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Sample records for zeroth-order ray theory

  1. Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

    NASA Astrophysics Data System (ADS)

    Gonthier, Jérôme F.; Corminboeuf, Clémence

    2014-04-01

    Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter- and intramolecular interactions is essential not only for establishing the relation between structure and properties, but also for facilitating the rational design of molecules with targeted properties. These objectives have motivated the development of theoretical schemes decomposing intermolecular interactions into physically meaningful terms. Among the various existing energy decomposition schemes, Symmetry-Adapted Perturbation Theory (SAPT) is one of the most successful as it naturally decomposes the interaction energy into physical and intuitive terms. Unfortunately, analogous approaches for intramolecular energies are theoretically highly challenging and virtually nonexistent. Here, we introduce a zeroth-order wavefunction and energy, which represent the first step toward the development of an intramolecular variant of the SAPT formalism. The proposed energy expression is based on the Chemical Hamiltonian Approach (CHA), which relies upon an asymmetric interpretation of the electronic integrals. The orbitals are optimized with a non-hermitian Fock matrix based on two variants: one using orbitals strictly localized on individual fragments and the other using canonical (delocalized) orbitals. The zeroth-order wavefunction and energy expression are validated on a series of prototypical systems. The computed intramolecular interaction energies demonstrate that our approach combining the CHA with strictly localized orbitals achieves reasonable interaction energies and basis set dependence in addition to producing intuitive energy trends. Our zeroth-order wavefunction is the primary step fundamental to the derivation of any perturbation theory correction, which has the potential to truly transform our understanding and quantification of non

  2. Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

    SciTech Connect

    Gonthier, Jérôme F.; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch

    2014-04-21

    Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter- and intramolecular interactions is essential not only for establishing the relation between structure and properties, but also for facilitating the rational design of molecules with targeted properties. These objectives have motivated the development of theoretical schemes decomposing intermolecular interactions into physically meaningful terms. Among the various existing energy decomposition schemes, Symmetry-Adapted Perturbation Theory (SAPT) is one of the most successful as it naturally decomposes the interaction energy into physical and intuitivemore » terms. Unfortunately, analogous approaches for intramolecular energies are theoretically highly challenging and virtually nonexistent. Here, we introduce a zeroth-order wavefunction and energy, which represent the first step toward the development of an intramolecular variant of the SAPT formalism. The proposed energy expression is based on the Chemical Hamiltonian Approach (CHA), which relies upon an asymmetric interpretation of the electronic integrals. The orbitals are optimized with a non-hermitian Fock matrix based on two variants: one using orbitals strictly localized on individual fragments and the other using canonical (delocalized) orbitals. The zeroth-order wavefunction and energy expression are validated on a series of prototypical systems. The computed intramolecular interaction energies demonstrate that our approach combining the CHA with strictly localized orbitals achieves reasonable interaction energies and basis set dependence in addition to producing intuitive energy trends. Our zeroth-order wavefunction is the primary step fundamental to the derivation of any perturbation theory correction, which has the potential to truly transform our understanding and quantification of non

  3. Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

    PubMed

    Moncho, Salvador; Autschbach, Jochen

    2010-01-12

    A benchmark study for relativistic density functional calculations of NMR spin-spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one or two heavy metal atoms. One-, two-, three-, and four-bond spin-spin couplings have been computed at different levels of theory (nonhybrid vs hybrid DFT, scalar vs two-component relativistic). The computational model was based on geometries fully optimized at the BP/TZP scalar relativistic zeroth-order regular approximation (ZORA) and the conductor-like screening model (COSMO) to include solvent effects. The NMR computations also employed the continuum solvent model. Computations in the gas phase were performed in order to assess the importance of the solvation model. The relative median deviations between various computational models and experiment were found to range between 13% and 21%, with the highest-level computational model (hybrid density functional computations including scalar plus spin-orbit relativistic effects, the COSMO solvent model, and a Gaussian finite-nucleus model) performing best.

  4. Calibration Method to Eliminate Zeroth Order Effect in Lateral Shearing Interferometry

    NASA Astrophysics Data System (ADS)

    Fang, Chao; Xiang, Yang; Qi, Keqi; Chen, Dawei

    2018-04-01

    In this paper, a calibration method is proposed which eliminates the zeroth order effect in lateral shearing interferometry. An analytical expression of the calibration error function is deduced, and the relationship between the phase-restoration error and calibration error is established. The analytical results show that the phase-restoration error introduced by the calibration error is proportional to the phase shifting error and zeroth order effect. The calibration method is verified using simulations and experiments. The simulation results show that the phase-restoration error is approximately proportional to the phase shift error and zeroth order effect, when the phase shifting error is less than 2° and the zeroth order effect is less than 0.2. The experimental result shows that compared with the conventional method with 9-frame interferograms, the calibration method with 5-frame interferograms achieves nearly the same restoration accuracy.

  5. Noise is the new signal: Moving beyond zeroth-order geomorphology (Invited)

    NASA Astrophysics Data System (ADS)

    Jerolmack, D. J.

    2010-12-01

    The last several decades have witnessed a rapid growth in our understanding of landscape evolution, led by the development of geomorphic transport laws - time- and space-averaged equations relating mass flux to some physical process(es). In statistical mechanics this approach is called mean field theory (MFT), in which complex many-body interactions are replaced with an external field that represents the average effect of those interactions. Because MFT neglects all fluctuations around the mean, it has been described as a zeroth-order fluctuation model. The mean field approach to geomorphology has enabled the development of landscape evolution models, and led to a fundamental understanding of many landform patterns. Recent research, however, has highlighted two limitations of MFT: (1) The integral (averaging) time and space scales in geomorphic systems are sometimes poorly defined and often quite large, placing the mean field approximation on uncertain footing, and; (2) In systems exhibiting fractal behavior, an integral scale does not exist - e.g., properties like mass flux are scale-dependent. In both cases, fluctuations in sediment transport are non-negligible over the scales of interest. In this talk I will synthesize recent experimental and theoretical work that confronts these limitations. Discrete element models of fluid and grain interactions show promise for elucidating transport mechanics and pattern-forming instabilities, but require detailed knowledge of micro-scale processes and are computationally expensive. An alternative approach is to begin with a reasonable MFT, and then add higher-order terms that capture the statistical dynamics of fluctuations. In either case, moving beyond zeroth-order geomorphology requires a careful examination of the origins and structure of transport “noise”. I will attempt to show how studying the signal in noise can both reveal interesting new physics, and also help to formalize the applicability of geomorphic

  6. Zeroth-order design report for the next linear collider. Volume 2

    SciTech Connect

    Raubenheimer, T.O.

    This Zeroth-Order Design Report (ZDR) for the Next Linear Collider (NLC) has been completed as a feasibility study for a TeV-scale linear collider that incorporates a room-temperature accelerator powered by rf microwaves at 11.424 GHz--similar to that presently used in the SLC, but at four times the rf frequency. The purpose of this study is to examine the complete systems of such a collider, to understand how the parts fit together, and to make certain that every required piece has been included. The ``design`` presented here is not fully engineered in any sense, but to be assured that the NLCmore » can be built, attention has been given to a number of critical components and issues that present special challenges. More engineering and development of a number of mechanical and electrical systems remain to be done, but the conclusion of this study is that indeed the NLC is technically feasible and can be expected to reach the performance levels required to perform research at the TeV energy scale. Volume II covers the following: collimation systems; IP switch and big bend; final focus; the interaction region; multiple bunch issues; control systems; instrumentation; machine protection systems; NLC reliability considerations; NLC conventional facilities. Also included are four appendices on the following topics: An RF power source upgrade to the NLC; a second interaction region for gamma-gamma, gamma-electron; ground motion: theory and measurement; and beam-based feedback: theory and implementation.« less

  7. A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian—Formulation and applications

    NASA Astrophysics Data System (ADS)

    Filatov, Michael; Cremer, Dieter

    2005-01-01

    A simple modification of the zeroth-order regular approximation (ZORA) in relativistic theory is suggested to suppress its erroneous gauge dependence to a high level of approximation. The method, coined gauge-independent ZORA (ZORA-GI), can be easily installed in any existing nonrelativistic quantum chemical package by programming simple one-electron matrix elements for the quasirelativistic Hamiltonian. Results of benchmark calculations obtained with ZORA-GI at the Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2) level for dihalogens X2 (X=F,Cl,Br,I,At) are in good agreement with the results of four-component relativistic calculations (HF level) and experimental data (MP2 level). ZORA-GI calculations based on MP2 or coupled-cluster theory with single and double perturbations and a perturbative inclusion of triple excitations [CCSD(T)] lead to accurate atomization energies and molecular geometries for the tetroxides of group VIII elements. With ZORA-GI/CCSD(T), an improved estimate for the atomization energy of hassium (Z=108) tetroxide is obtained.

  8. Zeroth order regular approximation approach to electric dipole moment interactions of the electron.

    PubMed

    Gaul, Konstantin; Berger, Robert

    2017-07-07

    A quasi-relativistic two-component approach for an efficient calculation of P,T-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

  9. Zeroth order regular approximation approach to electric dipole moment interactions of the electron

    NASA Astrophysics Data System (ADS)

    Gaul, Konstantin; Berger, Robert

    2017-07-01

    A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

  10. Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

    SciTech Connect

    Green, Timothy F. G., E-mail: tim.green@materials.ox.ac.uk; Yates, Jonathan R., E-mail: jonathan.yates@materials.ox.ac.uk

    2014-06-21

    We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft pseudopotentials is allowed by extending the projector augmented wave (PAW) method of Joyce et al. [J. Chem. Phys. 127, 204107 (2007)]. We benchmark it against existing local-orbital quantum chemical calculations and experiments for small molecules containing light elements, with good agreement. Scalar-relativistic effects are included at the zeroth-order regular approximation level of theory and benchmarked against existing local-orbital quantum chemical calculations and experiments for a number of small molecules containing themore » heavy row six elements W, Pt, Hg, Tl, and Pb, with good agreement. Finally, {sup 1}J(P-Ag) and {sup 2}J(P-Ag-P) couplings are calculated in some larger molecular crystals and compared against solid-state NMR experiments. Some remarks are also made as to improving the numerical stability of dipole perturbations using PAW.« less

  11. Zeroth-order design report for the next linear collider. Volume 1

    SciTech Connect

    Raubenheimer, T.O.

    1996-05-01

    This Zeroth Order Design Report (ZDR) for the Next Linear Collider (NLC) has been completed as a feasibility study for a TeV-scale linear collider that incorporates a room-temperature accelerator powered by rf microwaves at 11.424 GHz--similar to that presently used in the SLC, but at four times the rf frequency. The purpose of this study is to examine the complete systems of such a collider, to understand how the parts fit together, and to make certain that every required piece has been included. The design presented here is not fully engineered in any sense, but to be assured that themore » NLC can be built, attention has been given to a number of critical components and issues that present special challenges. More engineering and development of a number of mechanical and electrical systems remain to be done, but the conclusion of this study is that indeed the NLC is technically feasible and can be expected to reach the performance levels required to perform research at the TeV energy scale. Volume one covers the following: the introduction; electron source; positron source; NLC damping rings; bunch compressors and prelinac; low-frequency linacs and compressors; main linacs; design and dynamics; and RF systems for main linacs.« less

  12. Analysis of forward scattering of an acoustical zeroth-order Bessel beam from rigid complicated (aspherical) structures

    NASA Astrophysics Data System (ADS)

    Li, Wei; Chai, Yingbin; Gong, Zhixiong; Marston, Philip L.

    2017-10-01

    The forward scattering from rigid spheroids and endcapped cylinders with finite length (even with a large aspect ratio) immersed in a non-viscous fluid under the illumination of an idealized zeroth-order acoustical Bessel beam (ABB) with arbitrary angles of incidence is calculated and analyzed in the implementation of the T-matrix method (TTM). Based on the present method, the incident coefficients of expansion for the incident ABB are derived and simplifying methods are proposed for the numerical accuracy and computational efficiency according to the geometrical symmetries. A home-made MATLAB software package is constructed accordingly, and then verified and validated for the ABB scattering from rigid aspherical obstacles. Several numerical examples are computed for the forward scattering from both rigid spheroids and finite cylinder, with particular emphasis on the aspect ratios, the half-cone angles of ABBs, the incident angles and the dimensionless frequencies. The rectangular patterns of target strength in the (β, θs) domain (where β is the half-cone angle of the ABB and θs is the scattered polar angle) and local/total forward scattering versus dimensionless frequency are exhibited, which could provide new insights into the physical mechanisms of Bessel beam scattering by rigid spheroids and finite cylinders. The ray diagrams in geometrical models for the scattering in the forward half-space and the optical cross-section theorem help to interpret the scattering mechanisms of ABBs. This research work may provide an alternative for the partial wave series solution under certain circumstances interacting with ABBs for complicated obstacles and benefit some related works in optics and electromagnetics.

