stephen R.

    2016-01-01

    Using attosecond transient absorption, the dipole response of an argon atom in the vacuum ultraviolet (VUV) region is studied when an external electromagnetic field is present. An isolated attosecond VUV pulse populates Rydberg states lying 15 eV above the argon ground state. A synchronized few-cycle near infrared (NIR) pulse modifies the oscillating dipoles of argon impulsively, leading to alterations in the VUV absorption spectra. As the NIR pulse is delayed with respect to the VUV pulse, multiple features in the absorption profile emerge simultaneously including line broadening, sideband structure, sub-cycle fast modulations, and 5-10 fs slow modulations. These features indicate the coexistence of two general processes of the light-matter interaction: the energy shift of individual atomic levels and coherent population transfer between atomic eigenstates, revealing coherent superpositions. An intuitive formula is derived to treat both effects in a unifying framework, allowing one to identify and quantify the two processes in a single absorption spectrogram.