  13. On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds.

    PubMed

    Vela, Sergi; Fumanal, Maria; Ribas-Ariño, Jordi; Robert, Vincent

    2016-04-15

    Complete active space self-consistent field theory (CASSCF) calculations and subsequent second-order perturbation theory treatment (CASPT2) are discussed in the evaluation of the spin-states energy difference (ΔH(elec)) of a series of seven spin crossover (SCO) compounds. The reference values have been extracted from a combination of experimental measurements and DFT + U calculations, as discussed in a recent article (Vela et al., Phys Chem Chem Phys 2015, 17, 16306). It is definitely proven that the critical IPEA parameter used in CASPT2 calculations of ΔH(elec), a key parameter in the design of SCO compounds, should be modified with respect to its default value of 0.25 a.u. and increased up to 0.50 a.u. The satisfactory agreement observed previously in the literature might result from an error cancellation originated in the default IPEA, which overestimates the stability of the HS state, and the erroneous atomic orbital basis set contraction of carbon atoms, which stabilizes the LS states. © 2015 Wiley Periodicals, Inc.

  14. Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals

    SciTech Connect

    Aquino, Fredy W.; Govind, Niranjan; Autschbach, Jochen

    2011-10-01

    Density functional theory (DFT) calculations of NMR chemical shifts and molecular g-tensors with Gaussian-type orbitals are implemented via second-order energy derivatives within the scalar relativistic zeroth order regular approximation (ZORA) framework. Nonhybrid functionals, standard (global) hybrids, and range-separated (Coulomb-attenuated, long-range corrected) hybrid functionals are tested. Origin invariance of the results is ensured by use of gauge-including atomic orbital (GIAO) basis functions. The new implementation in the NWChem quantum chemistry package is verified by calculations of nuclear shielding constants for the heavy atoms in HX (X=F, Cl, Br, I, At) and H2X (X = O, S, Se, Te, Po), and Temore » chemical shifts in a number of tellurium compounds. The basis set and functional dependence of g-shifts is investigated for 14 radicals with light and heavy atoms. The problem of accurately predicting F NMR shielding in UF6-nCln, n = 1 to 6, is revisited. The results are sensitive to approximations in the density functionals, indicating a delicate balance of DFT self-interaction vs. correlation. For the uranium halides, the results with the range-separated functionals are mixed.« less

  15. Is the choice of a standard zeroth-order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?

    PubMed

    Wolański, Łukasz; Grabarek, Dawid; Andruniów, Tadeusz

    2018-04-10

    To account for systematic error of CASPT2 method empirical modification of the zeroth-order Hamiltonian with Ionization Potential-Electron Affinity (IPEA) shift was introduced. The optimized IPEA value (0.25 a.u.), called standard IPEA (S-IPEA), was recommended but due to its unsatisfactory performance in multiple metallic and organic compounds it has been questioned lately as a general parameter working properly for all molecules under CASPT2 study. As we are interested in Schiff bases of retinal, an important question emerging from this conflict of choice, to use or not to use S-IPEA, is whether the introduction of the modified zeroth-order Hamiltonian into CASPT2 ansatz does really improve their energetics. To achieve this goal, we assessed an impact of the IPEA shift value, in a range of 0-0.35 a.u., on vertical excitation energies to low-lying singlet states of two protonated (RPSBs) and two unprotonated (RSBs) Schiff bases of retinal for which experimental data in gas phase are available. In addition, an effect of geometry, basis set, and active space on computed VEEs is also reported. We find, that for these systems, the choice of S-IPEA significantly overestimates both S 0 →S 1 and S 0 →S 2 energies and the best theoretical estimate, in reference to the experimental data, is provided with either unmodified zeroth-order Hamiltonian or small value of the IPEA shift in a range of 0.05-0.15 a.u., depending on active space and basis set size, equilibrium geometry, and character of the excited state. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  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. Zeroth-order phase-contrast technique.

    PubMed

    Pizolato, José Carlos; Cirino, Giuseppe Antonio; Gonçalves, Cristhiane; Neto, Luiz Gonçalves

    2007-11-01

    What we believe to be a new phase-contrast technique is proposed to recover intensity distributions from phase distributions modulated by spatial light modulators (SLMs) and binary diffractive optical elements (DOEs). The phase distribution is directly transformed into intensity distributions using a 4f optical correlator and an iris centered in the frequency plane as a spatial filter. No phase-changing plates or phase dielectric dots are used as a filter. This method allows the use of twisted nematic liquid-crystal televisions (LCTVs) operating in the real-time phase-mostly regime mode between 0 and p to generate high-intensity multiple beams for optical trap applications. It is also possible to use these LCTVs as input SLMs for optical correlators to obtain high-intensity Fourier transform distributions of input amplitude objects.

  18. ASTRONOMY: Neighborhood Gamma Ray Burst Boosts Theory.

    PubMed

    Schilling, G

    2000-07-07

    Titanic explosions that emit powerful flashes of energetic gamma rays are one of astronomy's hottest mysteries. Now an analysis of the nearest gamma ray burst yet detected has added weight to the popular theory that they are expelled during the death throes of supermassive stars.

  19. Cosmic ray diffusion: Report of the Workshop in Cosmic Ray Diffusion Theory

    NASA Technical Reports Server (NTRS)

    Birmingham, T. J.; Jones, F. C.

    1975-01-01

    A workshop in cosmic ray diffusion theory was held at Goddard Space Flight Center on May 16-17, 1974. Topics discussed and summarized are: (1) cosmic ray measurements as related to diffusion theory; (2) quasi-linear theory, nonlinear theory, and computer simulation of cosmic ray pitch-angle diffusion; and (3) magnetic field fluctuation measurements as related to diffusion theory.

  20. X-ray bursts: Observation versus theory

    NASA Technical Reports Server (NTRS)

    Lewin, W. H. G.

    1981-01-01

    Results of various observations of common type I X-ray bursts are discussed with respect to the theory of thermonuclear flashes in the surface layers of accreting neutron stars. Topics covered include burst profiles; irregular burst intervals; rise and decay times and the role of hydrogen; the accuracy of source distances; accuracy in radii determination; radius increase early in the burst; the super Eddington limit; temperatures at burst maximum; and the role of the magnetic field.

  1. Theory of Gamma-Ray Burst Sources

    NASA Astrophysics Data System (ADS)

    Ramirez-Ruiz, Enrico

    In the sections which follow, we shall be concerned predominantly with the theory of γ-ray burst sources. If the concepts there proposed are indeed relevant to an understanding of the nature of these sources, then their existence becomes inextricably linked to the metabolic pathways through which gravity, spin, and energy can combine to form collimated, ultrarelativistic outflows. These threads are few and fragile, as we are still wrestling with trying to understand non-relativistic processes, most notably those associated with the electromagnetic field and gas dynamics. If we are to improve our picture-making we must make more and stronger ties of physical theory. But in reconstructing the creature, we must be guided by our eyes and their extensions. In this introductory section we have therefore attempted to summarise the observed properties of these ultra-energetic phenomena.

  2. Gamma-ray burst theory after Swift.

    PubMed

    Piran, Tsvi; Fan, Yi-Zhong

    2007-05-15

    Afterglow observations in the pre-Swift era confirmed to a large extend the relativistic blast wave model for gamma-ray bursts (GRBs). Together with the observations of properties of host galaxies and the association with (type Ic) SNe, this has led to the generally accepted collapsar origin of long GRBs. However, most of the afterglow data was collected hours after the burst. The X-ray telescope and the UV/optical telescope onboard Swift are able to slew to the direction of a burst in real time and record the early broadband afterglow light curves. These observations, and in particular the X-ray observations, resulted in many surprises. While we have anticipated a smooth transition from the prompt emission to the afterglow, many observed that early light curves are drastically different. We review here how these observations are changing our understanding of GRBs.

  3. X-Ray Simulator Theory Support

    DTIC Science & Technology

    1993-11-01

    the pulse power elements in existing and future DNA flash x-ray simulators, in particular DECADE. The pulse power for this machine is based on...usually requires usage at less than the radiation the longer the radiation pulse. full power . Energy delivered to the plasma load is converted into...on the Proto II generator sured with ap-i-n diode filtered with 25 pm ofaluminum; the TABLE 1. Nominal parameters for some pulse power generators used

  4. Gamma-ray burst theory: Back to the drawing board

    NASA Technical Reports Server (NTRS)

    Harding, Alice K.

    1994-01-01

    Gamma-ray bursts have always been intriguing sources to study in terms of particle acceleration, but not since their discovery two decades ago has the theory of these objects been in such turmoil. Prior to the launch of Compton Gamma-Ray Observatory and observations by Burst and Transient Source Experiment (BATSE), there was strong evidence pointing to magnetized Galactic neutron stars as the sources of gamma-ray bursts. However, since BATSE the observational picture has changed dramatically, requiring much more distant and possibly cosmological sources. I review the history of gamma-ray burst theory from the era of growing consensus for nearby neutron stars to the recent explosion of halo and cosmological models and the impact of the present confusion on the particle acceleration problem.

  5. Theory of magnetic cataclysmic binary X-ray sources

    NASA Technical Reports Server (NTRS)

    Lamb, Don Q.

    1988-01-01

    The theory of magnetic cataclysmic binary X-ray sources is reviewed. The physics of the accretion torque for disk and for stream accretion is described, and the magnetic field strengths of DQ Her stars inferred from their spin behavior and of AM Her stars from direct measurement are discussed. The implications of disk and stream accretion for the geometry of the emission region and for the X-ray pulse profiles are considered. The physicl properties of the X-ray emission region and the expected infrared, optical, soft X-ray, and hard X-ray spectra are described. The orientations of the magnetic moment in AM Her stars inferred from the circular and linear polarization of the optical light and the optical light curve are commented on.

  6. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions

    SciTech Connect

    Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu

    2015-05-28

    Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidationmore » of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.« less

  7. Peripatetic and Euclidean theories of the visual ray.

    PubMed

    Jones, A

    1994-01-01

    The visual ray of Euclid's Optica is endowed with properties that reveal the concept to be an abstraction of a specific physical account of vision. The evolution of a physical theory of vision compatible with the Euclidean model can be traced in Peripatetic writings of the late fourth and third centuries B.C.

  8. A new theory for X-ray diffraction.

    PubMed

    Fewster, Paul F

    2014-05-01

    This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the `Bragg position' even if the `Bragg condition' is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many `Bragg positions'. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on `Bragg-type' scatter. The role of dynamical effects (extinction etc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the `background'. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models.

  9. Ray-optical theory of broadband partially coherent emission

    NASA Astrophysics Data System (ADS)

    Epstein, Ariel; Tessler, Nir; Einziger, Pinchas D.

    2013-04-01

    We present a rigorous formulation of the effects of spectral broadening on emission of partially coherent source ensembles embedded in multilayered formations with arbitrarily shaped interfaces, provided geometrical optics is valid. The resulting ray-optical theory, applicable to a variety of optical systems from terahertz lenses to photovoltaic cells, quantifies the fundamental interplay between bandwidth and layer dimensions, and sheds light on common practices in optical analysis of statistical fields, e.g., disregarding multiple reflections or neglecting interference cross terms.

  10. Theory and optical design of x-ray echo spectrometers

    DOE PAGES

    Shvyd'ko, Yuri

    2017-08-02

    X-ray echo spectroscopy, a space-domain counterpart of neutron spin echo, is a recently proposed inelastic x-ray scattering (IXS) technique. X-ray echo spectroscopy relies on imaging IXS spectra and does not require x-ray monochromatization. Due to this, the echo-type IXS spectrometers are broadband, and thus have a potential to simultaneously provide dramatically increased signal strength, reduced measurement times, and higher resolution compared to the traditional narrow-band scanning-type IXS spectrometers. The theory of x-ray echo spectrometers presented earlier [Yu. Shvyd'ko, Phys. Rev. Lett. 116, 080801 (2016)] is developed here further with a focus on questions of practical importance, which could facilitate opticalmore » design and assessment of the feasibility and performance of the echo spectrometers. Among others, the following questions are addressed: spectral resolution, refocusing condition, echo spectrometer tolerances, refocusing condition adjustment, effective beam size on the sample, spectral window of imaging and scanning range, impact of the secondary source size on the spectral resolution, angular dispersive optics, focusing and collimating optics, and detector's spatial resolution. In conclusion, examples of optical designs and characteristics of echo spectrometers with 1-meV and 0.1-meV resolutions are presented.« less

  11. Theory and optical design of x-ray echo spectrometers

    SciTech Connect

    Shvyd'ko, Yuri

    X-ray echo spectroscopy, a space-domain counterpart of neutron spin echo, is a recently proposed inelastic x-ray scattering (IXS) technique. X-ray echo spectroscopy relies on imaging IXS spectra and does not require x-ray monochromatization. Due to this, the echo-type IXS spectrometers are broadband, and thus have a potential to simultaneously provide dramatically increased signal strength, reduced measurement times, and higher resolution compared to the traditional narrow-band scanning-type IXS spectrometers. The theory of x-ray echo spectrometers presented earlier [Yu. Shvyd'ko, Phys. Rev. Lett. 116, 080801 (2016)] is developed here further with a focus on questions of practical importance, which could facilitate opticalmore » design and assessment of the feasibility and performance of the echo spectrometers. Among others, the following questions are addressed: spectral resolution, refocusing condition, echo spectrometer tolerances, refocusing condition adjustment, effective beam size on the sample, spectral window of imaging and scanning range, impact of the secondary source size on the spectral resolution, angular dispersive optics, focusing and collimating optics, and detector's spatial resolution. In conclusion, examples of optical designs and characteristics of echo spectrometers with 1-meV and 0.1-meV resolutions are presented.« less

  12. Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method

    NASA Astrophysics Data System (ADS)

    Jeanmairet, Guillaume; Sharma, Sandeep; Alavi, Ali

    2017-01-01

    In this article we report a stochastic evaluation of the recently proposed multireference linearized coupled cluster theory [S. Sharma and A. Alavi, J. Chem. Phys. 143, 102815 (2015)]. In this method, both the zeroth-order and first-order wavefunctions are sampled stochastically by propagating simultaneously two populations of signed walkers. The sampling of the zeroth-order wavefunction follows a set of stochastic processes identical to the one used in the full configuration interaction quantum Monte Carlo (FCIQMC) method. To sample the first-order wavefunction, the usual FCIQMC algorithm is augmented with a source term that spawns walkers in the sampled first-order wavefunction from the zeroth-order wavefunction. The second-order energy is also computed stochastically but requires no additional overhead outside of the added cost of sampling the first-order wavefunction. This fully stochastic method opens up the possibility of simultaneously treating large active spaces to account for static correlation and recovering the dynamical correlation using perturbation theory. The method is used to study a few benchmark systems including the carbon dimer and aromatic molecules. We have computed the singlet-triplet gaps of benzene and m-xylylene. For m-xylylene, which has proved difficult for standard complete active space self consistent field theory with perturbative correction, we find the singlet-triplet gap to be in good agreement with the experimental values.

  13. Using Gagne's theory to teach chest X-ray interpretation.

    PubMed

    Belfield, Jane

    2010-03-01

    as a Radiologist providing teaching for medical students and junior doctors, I have spent time devising lesson plans. It is vital to know the aims and objectives prior to teaching sessions in order that the students benefit as much as possible. This article describes a lesson plan for interpretation of a chest X-Ray using a theory described by Robert Gagne. Gagne developed a model of instructional design, which provides information and interaction to enhance the learning process. This model is based on nine instructional events used during a teaching session. These are: gaining attention, informing the learner of the objective, stimulating recall of prior material, presenting the stimulus material, providing learning guidance, eliciting the performance, providing feedback, assessing the performance and enhancing retention and transfer. this article uses the nine points described by Gagne and describes a model of how to teach chest X-ray interpretation. Each of Gagne's points is illustrated with a specific example of how this would fit into the Radiology teaching session. Gagne's theory of instructional design can be adapted depending on the subject being taught. It is useful, both for the teacher and the student, to prepare a lesson plan in advance with knowledge of required aims and objectives. Having run teaching sessions which use Gagne's theory, students have given very positive feedback and as a teacher I found the lesson ran more smoothly. Blackwell Publishing Ltd 2010.

  14. A new theory for X-ray diffraction

    PubMed Central

    Fewster, Paul F.

    2014-01-01

    This article proposes a new theory of X-ray scattering that has particular relevance to powder diffraction. The underlying concept of this theory is that the scattering from a crystal or crystallite is distributed throughout space: this leads to the effect that enhanced scatter can be observed at the ‘Bragg position’ even if the ‘Bragg condition’ is not satisfied. The scatter from a single crystal or crystallite, in any fixed orientation, has the fascinating property of contributing simultaneously to many ‘Bragg positions’. It also explains why diffraction peaks are obtained from samples with very few crystallites, which cannot be explained with the conventional theory. The intensity ratios for an Si powder sample are predicted with greater accuracy and the temperature factors are more realistic. Another consequence is that this new theory predicts a reliability in the intensity measurements which agrees much more closely with experimental observations compared to conventional theory that is based on ‘Bragg-type’ scatter. The role of dynamical effects (extinction etc.) is discussed and how they are suppressed with diffuse scattering. An alternative explanation for the Lorentz factor is presented that is more general and based on the capture volume in diffraction space. This theory, when applied to the scattering from powders, will evaluate the full scattering profile, including peak widths and the ‘background’. The theory should provide an increased understanding of the reliability of powder diffraction measurements, and may also have wider implications for the analysis of powder diffraction data, by increasing the accuracy of intensities predicted from structural models. PMID:24815975

  15. Ray-theory approach to electrical-double-layer interactions.

    PubMed

    Schnitzer, Ory

    2015-02-01

    A novel approach is presented for analyzing the double-layer interaction force between charged particles in electrolyte solution, in the limit where the Debye length is small compared with both interparticle separation and particle size. The method, developed here for two planar convex particles of otherwise arbitrary geometry, yields a simple asymptotic approximation limited to neither small zeta potentials nor the "close-proximity" assumption underlying Derjaguin's approximation. Starting from the nonlinear Poisson-Boltzmann formulation, boundary-layer solutions describing the thin diffuse-charge layers are asymptotically matched to a WKBJ expansion valid in the bulk, where the potential is exponentially small. The latter expansion describes the bulk potential as superposed contributions conveyed by "rays" emanating normally from the boundary layers. On a special curve generated by the centers of all circles maximally inscribed between the two particles, the bulk stress-associated with the ray contributions interacting nonlinearly-decays exponentially with distance from the center of the smallest of these circles. The force is then obtained by integrating the traction along this curve using Laplace's method. We illustrate the usefulness of our theory by comparing it, alongside Derjaguin's approximation, with numerical simulations in the case of two parallel cylinders at low potentials. By combining our result and Derjaguin's approximation, the interaction force is provided at arbitrary interparticle separations. Our theory can be generalized to arbitrary three-dimensional geometries, nonideal electrolyte models, and other physical scenarios where exponentially decaying fields give rise to forces.

  16. Inelastic losses in X-ray absorption theory

    NASA Astrophysics Data System (ADS)

    Campbell, Luke Whalin

    There is a surprising lack of many body effects observed in XAS (X-ray Absorption Spectroscopy) experiments. While collective excitations and other satellite effects account for between 20% and 40% of the spectral weight of the core hole and photoelectron excitation spectrum, the only commonly observed many body effect is a relatively structureless amplitude reduction to the fine structure, typically no more than a 10% effect. As a result, many particle effects are typically neglected in the XAS codes used to predict and interpret modern experiments. To compensate, the amplitude reduction factor is simply fitted to experimental data. In this work, a quasi-boson model is developed to treat the case of XAS, when the system has both a photoelectron and a core hole. We find that there is a strong interference between the extrinsic and intrinsic losses. The interference reduces the excitation amplitudes at low energies where the core hole and photo electron induced excitations tend to cancel. At high energies, the interference vanishes, and the theory reduces to the sudden approximation. The x-ray absorption spectrum including many-body excitations is represented by a convolution of the one-electron absorption spectrum with an energy dependent spectral function. The latter has an asymmetric quasiparticle peak and broad satellite structure. The net result is a phasor sum, which yields the many body amplitude reduction and phase shift of the fine structure oscillations (EXAFS), and possibly additional satellite structure. Calculations for several cases of interest are found to be in reasonable agreement with experiment. Edge singularity effects and deviations from the final state rule arising from this theory are also discussed. The ab initio XAS code FEFF has been extended for calculations of the many body amplitude reduction and phase shift in x-ray spectroscopies. A new broadened plasmon pole self energy is added. The dipole matrix elements are modified to include a

  17. How calibration and reference spectra affect the accuracy of absolute soft X-ray solar irradiance measured by the SDO/EVE/ESP during high solar activity

    NASA Astrophysics Data System (ADS)

    Didkovsky, Leonid; Wieman, Seth; Woods, Thomas

    2016-10-01

    The Extreme ultraviolet Spectrophotometer (ESP), one of the channels of SDO's Extreme ultraviolet Variability Experiment (EVE), measures solar irradiance in several EUV and soft x-ray (SXR) bands isolated using thin-film filters and a transmission diffraction grating, and includes a quad-diode detector positioned at the grating zeroth-order to observe in a wavelength band from about 0.1 to 7.0 nm. The quad diode signal also includes some contribution from shorter wavelength in the grating's first-order and the ratio of zeroth-order to first-order signal depends on both source geometry, and spectral distribution. For example, radiometric calibration of the ESP zeroth-order at the NIST SURF BL-2 with a near-parallel beam provides a different zeroth-to-first-order ratio than modeled for solar observations. The relative influence of "uncalibrated" first-order irradiance during solar observations is a function of the solar spectral irradiance and the locations of large Active Regions or solar flares. We discuss how the "uncalibrated" first-order "solar" component and the use of variable solar reference spectra affect determination of absolute SXR irradiance which currently may be significantly overestimated during high solar activity.

  18. Discovery of X-Ray Emission from the Crab Pulsar at Pulse Minimum

    NASA Technical Reports Server (NTRS)

    Tennant, Allyn F.; Becker, Werner; Juda, Michael X.; Elsner, Ronald F.; Kolodziejczak, Jeffery J.; Murray, Stephen S.; ODell, Stephen L.; Paerels, Frits; Swartz, Douglas A.; Shibazaki, Noriaki; hide

    1999-01-01

    The Chandra X-ray Observatory observed the Crab Nebula and Pulsar using the Low-Energy Transmission Grating (LETG) with the High-Resolution Camera (HRC). Time-resolved zeroth-order images reveal that the pulsar emits x rays at all pulse phases. Analysis of the flux at minimum -- most likely nonthermal in origin -- places an upper limit (T(sub infinity) < 2.1 MK) on the surface temperature of the underlying neutron star. In addition, analysis of the pulse profile appears to confirm the absolute timing of the Observatory to within about 0.2 ms.

  19. Discovery of X-Ray Emission from the Crab Pulsar at Pulse Minimum

    NASA Technical Reports Server (NTRS)

    Tennant, Allyn F.; Becker, Werner; Juda, Michael; Elsner, Ronald F.; Kolodziejczak, Jeffery J.; Murray, Stephen S.; ODell, Stephen L.; Paerels, Frits; Swartz, Douglas A.

    2001-01-01

    The Chandra X-Ray Observatory observed the Crab pulsar using the Low-Energy Transmission Grating with the High-Resolution Camera. Time-resolved zeroth-order images reveal that the pulsar emits X-rays at all pulse phases. Analysis of the flux at minimum - most likely non-thermal in origin - places an upper limit (T(sub infinity) < 2.1 MK) on the surface temperature of the underlying neutron star. In addition, analysis of the pulse profile establishes that the error in the Chandra-determined absolute time is quite small, -0.2 +/- 0.1 ms.

  20. Observation and theory of X-ray mirages

    PubMed Central

    Magnitskiy, Sergey; Nagorskiy, Nikolay; Faenov, Anatoly; Pikuz, Tatiana; Tanaka, Mamoko; Ishino, Masahiko; Nishikino, Masaharu; Fukuda, Yuji; Kando, Masaki; Kawachi, Tetsuya; Kato, Yoshiaki

    2013-01-01

    The advent of X-ray lasers allowed the realization of compact coherent soft X-ray sources, thus opening the way to a wide range of applications. Here we report the observation of unexpected concentric rings in the far-field beam profile at the output of a two-stage plasma-based X-ray laser, which can be considered as the first manifestation of a mirage phenomenon in X-rays. We have developed a method of solving the Maxwell–Bloch equations for this problem, and find that the experimentally observed phenomenon is due to the emergence of X-ray mirages in the plasma amplifier, appearing as phase-matched coherent virtual point sources. The obtained results bring a new insight into the physical nature of amplification of X-ray radiation in laser-induced plasma amplifiers and open additional opportunities for X-ray plasma diagnostics and extreme ultraviolet lithography. PMID:23733009

  1. Observation and theory of X-ray mirages.

    PubMed

    Magnitskiy, Sergey; Nagorskiy, Nikolay; Faenov, Anatoly; Pikuz, Tatiana; Tanaka, Mamoko; Ishino, Masahiko; Nishikino, Masaharu; Fukuda, Yuji; Kando, Masaki; Kawachi, Tetsuya; Kato, Yoshiaki

    2013-01-01

    The advent of X-ray lasers allowed the realization of compact coherent soft X-ray sources, thus opening the way to a wide range of applications. Here we report the observation of unexpected concentric rings in the far-field beam profile at the output of a two-stage plasma-based X-ray laser, which can be considered as the first manifestation of a mirage phenomenon in X-rays. We have developed a method of solving the Maxwell-Bloch equations for this problem, and find that the experimentally observed phenomenon is due to the emergence of X-ray mirages in the plasma amplifier, appearing as phase-matched coherent virtual point sources. The obtained results bring a new insight into the physical nature of amplification of X-ray radiation in laser-induced plasma amplifiers and open additional opportunities for X-ray plasma diagnostics and extreme ultraviolet lithography.

  2. Quantum theory for 1D X-ray free electron laser

    NASA Astrophysics Data System (ADS)

    Anisimov, Petr M.

    2018-06-01

    Classical 1D X-ray Free Electron Laser (X-ray FEL) theory has stood the test of time by guiding FEL design and development prior to any full-scale analysis. Future X-ray FELs and inverse-Compton sources, where photon recoil approaches an electron energy spread value, push the classical theory to its limits of applicability. After substantial efforts by the community to find what those limits are, there is no universally agreed upon quantum approach to design and development of future X-ray sources. We offer a new approach to formulate the quantum theory for 1D X-ray FELs that has an obvious connection to the classical theory, which allows for immediate transfer of knowledge between the two regimes. We exploit this connection in order to draw quantum mechanical conclusions about the quantum nature of electrons and generated radiation in terms of FEL variables.

  3. Quantum theory for 1D X-ray free electron laser

    DOE PAGES

    Anisimov, Petr Mikhaylovich

    2017-09-19

    Classical 1D X-ray Free Electron Laser (X-ray FEL) theory has stood the test of time by guiding FEL design and development prior to any full-scale analysis. Future X-ray FELs and inverse-Compton sources, where photon recoil approaches an electron energy spread value, push the classical theory to its limits of applicability. After substantial efforts by the community to find what those limits are, there is no universally agreed upon quantum approach to design and development of future X-ray sources. We offer a new approach to formulate the quantum theory for 1D X-ray FELs that has an obvious connection to the classicalmore » theory, which allows for immediate transfer of knowledge between the two regimes. In conclusion, we exploit this connection in order to draw quantum mechanical conclusions about the quantum nature of electrons and generated radiation in terms of FEL variables.« less

  4. Gamma ray bursts: Current status of observations and theory

    NASA Technical Reports Server (NTRS)

    Meegan, Charles A.

    1990-01-01

    Gamma ray bursts display a wide range of temporal and spectral characteristics, but typically last several seconds and emit most of their energy in a low energy, gamma ray region. The burst sources appear to be isotropically distributed on the sky. Several lines of evidence suggest magnetic neutron stars as sources for bursts. A variety of energy sources and emission mechanisms are proposed.

  5. Relativistic (SR-ZORA) quantum theory of atoms in molecules properties.

    PubMed

    Anderson, James S M; Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W

    2017-01-15

    The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density-functional theory at both the nonrelativistic level and using the scalar relativistic zeroth-order regular approximation. Relativistic effects on the QTAIM properties and topology of the electron density can be significant for chemical systems with heavy atoms. It is important, therefore, to use the appropriate relativistic treatment of QTAIM (Anderson and Ayers, J. Phys. Chem. 2009, 115, 13001) when treating systems with heavy atoms. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  6. Gamma ray bursts: Current status of observations and theory

    NASA Technical Reports Server (NTRS)

    Meegan, Charles A.

    1990-01-01

    Gamma-ray bursts display a wide range of temporal and spectral characteristics, but typically last several seconds and emit most of their energy in the low-energy gamma-ray region. The burst sources appear to be isotropically distributed on the sky. Several lines of evidence suggest magnetic neutron stars as sources for bursts. A variety of energy sources and emission mechanisms were proposed.

  7. Application of ray theory to propagation of low frequency noise from wind turbines

    NASA Technical Reports Server (NTRS)

    Hawkins, James A.

    1987-01-01

    Ray theory is used to explain data from two experiments (1985 and 1985) on the propagation of low frequency sound generated by the WTS-4 wind turbine. Emphasis is on downwind data, but some upwind measurements taken during the 1985 experiment are also considered. General ray theory for a moving medium is reviewed and ray equations obtained. Restrictions are introduced simplifying the equations and permitting the use of a ray theory program MEDUSA, the computed propagation loss curve of which is compared to the measurements. Good qualitative agreement is obtained with 1984 downwind data. The results indicate that the downwind sound field is that of a near-ground sound channel. Although more scatter is seen in the 1985 data, agreement between theory and data is also good. In particular, the position and magnitude of the jump in the sound levels associated with the beginning of the sound channel is correctly predicted. The theoretical explanation of the upwind data is less successful. Ray theory calculations indicate the formation of a shadow zone that, in fact, does not occur. While no sharp shadow zone is apparent in the data, the general expectation (based on ray theory) that sound levels should be much reduced upwind is confirmed by the data.

  8. A general theory of interference fringes in x-ray phase grating imaging.

    PubMed

    Yan, Aimin; Wu, Xizeng; Liu, Hong

    2015-06-01

    The authors note that the concept of the Talbot self-image distance in x-ray phase grating interferometry is indeed not well defined for polychromatic x-rays, because both the grating phase shift and the fractional Talbot distances are all x-ray wavelength-dependent. For x-ray interferometry optimization, there is a need for a quantitative theory that is able to predict if a good intensity modulation is attainable at a given grating-to-detector distance. In this work, the authors set out to meet this need. In order to apply Fourier analysis directly to the intensity fringe patterns of two-dimensional and one-dimensional phase grating interferometers, the authors start their derivation from a general phase space theory of x-ray phase-contrast imaging. Unlike previous Fourier analyses, the authors evolved the Wigner distribution to obtain closed-form expressions of the Fourier coefficients of the intensity fringes for any grating-to-detector distance, even if it is not a fractional Talbot distance. The developed theory determines the visibility of any diffraction order as a function of the grating-to-detector distance, the phase shift of the grating, and the x-ray spectrum. The authors demonstrate that the visibilities of diffraction orders can serve as the indicators of the underlying interference intensity modulation. Applying the theory to the conventional and inverse geometry configurations of single-grating interferometers, the authors demonstrated that the proposed theory provides a quantitative tool for the grating interferometer optimization with or without the Talbot-distance constraints. In this work, the authors developed a novel theory of the interference intensity fringes in phase grating x-ray interferometry. This theory provides a quantitative tool in design optimization of phase grating x-ray interferometers.

  9. Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula

    NASA Technical Reports Server (NTRS)

    Weisskopf, Martin C.; Hester, J. Jeff; Tennant, Allyn F.; Elsner, Ronald F.; Schulz, Norbert S.; Marshall, Herman L.; Karovska, Margarita; Nichols, Joy S.; Swartz, Douglas A.; Kolodziejczak, Jeffery J.

    2000-01-01

    The Chandra X-Ray Observatory observed the Crab Nebula and pulsar during orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) readout by the Advanced Charge Coupled Devices (CCD) Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray inner ring within the X-ray torus, the suggestion of a hollow-tube structure for the torus, and X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the nebula.

  10. Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula.

    PubMed

    Weisskopf; Hester; Tennant; Elsner; Schulz; Marshall; Karovska; Nichols; Swartz; Kolodziejczak; O'Dell

    2000-06-20

    The Chandra X-Ray Observatory observed the Crab Nebula and pulsar during orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) readout by the Advanced CCD Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray inner ring within the X-ray torus, the suggestion of a hollow-tube structure for the torus, and X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the nebula.

  11. Diffuse cosmic gamma rays: Present status of theory and observation

    NASA Technical Reports Server (NTRS)

    Stecker, F. W.

    1972-01-01

    Positive diffuse gamma ray flux measurements now exist for energies up to the 100 MeV range. The totality of the observations in the 0.001 to 100 MeV range follow an E to the minus 2nd power trend in the differential isotropic photon spectrum but significant features appear. Possible theoretical interpretations of these features are discussed. New results on the diffuse flux from the galaxy substantiate the pion-decay origin hypothesis for gamma radiation above 100 MeV.

  12. Ray-splitting correction to the Weyl formula: Experiment versus theory

    NASA Astrophysics Data System (ADS)

    Blumel, Reinhold

    2004-03-01

    Ray splitting is a phenomenon we are all familiar with: A light ray hitting a water surface at an angle is split into a transmitted and a reflected ray. Ray splitting is not restricted to light and water, but occurs generally in all wave systems in which the properties of the propagation medium change rapidly on the scale of a wave length. It was predicted by Prange et al. [Phys. Rev. E 53, 207 (1996)] that ray splitting produces universal corrections to the Weyl formula, i.e. the average density of states. Following a brief review of Weyl's theory and the theory of ray splitting, this talk presents recent results of a first experimental confirmation of the existence of ray-splitting corrections to the Weyl formula. The experiment, a quasi two-dimensional microwave cavity loaded with two dielectric bars, has been carried out by Corrie Vaa and Peter Koch at the State University of New York at Stony Brook [C. Vaa, P. M. Koch, and R. Blumel, Phys. Rev. Lett. 90, 194102 (2003)]. This research is supported by the NSF under Grant Numbers PHY-9732443, PHY-0099398 and PHY-9984075.

  13. Unified Theory for Decoding the Signals from X-Ray Florescence and X-Ray Diffraction of Mixtures.

    PubMed

    Chung, Frank H

    2017-05-01

    For research and development or for solving technical problems, we often need to know the chemical composition of an unknown mixture, which is coded and stored in the signals of its X-ray fluorescence (XRF) and X-ray diffraction (XRD). X-ray fluorescence gives chemical elements, whereas XRD gives chemical compounds. The major problem in XRF and XRD analyses is the complex matrix effect. The conventional technique to deal with the matrix effect is to construct empirical calibration lines with standards for each element or compound sought, which is tedious and time-consuming. A unified theory of quantitative XRF analysis is presented here. The idea is to cancel the matrix effect mathematically. It turns out that the decoding equation for quantitative XRF analysis is identical to that for quantitative XRD analysis although the physics of XRD and XRF are fundamentally different. The XRD work has been published and practiced worldwide. The unified theory derives a new intensity-concentration equation of XRF, which is free from the matrix effect and valid for a wide range of concentrations. The linear decoding equation establishes a constant slope for each element sought, hence eliminating the work on calibration lines. The simple linear decoding equation has been verified by 18 experiments.

  14. Combining theory and experiment for X-ray absorption spectroscopy and resonant X-ray scattering characterization of polymers

    DOE PAGES

    Su, Gregory M.; Cordova, Isvar A.; Brady, Michael A.; ...

    2016-07-04

    We present that an improved understanding of fundamental chemistry, electronic structure, morphology, and dynamics in polymers and soft materials requires advanced characterization techniques that are amenable to in situ and operando studies. Soft X-ray methods are especially useful in their ability to non-destructively provide information on specific materials or chemical moieties. Analysis of these experiments, which can be very dependent on X-ray energy and polarization, can quickly become complex. Complementary modeling and predictive capabilities are required to properly probe these critical features. Here, we present relevant background on this emerging suite of techniques. Finally, we focus on how the combinationmore » of theory and experiment has been applied and can be further developed to drive our understanding of how these methods probe relevant chemistry, structure, and dynamics in soft materials.« less

  15. On the validation of seismic imaging methods: Finite frequency or ray theory?

    DOE PAGES

    Maceira, Monica; Larmat, Carene; Porritt, Robert W.; ...

    2015-01-23

    We investigate the merits of the more recently developed finite-frequency approach to tomography against the more traditional and approximate ray theoretical approach for state of the art seismic models developed for western North America. To this end, we employ the spectral element method to assess the agreement between observations on real data and measurements made on synthetic seismograms predicted by the models under consideration. We check for phase delay agreement as well as waveform cross-correlation values. Based on statistical analyses on S wave phase delay measurements, finite frequency shows an improvement over ray theory. Random sampling using cross-correlation values identifiesmore » regions where synthetic seismograms computed with ray theory and finite-frequency models differ the most. Our study suggests that finite-frequency approaches to seismic imaging exhibit measurable improvement for pronounced low-velocity anomalies such as mantle plumes.« less

  16. Discovery of Spatial and Spectral Structure in the X-Ray Emission from the Crab Nebula

    NASA Technical Reports Server (NTRS)

    Weisskopf, M.; Hester, J. J.; Tennant, A. F.; Elsner, R. F.; Schulz, N. S.; Marshall, H. L.; Karovska, M.; Nichols, J. S.; Swartz, D. A.; Kolodziejczak, J. J.

    2000-01-01

    The Chandra X-ray Observatory observed the Crab Nebula and Pulsar During orbital calibration. Zeroth-order images with the High-Energy Transmission Grating (HETG) read-out by the Advanced CCD Imaging Spectrometer spectroscopy array (ACIS-S) show a striking richness of X-ray structure, at a resolution comparable to that of the best ground-based visible-light observations. The HETG-ACIS-S images reveal, for the first time, an X-ray knots along the inner ring and (perhaps) along the inward extension of the X-ray jet. Although complicated by instrumental effects and the brightness of the Crab Nebula, the spectrometric analysis shows systematic variations of the X-ray spectrum throughout the Nebula.

  17. Time Evolving Fission Chain Theory and Fast Neutron and Gamma-Ray Counting Distributions

    DOE PAGES

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; ...

    2015-11-01

    Here, we solve a simple theoretical model of time evolving fission chains due to Feynman that generalizes and asymptotically approaches the point model theory. The point model theory has been used to analyze thermal neutron counting data. This extension of the theory underlies fast counting data for both neutrons and gamma rays from metal systems. Fast neutron and gamma-ray counting is now possible using liquid scintillator arrays with nanosecond time resolution. For individual fission chains, the differential equations describing three correlated probability distributions are solved: the time-dependent internal neutron population, accumulation of fissions in time, and accumulation of leaked neutronsmore » in time. Explicit analytic formulas are given for correlated moments of the time evolving chain populations. The equations for random time gate fast neutron and gamma-ray counting distributions, due to randomly initiated chains, are presented. Correlated moment equations are given for both random time gate and triggered time gate counting. There are explicit formulas for all correlated moments are given up to triple order, for all combinations of correlated fast neutrons and gamma rays. The nonlinear differential equations for probabilities for time dependent fission chain populations have a remarkably simple Monte Carlo realization. A Monte Carlo code was developed for this theory and is shown to statistically realize the solutions to the fission chain theory probability distributions. Combined with random initiation of chains and detection of external quanta, the Monte Carlo code generates time tagged data for neutron and gamma-ray counting and from these data the counting distributions.« less

  18. Layered synthetic microstructures as Bragg diffractors for X rays and extreme ultraviolet - Theory and predicted performance

    NASA Technical Reports Server (NTRS)

    Underwood, J. H.; Barbee, T. W., Jr.

    1981-01-01

    The theory of X-ray diffraction by periodic structures is applied to the layered synthetic microstructures (LSMs) made possible by recent developments in thin film technology, and approximate formulas for estimating their performance are presented. A more complete computation scheme based on optical multilayer theory is also described, and it is shown that the diffracting properties may be tailored to specific applications by adjusting the refractive indices and thicknesses of the component layers. The theory may be modified to take account of imperfections in the LMS structure, and the properties of nonperiodic structures thereby computed. Structures with high integrated reflectivity constructed according to the methods defined have potential application in many areas of X-ray or EUV research and instrumentation.

  19. Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory.

    PubMed

    Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera

    2016-04-12

    The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown to be able to reproduce the potential energy surface of the chromium dimer accurately. However, for modest active space sizes, it was later shown that different definitions of the zeroth-order Hamiltonian have a large impact on the results. In this work, we revisit the system for the third time with multiconfigurational perturbation theory, now in order to increase the active space of the reference wave function. This reduces the impact of the choice of zeroth-order Hamiltonian and improves the shape of the potential energy surface significantly. We conclude by comparing our results of the dissocation energy and vibrational spectrum to those obtained from several highly accurate multiconfigurational methods and experiment. For a meaningful comparison, we used the extrapolation to the complete basis set for all methods involved.

  20. Diagnosing the dangerous demography of manta rays using life history theory.

    PubMed

    Dulvy, Nicholas K; Pardo, Sebastián A; Simpfendorfer, Colin A; Carlson, John K

    2014-01-01

    Background. The directed harvest and global trade in the gill plates of mantas, and devil rays, has led to increased fishing pressure and steep population declines in some locations. The slow life history, particularly of the manta rays, is cited as a key reason why such species have little capacity to withstand directed fisheries. Here, we place their life history and demography within the context of other sharks and rays. Methods. Despite the limited availability of data, we use life history theory and comparative analysis to estimate the intrinsic risk of extinction (as indexed by the maximum intrinsic rate of population increase r max) for a typical generic manta ray using a variant of the classic Euler-Lotka demographic model. This model requires only three traits to calculate the maximum intrinsic population growth rate r max: von Bertalanffy growth rate, annual pup production and age at maturity. To account for the uncertainty in life history parameters, we created plausible parameter ranges and propagate these uncertainties through the model to calculate a distribution of the plausible range of r max values. Results. The maximum population growth rate r max of manta ray is most sensitive to the length of the reproductive cycle, and the median r max of 0.116 year(-1) 95th percentile [0.089-0.139] is one of the lowest known of the 106 sharks and rays for which we have comparable demographic information. Discussion. In common with other unprotected, unmanaged, high-value large-bodied sharks and rays the combination of very low population growth rates of manta rays, combined with the high value of their gill rakers and the international nature of trade, is highly likely to lead to rapid depletion and potential local extinction unless a rapid conservation management response occurs worldwide. Furthermore, we show that it is possible to derive important insights into the demography extinction risk of data-poor species using well-established life history theory.

  1. Diagnosing the dangerous demography of manta rays using life history theory

    PubMed Central

    Pardo, Sebastián A.; Simpfendorfer, Colin A.; Carlson, John K.

    2014-01-01

    Background. The directed harvest and global trade in the gill plates of mantas, and devil rays, has led to increased fishing pressure and steep population declines in some locations. The slow life history, particularly of the manta rays, is cited as a key reason why such species have little capacity to withstand directed fisheries. Here, we place their life history and demography within the context of other sharks and rays. Methods. Despite the limited availability of data, we use life history theory and comparative analysis to estimate the intrinsic risk of extinction (as indexed by the maximum intrinsic rate of population increase rmax) for a typical generic manta ray using a variant of the classic Euler–Lotka demographic model. This model requires only three traits to calculate the maximum intrinsic population growth rate rmax: von Bertalanffy growth rate, annual pup production and age at maturity. To account for the uncertainty in life history parameters, we created plausible parameter ranges and propagate these uncertainties through the model to calculate a distribution of the plausible range of rmax values. Results. The maximum population growth rate rmax of manta ray is most sensitive to the length of the reproductive cycle, and the median rmax of 0.116 year−1 95th percentile [0.089–0.139] is one of the lowest known of the 106 sharks and rays for which we have comparable demographic information. Discussion. In common with other unprotected, unmanaged, high-value large-bodied sharks and rays the combination of very low population growth rates of manta rays, combined with the high value of their gill rakers and the international nature of trade, is highly likely to lead to rapid depletion and potential local extinction unless a rapid conservation management response occurs worldwide. Furthermore, we show that it is possible to derive important insights into the demography extinction risk of data-poor species using well-established life history theory

  2. The statistical kinematical theory of X-ray diffraction as applied to reciprocal-space mapping

    PubMed

    Nesterets; Punegov

    2000-11-01

    The statistical kinematical X-ray diffraction theory is developed to describe reciprocal-space maps (RSMs) from deformed crystals with defects of the structure. The general solutions for coherent and diffuse components of the scattered intensity in reciprocal space are derived. As an example, the explicit expressions for intensity distributions in the case of spherical defects and of a mosaic crystal were obtained. The theory takes into account the instrumental function of the triple-crystal diffractometer and can therefore be used for experimental data analysis.

  3. The Scherrer equation and the dynamical theory of X-ray diffraction.

    PubMed

    Muniz, Francisco Tiago Leitão; Miranda, Marcus Aurélio Ribeiro; Morilla Dos Santos, Cássio; Sasaki, José Marcos

    2016-05-01

    The Scherrer equation is a widely used tool to determine the crystallite size of polycrystalline samples. However, it is not clear if one can apply it to large crystallite sizes because its derivation is based on the kinematical theory of X-ray diffraction. For large and perfect crystals, it is more appropriate to use the dynamical theory of X-ray diffraction. Because of the appearance of polycrystalline materials with a high degree of crystalline perfection and large sizes, it is the authors' belief that it is important to establish the crystallite size limit for which the Scherrer equation can be applied. In this work, the diffraction peak profiles are calculated using the dynamical theory of X-ray diffraction for several Bragg reflections and crystallite sizes for Si, LaB6 and CeO2. The full width at half-maximum is then extracted and the crystallite size is computed using the Scherrer equation. It is shown that for crystals with linear absorption coefficients below 2117.3 cm(-1) the Scherrer equation is valid for crystallites with sizes up to 600 nm. It is also shown that as the size increases only the peaks at higher 2θ angles give good results, and if one uses peaks with 2θ > 60° the limit for use of the Scherrer equation would go up to 1 µm.

  4. Time-dependent mean-field theory for x-ray near-edge spectroscopy

    NASA Astrophysics Data System (ADS)

    Bertsch, G. F.; Lee, A. J.

    2014-02-01

    We derive equations of motion for calculating the near-edge x-ray absorption spectrum in molecules and condensed matter, based on a two-determinant approximation and Dirac's variational principle. The theory provides an exact solution for the linear response when the Hamiltonian or energy functional has only diagonal interactions in some basis. We numerically solve the equations to compare with the Mahan-Nozières-De Dominicis theory of the edge singularity in metallic conductors. Our extracted power-law exponents are similar to those of the analytic theory, but are not in quantitative agreement. The calculational method can be readily generalized to treat Kohn-Sham Hamiltonians with electron-electron interactions derived from correlation-exchange potentials.

  5. Seismic wavefield propagation in 2D anisotropic media: Ray theory versus wave-equation simulation

    NASA Astrophysics Data System (ADS)

    Bai, Chao-ying; Hu, Guang-yi; Zhang, Yan-teng; Li, Zhong-sheng

    2014-05-01

    Despite the ray theory that is based on the high frequency assumption of the elastic wave-equation, the ray theory and the wave-equation simulation methods should be mutually proof of each other and hence jointly developed, but in fact parallel independent progressively. For this reason, in this paper we try an alternative way to mutually verify and test the computational accuracy and the solution correctness of both the ray theory (the multistage irregular shortest-path method) and the wave-equation simulation method (both the staggered finite difference method and the pseudo-spectral method) in anisotropic VTI and TTI media. Through the analysis and comparison of wavefield snapshot, common source gather profile and synthetic seismogram, it is able not only to verify the accuracy and correctness of each of the methods at least for kinematic features, but also to thoroughly understand the kinematic and dynamic features of the wave propagation in anisotropic media. The results show that both the staggered finite difference method and the pseudo-spectral method are able to yield the same results even for complex anisotropic media (such as a fault model); the multistage irregular shortest-path method is capable of predicting similar kinematic features as the wave-equation simulation method does, which can be used to mutually test each other for methodology accuracy and solution correctness. In addition, with the aid of the ray tracing results, it is easy to identify the multi-phases (or multiples) in the wavefield snapshot, common source point gather seismic section and synthetic seismogram predicted by the wave-equation simulation method, which is a key issue for later seismic application.

  6. Kinetic theory of two-temperature polyatomic plasmas

    NASA Astrophysics Data System (ADS)

    Orlac'h, Jean-Maxime; Giovangigli, Vincent; Novikova, Tatiana; Roca i Cabarrocas, Pere

    2018-03-01

    We investigate the kinetic theory of two-temperature plasmas for reactive polyatomic gas mixtures. The Knudsen number is taken proportional to the square root of the mass ratio between electrons and heavy-species, and thermal non-equilibrium between electrons and heavy species is allowed. The kinetic non-equilibrium framework also requires a weak coupling between electrons and internal energy modes of heavy species. The zeroth-order and first-order fluid equations are derived by using a generalized Chapman-Enskog method. Expressions for transport fluxes are obtained in terms of macroscopic variable gradients and the corresponding transport coefficients are expressed as bracket products of species perturbed distribution functions. The theory derived in this paper provides a consistent fluid model for non-thermal multicomponent plasmas.

  7. Light ion components of the galactic cosmic rays: Nuclear interactions and transport theory

    NASA Technical Reports Server (NTRS)

    Cucinotta, F. A.; Townsend, L. W.; Wilson, J. W.; Shinn, J. L.; Badhwar, G. D.; Dubey, R. R.

    1996-01-01

    Light nuclei are present in the primary galactic cosmic rays (GCR) and are produced in thick targets due to projectile or target fragmentation from both nucleon and heavy induced reactions. In the primary GCR, He-4 is the most abundant nucleus after H-1. However, there are also a substantial fluxes of H-2 and He-3. In this paper we describe theoretical models based on quantum multiple scattering theory for the description of light ion nuclear interactions. The energy dependence of the light ion fragmentation cross section is considered with comparisons of inclusive yields and secondary momentum distributions to experiments described. We also analyze the importance of a fast component of lights ions from proton and neutron induced target fragementation. These theoretical models have been incorporated into the cosmic ray transport code HZETRN and will be used to analyze the role of shielding materials in modulating the production and the energy spectrum of light ions.

  8. Microscopic nonlinear relativistic quantum theory of absorption of powerful x-ray radiation in plasma.

    PubMed

    Avetissian, H K; Ghazaryan, A G; Matevosyan, H H; Mkrtchian, G F

    2015-10-01

    The microscopic quantum theory of plasma nonlinear interaction with the coherent shortwave electromagnetic radiation of arbitrary intensity is developed. The Liouville-von Neumann equation for the density matrix is solved analytically considering a wave field exactly and a scattering potential of plasma ions as a perturbation. With the help of this solution we calculate the nonlinear inverse-bremsstrahlung absorption rate for a grand canonical ensemble of electrons. The latter is studied in Maxwellian, as well as in degenerate quantum plasma for x-ray lasers at superhigh intensities and it is shown that one can achieve the efficient absorption coefficient in these cases.

  9. Theory of resonant x-ray emission spectra in compounds with localized f electrons

    NASA Astrophysics Data System (ADS)

    Kolorenč, Jindřich

    2018-05-01

    I discuss a theoretical description of the resonant x-ray emission spectroscopy (RXES) that is based on the Anderson impurity model. The parameters entering the model are determined from material-specific LDA+DMFT calculations. The theory is applicable across the whole f series, not only in the limits of nearly empty (La, Ce) or nearly full (Yb) valence f shell. Its performance is illustrated on the pressure-enhanced intermediate valency of elemental praseodymium. The obtained results are compared to the usual interpretation of RXES, which assumes that the spectrum is a superposition of several signals, each corresponding to one configuration of the 4f shell. The present theory simplifies to such superposition only if nearly all effects of hybridization of the 4f shell with the surrounding states are neglected. Although the assumption of negligible hybridization sounds reasonable for lanthanides, the explicit calculations show that it substantially distorts the analysis of the RXES data.

  10. Theory and preliminary experimental verification of quantitative edge illumination x-ray phase contrast tomography.

    PubMed

    Hagen, C K; Diemoz, P C; Endrizzi, M; Rigon, L; Dreossi, D; Arfelli, F; Lopez, F C M; Longo, R; Olivo, A

    2014-04-07

    X-ray phase contrast imaging (XPCi) methods are sensitive to phase in addition to attenuation effects and, therefore, can achieve improved image contrast for weakly attenuating materials, such as often encountered in biomedical applications. Several XPCi methods exist, most of which have already been implemented in computed tomographic (CT) modality, thus allowing volumetric imaging. The Edge Illumination (EI) XPCi method had, until now, not been implemented as a CT modality. This article provides indications that quantitative 3D maps of an object's phase and attenuation can be reconstructed from EI XPCi measurements. Moreover, a theory for the reconstruction of combined phase and attenuation maps is presented. Both reconstruction strategies find applications in tissue characterisation and the identification of faint, weakly attenuating details. Experimental results for wires of known materials and for a biological object validate the theory and confirm the superiority of the phase over conventional, attenuation-based image contrast.

  11. X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique.

    PubMed

    Genoni, Alessandro

    2013-07-09

    Following the X-ray constrained wave function approach proposed by Jayatilaka, we have devised a new technique that allows to extract molecular orbitals strictly localized on small molecular fragments from sets of experimental X-ray structure factors amplitudes. Since the novel strategy enables to obtain electron distributions that have quantum mechanical features and that can be easily interpreted in terms of traditional chemical concepts, the method can be also considered as a new useful tool for the determination and the analysis of charge densities from high-resolution X-ray experiments. In this paper, we describe in detail the theory of the new technique, which, in comparison to our preliminary work, has been improved both treating the effects of isotropic secondary extinctions and introducing a new protocol to halt the fitting procedure against the experimental X-ray scattering data. The performances of the novel strategy have been studied both in function of the basis-sets flexibility and in function of the quality of the considered crystallographic data. The tests performed on four different systems (α-glycine, l-cysteine, (aminomethyl)phosphonic acid and N-(trifluoromethyl)formamide) have shown that the achievement of good statistical agreements with the experimental measures mainly depends on the quality of the crystal structures (i.e., geometry positions and thermal parameters) used in the X-ray constrained calculations. Finally, given the reliable transferability of the obtained Extremely Localized Molecular Orbitals (ELMOs), we envisage to exploit the novel approach to construct new ELMOs databases suited to the development of linear-scaling methods for the refinement of macromolecular crystal structures.

  12. Relativistic cosmic-ray spectra in the fully nonlinear theory of shock acceleration

    NASA Technical Reports Server (NTRS)

    Ellison, D. C.; Eichler, D.

    1985-01-01

    The non-linear theory of shock acceleration was generalized to include wave dynamics. In the limit of rapid wave damping, it is found that a finite wave velocity tempers the acceleration of high Mach number shocks and limits the maximum compression ratio even when energy loss is important. For a given spectrum, the efficiency of relativistic particle production is essentially independent of v sub Ph. For the three families shown, the percentage of kinetic energy flux going into relativistic particles is (1) 72 percent, (2) 44 percent, and (3) 26 percent (this includes the energy loss at the upper energy cutoff). Even small v sub ph, typical of the HISM, produce quasi-universal spectra that depend only weakly on the acoustic Mach number. These spectra should be close enough to e(-2) to satisfy cosmic ray source requirements.

  13. Zeroth order Fabry-Perot resonance enabled ultra-thin perfect light absorber using percolation aluminum and silicon nanofilms

    DOE PAGES

    Mirshafieyan, Seyed Sadreddin; Luk, Ting S.; Guo, Junpeng

    2016-03-04

    Here, we demonstrated perfect light absorption in optical nanocavities made of ultra-thin percolation aluminum and silicon films deposited on an aluminum surface. The total layer thickness of the aluminum and silicon films is one order of magnitude less than perfect absorption wavelength in the visible spectral range. The ratio of silicon cavity layer thickness to perfect absorption wavelength decreases as wavelength decreases due to the increased phase delays at silicon-aluminum boundaries at shorter wavelengths. It is explained that perfect light absorption is due to critical coupling of incident wave to the fundamental Fabry-Perot resonance mode of the structure where themore » round trip phase delay is zero. Simulations were performed and the results agree well with the measurement results.« less

  14. Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

    NASA Astrophysics Data System (ADS)

    Soirat, Arnaud J. A.

    Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

  15. Anisotropy in the lowermost mantle: to the limits of ray theory (and beyond)

    NASA Astrophysics Data System (ADS)

    Nowacki, A.; Walker, A.; Wookey, J. M.; Kendall, J. M.

    2013-12-01

    It seems that the Earth's mantle flows on the order of centimetres per year, but it has thus far been impossible to directly constrain details of flow direction or magnitude through our primary means of probing the deep interior--seismic waves. Yet the presence of anisotropy in the upper and lowermost mantle presents an intriguing possibility: if this is due to lattice preferred orientation (LPO) of anisotropic minerals in response to flow, one may be able to ';invert' for the recent strain history in these regions. New mineral physics experiments and numerical modelling will help define slip systems for mantle minerals and under which conditions LPO develops, eventually removing two key current unknowns. Homogenisation techniques (e.g., viscoplastic self-consistent method) to model LPO development from strain history exist and are in active development. Models of mantle convection are increasingly complex and will in future include viscosity which depends on strain history and LPO. The key step in retrieving flow from seismic observables, therefore, is to obtain enough information about the type of anisotropy present in order to relate it to the alignment of mineral grains. Here we focus on the seismological ';worst case' of the lowermost mantle--D″--where surface waves are not available, giving the most pessimistic view of progress. The infinite frequency (ray theory) assumption is often made when forward modelling wave propagation because it allows for rapid computation. Any inversion for flow must be computationally tractable, so we must assess the applicability of this assumption. To do so, we compute the wave field making no assumptions about the symmetry of elasticity in the Earth; i.e., we permit all 21 elastic constants to vary. Calculations are performed at the same frequency as observations (0.01-0.2 Hz). We use the spectral element method, which scales well for very large calculations. In particular we use a modified version of SPECFEM3D_GLOBE which

  16. Downscattering due to Wind Outflows in Compact X-ray Sources: Theory and Interpretation

    NASA Technical Reports Server (NTRS)

    Titarchuk, Lev; Shrader, Chris

    2004-01-01

    A number of recent lines of evidence point towards the presence of hot, outflowing plasma from the central regions of compact Galactic and extragalactic X-ray sources. Additionally, it has long been noted that many of these sources exhibit an "excess" continuum component, above approx. 10 keV, usually attributed to Compton Reflection from a static medium. Motivated by these facts, as well as by recent observational constraints on the Compton reflection models - specifically apparently discrepant variability timescales for line and continuum components in some cases - we consider possible of effects of out-flowing plasma on the high-energy continuum spectra of accretion powered compact objects. We present a general formulation for photon downscattering diffusion which includes recoil and Comptonization effects due to divergence of the flow. We then develop an analytical theory for the spectral formation in such systems that allows us to derive formulae for the emergent spectrum. Finally we perform the analytical model fitting on several Galactic X-ray binaries. Objects which have been modeled with high-covering-fraction Compton reflectors, such as GS1353-64 are included in our analysis. In addition, Cyg X-3, is which is widely believed to be characterized by dense circumstellar winds with temperature of order 10(exp 6) K, provides an interesting test case. Data from INTEGRAL and RXTE covering the approx. 3 - 300 keV range are used in our analysis. We further consider the possibility that the widely noted distortion of the power-law continuum above 10 keV may in some cases be explained by these spectral softening effects.

  17. Polyphenylsilole multilayers--an insight from X-ray electron spectroscopy and density functional theory.

    PubMed

    Diller, Katharina; Ma, Yong; Luo, Yi; Allegretti, Francesco; Liu, Jianzhao; Tang, Ben Zhong; Lin, Nian; Barth, Johannes V; Klappenberger, Florian

    2015-12-14

    We present a combined investigation by means of X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy of condensed multilayers of two polyphenylsiloles, namely hexaphenylsilole (HPS) and tetraphenylsilole (TPS). Both compounds exhibit very similar spectroscopic signatures, whose interpretation is aided by density functional theory (DFT) calculations. High-resolution XPS spectra of the Si 2p and C 1s core levels of these multilayers indicate a positively charged silicon ion flanked by two negatively charged adjacent carbon atoms in the silole core of both molecules. This result is corroborated quantitatively by DFT calculations on isolated HPS (TPS) molecules, which show a natural bond orbital partial charge of +1.67 e (+1.58 e) on the silicon and -0.34 e (-0.58 e) on the two neighbouring carbon atoms in the silole ring. These charges are conserved in direct contact with a Cu(111) substrate for films of submonolayer coverage, as evidenced by the Si 2p XPS data. The C K-edge NEXAFS spectra of HPS and TPS multilayers exhibit distinct and differing features. Their main characteristics reappear in the simulated spectra and are assigned to the different inequivalent carbon species in the molecule. The angle-dependent measurements hardly reveal any dichroism, i.e., the molecular π-systems are not uniformly oriented parallel or perpendicular with respect to the surface. Changes in the growth conditions of TPS, i.e., a reduction of the substrate temperature from 240 K to 80 K during deposition, lead to a broadening of both XPS and NEXAFS signatures, as well as an upward shift of the Si 2p and C 1s binding energies, indicative of a less ordered growth mode at low temperature.

  18. A dispersion minimizing scheme for the 3-D Helmholtz equation based on ray theory

    NASA Astrophysics Data System (ADS)

    Stolk, Christiaan C.

    2016-06-01

    We develop a new dispersion minimizing compact finite difference scheme for the Helmholtz equation in 2 and 3 dimensions. The scheme is based on a newly developed ray theory for difference equations. A discrete Helmholtz operator and a discrete operator to be applied to the source and the wavefields are constructed. Their coefficients are piecewise polynomial functions of hk, chosen such that phase and amplitude errors are minimal. The phase errors of the scheme are very small, approximately as small as those of the 2-D quasi-stabilized FEM method and substantially smaller than those of alternatives in 3-D, assuming the same number of gridpoints per wavelength is used. In numerical experiments, accurate solutions are obtained in constant and smoothly varying media using meshes with only five to six points per wavelength and wave propagation over hundreds of wavelengths. When used as a coarse level discretization in a multigrid method the scheme can even be used with down to three points per wavelength. Tests on 3-D examples with up to 108 degrees of freedom show that with a recently developed hybrid solver, the use of coarser meshes can lead to corresponding savings in computation time, resulting in good simulation times compared to the literature.

  19. Theory-restricted resonant x-ray reflectometry of quantum materials

    NASA Astrophysics Data System (ADS)

    Fürsich, Katrin; Zabolotnyy, Volodymyr B.; Schierle, Enrico; Dudy, Lenart; Kirilmaz, Ozan; Sing, Michael; Claessen, Ralph; Green, Robert J.; Haverkort, Maurits W.; Hinkov, Vladimir

    2018-04-01

    The delicate interplay of competing phases in quantum materials is dominated by parameters such as the crystal field potential, the spin-orbit coupling, and, in particular, the electronic correlation strength. Whereas small quantitative variations of the parameter values can thus qualitatively change the material, these values can hitherto hardly be obtained with reasonable precision, be it theoretically or experimentally. Here we propose a solution combining resonant x-ray reflectivity (RXR) with multiplet ligand field theory (MLFT). We first perform ab initio DFT calculations within the MLFT framework to get initial parameter values, which we then use in a fit of the theoretical model to RXR. To validate our method, we apply it to NiO and SrTiO3 and obtain parameter values, which are amended by as much as 20 % compared to the ab initio results. Our approach is particularly useful to investigate topologically trivial and nontrivial correlated insulators, staggered moments in magnetically or orbitally ordered materials, and reconstructed interfaces.

  20. Detailed numerical investigation of the Bohm limit in cosmic ray diffusion theory

    SciTech Connect

    Hussein, M.; Shalchi, A., E-mail: m_hussein@physics.umanitoba.ca, E-mail: andreasm4@yahoo.com

    2014-04-10

    A standard model in cosmic ray diffusion theory is the so-called Bohm limit in which the particle mean free path is assumed to be equal to the Larmor radius. This type of diffusion is often employed to model the propagation and acceleration of energetic particles. However, recent analytical and numerical work has shown that standard Bohm diffusion is not realistic. In the present paper, we perform test-particle simulations to explore particle diffusion in the strong turbulence limit in which the wave field is much stronger than the mean magnetic field. We show that there is indeed a lower limit ofmore » the particle mean free path along the mean field. In this limit, the mean free path is directly proportional to the unperturbed Larmor radius like in the traditional Bohm limit, but it is reduced by the factor δB/B {sub 0} where B {sub 0} is the mean field and δB the turbulent field. Although we focus on parallel diffusion, we also explore diffusion across the mean field in the strong turbulence limit.« less

  1. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

    PubMed

    Derricotte, Wallace D; Evangelista, Francesco A

    2015-06-14

    Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

  2. Small-angle x-ray scattering from lipid bilayers is well described by modified Caillé theory but not by paracrystalline theory.

    PubMed Central

    Zhang, R; Tristram-Nagle, S; Sun, W; Headrick, R L; Irving, T C; Suter, R M; Nagle, J F

    1996-01-01

    X-ray scattering data at high instrumental resolution are reported for multilamellar vesicles of L alpha phase lipid bilayers of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine at 50 degrees C under varying osmotic pressure. The data are fitted to two theories that account for noncrystalline disorder, paracrystalline theory (PT) and modified Caillé theory (MCT). The MCT provides good fits to the data, much better than the PT fits. The particularly important characteristic of MCT is the long power law tails in the scattering. PT fits (as well as ordinary integration with no attempt to account for the noncrystalline disorder) increasingly underestimate this scattering intensity as the order h increases, thereby underestimating the form factors used to obtain electron density profiles. Images FIGURE 4 PMID:8770211

  3. Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.

    PubMed

    Anderson, James S M; Ayers, Paul W

    2011-11-17

    The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.

  4. Reprint of: Combining theory and experiment for X-ray absorption spectroscopy and resonant X-ray scattering characterization of polymers

    DOE PAGES

    Su, Gregory M.; Cordova, Isvar A.; Brady, Michael A.; ...

    2016-11-01

    An improved understanding of fundamental chemistry, electronic structure, morphology, and dynamics in polymers and soft materials requires advanced characterization techniques that are amenable to in situ and operando studies. Soft X-ray methods are especially useful in their ability to non-destructively provide information on specific materials or chemical moieties. Analysis of these experiments, which can be very dependent on X-ray energy and polarization, can quickly become complex. Complementary modeling and predictive capabilities are required to properly probe these critical features. Here in this paper, we present relevant background on this emerging suite of techniques. We focus on how the combination ofmore » theory and experiment has been applied and can be further developed to drive our understanding of how these methods probe relevant chemistry, structure, and dynamics in soft materials.« less

  5. Ab Initio Theory of Dynamical Core-Hole Screening in Graphite from X-Ray Absorption Spectra

    NASA Astrophysics Data System (ADS)

    Wessely, O.; Katsnelson, M. I.; Eriksson, O.

    2005-04-01

    We have implemented the effect of dynamical core-hole screening, as given by Mahan, Nozières, and De Dominicis, in a first-principles based method and applied the theory to the x-ray absorption (XA) spectrum of graphite. It turns out that two of the conspicuous peaks of graphite are well described, both regarding the position, shape, and relative intensity, whereas one peak is absent in the theory. Only by incorporation of both excitonic and delocalized processes can a full account of the experimental spectrum be obtained theoretically, and we interpret the XA spectrum in graphite to be the result of a well screened and a poor screened process, much in the same way as is done for core level x-ray photoelectron spectroscopy.

  6. Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

    SciTech Connect

    Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

    We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

  7. Internal wave scattering in continental slope canyons, part 1: Theory and development of a ray tracing algorithm

    NASA Astrophysics Data System (ADS)

    Nazarian, Robert H.; Legg, Sonya

    2017-10-01

    When internal waves interact with topography, such as continental slopes, they can transfer wave energy to local dissipation and diapycnal mixing. Submarine canyons comprise approximately ten percent of global continental slopes, and can enhance the local dissipation of internal wave energy, yet parameterizations of canyon mixing processes are currently missing from large-scale ocean models. As a first step in the development of such parameterizations, we conduct a parameter space study of M2 tidal-frequency, low-mode internal waves interacting with idealized V-shaped canyon topographies. Specifically, we examine the effects of varying the canyon mouth width, shape and slope of the thalweg (line of lowest elevation). This effort is divided into two parts. In the first part, presented here, we extend the theory of 3-dimensional internal wave reflection to a rotated coordinate system aligned with our idealized V-shaped canyons. Based on the updated linear internal wave reflection solution that we derive, we construct a ray tracing algorithm which traces a large number of rays (the discrete analog of a continuous wave) into the canyon region where they can scatter off topography. Although a ray tracing approach has been employed in other studies, we have, for the first time, used ray tracing to calculate changes in wavenumber and ray density which, in turn, can be used to calculate the Froude number (a measure of the likelihood of instability). We show that for canyons of intermediate aspect ratio, large spatial envelopes of instability can form in the presence of supercritical sidewalls. Additionally, the canyon height and length can modulate the Froude number. The second part of this study, a diagnosis of internal wave scattering in continental slope canyons using both numerical simulations and this ray tracing algorithm, as well as a test of robustness of the ray tracing, is presented in the companion article.

  8. Constraints on cold dark matter theories from observations of massive x-ray-luminous clusters of galaxies at high redshift

    NASA Technical Reports Server (NTRS)

    Luppino, G. A.; Gioia, I. M.

    1995-01-01

    During the course of a gravitational lensing survey of distant, X-ray selected Einstein Observatory Extended Medium Sensitivity Survey (EMSS) clusters of galaxies, we have studied six X-ray-luminous (L(sub x) greater than 5 x 10(exp 44)(h(sub 50)(exp -2))ergs/sec) clusters at redshifts exceeding z = 0.5. All of these clusters are apparently massive. In addition to their high X-ray luminosity, two of the clusters at z approximately 0.6 exhibit gravitationally lensed arcs. Furthermore, the highest redshift cluster in our sample, MS 1054-0321 at z = 0.826, is both extremely X-ray luminous (L(sub 0.3-3.5keV)=9.3 x 10(exp 44)(h(sub 50)(exp -2))ergs/sec) and exceedingly rich with an optical richness comparable to an Abell Richness Class 4 cluster. In this Letter, we discuss the cosmological implications of the very existence of these clusters for hierarchical structure formation theories such as standard Omega = 1 CDM (cold dark matter), hybrid Omega = 1 C + HDM (hot dark matter), and flat, low-density Lambda + CDM models.

  9. Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory

    SciTech Connect

    Lischner, Johannes, E-mail: jlischner597@gmail.com; Department of Physics and Department of Materials and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ; Nemšák, Slavomír

    We introduce a new method for determining accurate values of the valence-band maximum in x-ray photoemission spectra. Specifically, we align the sharpest peak in the valence-band region of the experimental spectrum with the corresponding feature of a theoretical valence-band density of states curve from ab initio GW theory calculations. This method is particularly useful for soft and hard x-ray photoemission studies of materials with a mixture of valence-band characters, where strong matrix element effects can render standard methods for extracting the valence-band maximum unreliable. We apply our method to hydrogen-terminated boron-doped diamond, which is a promising substrate material for novelmore » solar cell devices. By carrying out photoemission experiments with variable light polarizations, we verify the accuracy of our analysis and the general validity of the method.« less

  10. X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

    PubMed

    Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

    2015-02-10

    Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

  11. Nonrelativistic quantum theory of the contact inelastic scattering of an x-ray photon by an atom

    SciTech Connect

    Hopersky, Alexey N.; Nadolinsky, Alexey M.

    The nonrelativistic analytical structure of the doubly differential cross section of the contact inelastic scattering of an x-ray photon by a free atom is determined by means of the irreducible tensor operator theory outside the frame of the impulse approximation. For the neon atom in the vicinity of the 1s shell ionization threshold our theory predicts the existence of the distinct fine structure of the cross section caused by transitions of the atomic core electrons into the excited discrete spectrum states. The results of our calculations with inclusion of the effects of radial relaxation, inelastic scattering through the intermediate states,more » and elastic Rayleigh scattering, are predictions, while at the 22 keV incident photons they compare well with the synchrotron experiment by Jung et al. [Phys. Rev. Lett. 81, 1596 (1998)].« less

  12. Application of cosmic-ray shock theories to the Cygnus Loop - An alternative model

    NASA Technical Reports Server (NTRS)

    Boulares, Ahmed; Cox, Donald P.

    1988-01-01

    Steady state cosmic-ray shock models are investigated here in the light of observations of the Cygnus Loop supernova remnant. The predicted downstream temperature is derived for each model. The Cygnus Loop data and the application of the models to them, including wave dissipation, are presented. Heating rate and ionization fraction structures are provided along with an estimate of the cosmic-ray diffusion coefficient. It is found that the model of Voelk, Drury, and McKenzie (1984), in which the plasma waves are generated by the streaming instability of the cosmic rays and are dissipated into the gas, can be made consistent with some observed characteristics of the Cygnus Loop shocks. The model is used to deduce upstream densities and shock velocities and, compared to the usual pure gas shock interpretation, it is found that lower densities and approximately three times higher velocities are required.

  13. Gamma-Ray Emission in Dissipative Pulsar Magnetospheres: from Theory to Fermi Observations

    NASA Technical Reports Server (NTRS)

    Kalapotharakos, Konstantinos; Harding, Alice K.; Kazanas, Demosthenes

    2014-01-01

    We compute the patterns of gamma-ray emission due to curvature radiation in dissipative pulsar magnetospheres. Our ultimate goal is to construct macrophysical models that are able to reproduce the observed gamma-ray light curve phenomenology recently published in the Second Fermi Pulsar Catalog. We apply specific forms of Ohm's law on the open field lines using a broad range for the macroscopic conductivity values that result in solutions ranging, from near-vacuum to near-force-free. Using these solutions, we generate model gamma-ray light curves by calculating realistic trajectories and Lorentz factors of radiating particles under the influence of both the accelerating electric fields and curvature radiation reaction. We further constrain our models using the observed dependence of the phase lags between the radio and gamma-ray emission on the gamma-ray peak separation. We perform a statistical comparison of our model radio-lag versus peak-separation diagram and the one obtained for the Fermi standard pulsars. We find that for models of uniform conductivity over the entire open magnetic field line region, agreement with observations favors higher values of this parameter. We find, however, significant improvement in fitting the data with models that employ a hybrid form of conductivity, specifically, infinite conductivity interior to the light cylinder and high but finite conductivity on the outside. In these models the gamma-ray emission is produced in regions near the equatorial current sheet but modulated by the local physical properties. These models have radio lags near the observed values and statistically best reproduce the observed light curve phenomenology. Additionally, they also produce GeV photon cut-off energies.

  14. Application of cosmic-ray shock theories to the Cygnus Loop - an alternative model

    NASA Astrophysics Data System (ADS)

    Boulares, Ahmed; Cox, Donald P.

    1988-10-01

    Steady state cosmic-ray shock models are investigated in light of observations of the Cygnus Loop supernova remnant. In this work the authors find that the model of Völk, Drury, and McKenzie, in which the plasma waves are generated by the streaming instability of the cosmic rays and are dissipated into the gas, can be made consistent with some observed characteristics of Cygnus Loop shocks. The waves heat the gas substantially in the cosmic-ray precursor, in addition to the usual heating in the (possibly weak) gas shock. The model is used to deduce upstream densities and shock velocities using known quantities for Cygnus Loop shocks. Compared to the usual pure gas shock interpretation, it is found that lower densities and approximately 3 times higher velocities are required. If the cosmic-ray models are valid, this could significantly alter our understanding of the Cygnus Loop's distance and age and of the energy released during the initial explosion.

  15. 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.

  16. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

    DOE PAGES

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; ...

    2017-03-03

    Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can bemore » rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.« less

  17. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

    SciTech Connect

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri

    Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can bemore » rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.« less

  18. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.

    PubMed

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David

    2017-03-03

    Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

  19. Theory of time-resolved x-ray photoelectron diffraction from transient conformational molecules

    NASA Astrophysics Data System (ADS)

    Tsuru, Shota; Sako, Tokuei; Fujikawa, Takashi; Yagishita, Akira

    2017-04-01

    We formulate x-ray photoelectron diffraction (XPD) from molecules undergoing photochemical reactions induced by optical laser pulses, and then apply the formula to the simulation of time-dependent XPD profiles from both dissociating I2 molecules and bending C S2 molecules. The dependence of nuclear wave-packet motions on the intensity and shape of the optical laser pulses is examined. As a result, the XPD simulations based on such nuclear wave-packet calculations are observed to exhibit characteristic features, which are compared with the XPD profiles due to classical trajectories of nuclear motions. The present study provides a methodology toward creating "molecular movies" of ultrafast photochemical reactions by means of femtosecond XPD with x-ray free-electron lasers.

  20. Inductive Spikes in the Crab Nebula: A Theory of γ-Ray Flares.

    PubMed

    Kirk, John G; Giacinti, Gwenael

    2017-11-24

    We show that the mysterious, rapidly variable emission at ∼400  MeV observed from the Crab Nebula by the AGILE and Fermi satellites could be the result of a sudden drop in the mass loading of the pulsar wind. The current required to maintain wave activity in the wind is then carried by very few particles of a high Lorentz factor. On impacting the nebula, these particles produce a tightly beamed, high-luminosity burst of hard gamma rays, similar to those observed. This implies that (i) the emission is synchrotron radiation in the toroidal field of the nebula and, therefore, linearly polarized and (ii) this mechanism potentially contributes to the gamma-ray emission from other powerful pulsars, such as the Magellanic Cloud objects J0537-6910 and B0540-69.

  1. Inductive Spikes in the Crab Nebula: A Theory of γ -Ray Flares

    NASA Astrophysics Data System (ADS)

    Kirk, John G.; Giacinti, Gwenael

    2017-11-01

    We show that the mysterious, rapidly variable emission at ˜400 MeV observed from the Crab Nebula by the AGILE and Fermi satellites could be the result of a sudden drop in the mass loading of the pulsar wind. The current required to maintain wave activity in the wind is then carried by very few particles of a high Lorentz factor. On impacting the nebula, these particles produce a tightly beamed, high-luminosity burst of hard gamma rays, similar to those observed. This implies that (i) the emission is synchrotron radiation in the toroidal field of the nebula and, therefore, linearly polarized and (ii) this mechanism potentially contributes to the gamma-ray emission from other powerful pulsars, such as the Magellanic Cloud objects J0537-6910 and B0540-69.

  2. Theory of quasi-spherical accretion in X-ray pulsars

    NASA Astrophysics Data System (ADS)

    Shakura, N.; Postnov, K.; Kochetkova, A.; Hjalmarsdotter, L.

    2012-02-01

    A theoretical model for quasi-spherical subsonic accretion on to slowly rotating magnetized neutron stars is constructed. In this model, the accreting matter subsonically settles down on to the rotating magnetosphere forming an extended quasi-static shell. This shell mediates the angular momentum removal from the rotating neutron star magnetosphere during spin-down episodes by large-scale convective motions. The accretion rate through the shell is determined by the ability of the plasma to enter the magnetosphere. The settling regime of accretion can be realized for moderate accretion rates ? g s-1. At higher accretion rates, a free-fall gap above the neutron star magnetosphere appears due to rapid Compton cooling, and accretion becomes highly non-stationary. From observations of the spin-up/spin-down rates (the angular rotation frequency derivative ?, and ? near the torque reversal) of X-ray pulsars with known orbital periods, it is possible to determine the main dimensionless parameters of the model, as well as to estimate the magnetic field of the neutron star. We illustrate the model by determining these parameters for three wind-fed X-ray pulsars GX 301-2, Vela X-1 and GX 1+4. The model explains both the spin-up/spin-down of the pulsar frequency on large time-scales and the irregular short-term frequency fluctuations, which can correlate or anticorrelate with the X-ray flux fluctuations in different systems. It is shown that in real pulsars an almost iso-angular-momentum rotation law with ω˜ 1/R2, due to strongly anisotropic radial turbulent motions sustained by large-scale convection, is preferred.

  3. Electronic Structure of the Organic Semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from Soft X-ray Spectroscopies and Density Functional Theory Calculations

    SciTech Connect

    DeMasi, A.; Piper, L; Zhang, Y

    2008-01-01

    The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studiesmore » and the present data reveal the presence of clear photon-induced damage in the former.« less

  4. Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations.

    PubMed

    DeMasi, A; Piper, L F J; Zhang, Y; Reid, I; Wang, S; Smith, K E; Downes, J E; Peltekis, N; McGuinness, C; Matsuura, A

    2008-12-14

    The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq(3)) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq(3), and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

  5. Many-particle-effects in the theory of the extended X-ray absorption fine structure

    NASA Astrophysics Data System (ADS)

    Tran Thoai, D. B.; Ekardt, W.

    1981-10-01

    The Lee-Beni-procedure for the calculation of the extended X-ray absorption fine structure (EXAFS) is extended so as to include the effects of the electronic charge density outside the localized muffin-tin potentials. In our scheme EXAFS is caused by back-scattering of an elementary excitation of a homogeneous electron gas by localized energy dependent many-particle muffin-tin potentials. The difference between the two schemes is negligible at large k's, as expected from physical grounds. However, at small and intermediate k-values the difference is quite large. The effect of the outer electrons as compared to the Lee-Beni-model is twofold. First, they renormalize the scattered electron in the usual way. Second, they are missing within the scattering muffin-tins. Hence, we avoid to count some of the electrons twice. Results are presented for Cu as an example.

  6. A variable resolution x-ray detector for computed tomography: II. Imaging theory and performance.

    PubMed

    DiBianca, F A; Zou, P; Jordan, L M; Laughter, J S; Zeman, H D; Sebes, J

    2000-08-01

    A computed tomography (CT) imaging technique called variable resolution x-ray (VRX) detection provides variable image resolution ranging from that of clinical body scanning (1 cy/mm) to that of microscopy (100 cy/mm). In this paper, an experimental VRX CT scanner based on a rotating subject table and an angulated storage phosphor screen detector is described and tested. The measured projection resolution of the scanner is > or = 20 lp/mm. Using this scanner, 4.8-s CT scans are made of specimens of human extremities and of in vivo hamsters. In addition, the system's projected spatial resolution is calculated to exceed 100 cy/mm for a future on-line CT scanner incorporating smaller focal spots (0.1 mm) than those currently used and a 1008-channel VRX detector with 0.6-mm cell spacing.

  7. X-ray line ratios from helium-like ions - Updated theory and SMM flare observations

    NASA Technical Reports Server (NTRS)

    Wolfson, C. J.; Leibacher, J. W.; Doyle, J. G.; Phillips, K. J. H.

    1983-01-01

    The potential which the conduction of measurements of the three principal lines emitted from helium-like ions has for the determination of plasma electron density was initially pointed out by Gabriel and Jordan (1969). The diagnostic technique is based on the fact that the ratio, R, of the intensity of a forbidden line to the intensity of an intercombination line decreases as electron density increases due to collisional excitation of levels. In the present investigation a further refinement of this procedure is provided by specifically calculating the effects of cascades from levels with principal quantum numbers up to n=6. Two improved spectrometers recently placed in operation include the SOLEX instrument on the satellite P78-1 and the X-ray Polychromator (XRP) instrument on the NASA Solar Maximum Mission satellite. Measurements obtained with one of the spectrometers making up the XRP are presented, taking into account the emission from Ne IX ions.

  8. X-ray line ratios from helium-like ions - Updated theory and SMM flare observations

    NASA Astrophysics Data System (ADS)

    Wolfson, C. J.; Leibacher, J. W.; Doyle, J. G.; Phillips, K. J. H.

    1983-06-01

    The potential which the conduction of measurements of the three principal lines emitted from helium-like ions has for the determination of plasma electron density was initially pointed out by Gabriel and Jordan (1969). The diagnostic technique is based on the fact that the ratio, R, of the intensity of a forbidden line to the intensity of an intercombination line decreases as electron density increases due to collisional excitation of levels. In the present investigation a further refinement of this procedure is provided by specifically calculating the effects of cascades from levels with principal quantum numbers up to n=6. Two improved spectrometers recently placed in operation include the SOLEX instrument on the satellite P78-1 and the X-ray Polychromator (XRP) instrument on the NASA Solar Maximum Mission satellite. Measurements obtained with one of the spectrometers making up the XRP are presented, taking into account the emission from Ne IX ions.

  9. Structures of cycloserine and 2-oxazolidinone probed by X-ray photoelectron spectroscopy: theory and experiment.

    PubMed

    Ahmed, Marawan; Wang, Feng; Acres, Robert G; Prince, Kevin C

    2014-05-22

    The electronic structures and properties of 2-oxazolidinone and the related compound cycloserine (CS) have been investigated using theoretical calculations and core and valence photoelectron spectroscopy. Isomerization of the central oxazolidine heterocycle and the addition of an amino group yield cycloserine. Theory correctly predicts the C, N, and O 1s core spectra, and additionally, we report theoretical natural bond orbital (NBO) charges. The valence ionization energies are also in agreement with theory and previous measurements. Although the lowest binding energy part of the spectra of the two compounds shows superficial similarities, further analysis of the charge densities of the frontier orbitals indicates substantial reorganization of the wave functions as a result of isomerization. The highest occupied molecular orbital (HOMO) of CS shows leading carbonyl π character with contributions from other heavy (non-H) atoms in the molecule, while the HOMO of 2-oxazolidinone (OX2) has leading nitrogen, carbon, and oxygen pπ characters. The present study further theoretically predicts bond resonance effects of the compounds, evidence for which is provided by our experimental measurements and published crystallographic data.

  10. The practical application of signal detection theory to image quality assessment in x-ray image intensifier-TV fluoroscopy.

    PubMed

    Marshall, N W

    2001-06-01

    This paper applies a published version of signal detection theory to x-ray image intensifier fluoroscopy data and compares the results with more conventional subjective image quality measures. An eight-bit digital framestore was used to acquire temporally contiguous frames of fluoroscopy data from which the modulation transfer function (MTF(u)) and noise power spectrum were established. These parameters were then combined to give detective quantum efficiency (DQE(u)) and used in conjunction with signal detection theory to calculate contrast-detail performance. DQE(u) was found to lie between 0.1 and 0.5 for a range of fluoroscopy systems. Two separate image quality experiments were then performed in order to assess the correspondence between the objective and subjective methods. First, image quality for a given fluoroscopy system was studied as a function of doserate using objective parameters and a standard subjective contrast-detail method. Following this, the two approaches were used to assess three different fluoroscopy units. Agreement between objective and subjective methods was good; doserate changes were modelled correctly while both methods ranked the three systems consistently.

  11. Electronic structure and optical properties of CdSxSe1-x solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

    NASA Astrophysics Data System (ADS)

    Murphy, M. W.; Yiu, Y. M.; Ward, M. J.; Liu, L.; Hu, Y.; Zapien, J. A.; Liu, Yingkai; Sham, T. K.

    2014-11-01

    The electronic structure and optical properties of a series of iso-electronic and iso-structural CdSxSe1-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.

  12. An analysis of the radiation from apertures in curved surfaces by the geometrical theory of diffraction. [ray technique for electromagnetic fields

    NASA Technical Reports Server (NTRS)

    Pathak, P. H.; Kouyoumjian, R. G.

    1974-01-01

    In this paper the geometrical theory of diffraction is extended to treat the radiation from apertures of slots in convex perfectly conducting surfaces. It is assumed that the tangential electric field in the aperture is known so that an equivalent infinitesimal source can be defined at each point in the aperture. Surface rays emanate from this source which is a caustic of the ray system. A launching coefficient is introduced to describe the excitation of the surface ray modes. If the field radiated from the surface is desired, the ordinary diffraction coefficients are used to determine the field of the rays shed tangentially from the surface rays. The field of the surface ray modes is not the field on the surface; hence if the mutual coupling between slots is of interest, a second coefficient related to the launching coefficient must be employed. In the region adjacent to the shadow boundary, the component of the field directly radiated from the source is represented by Fock-type functions. In the illuminated region the incident radiation from the source (this does not include the diffracted field components) is treated by geometrical optics. This extension of the geometrical theory of diffraction is applied to calculate the radiation from slots on elliptic cylinders, spheres, and spheroids.

  13. Early development of rostrum saw-teeth in a fossil ray tests classical theories of the evolution of vertebrate dentitions.

    PubMed

    Smith, Moya Meredith; Riley, Alex; Fraser, Gareth J; Underwood, Charlie; Welten, Monique; Kriwet, Jürgen; Pfaff, Cathrin; Johanson, Zerina

    2015-10-07

    In classical theory, teeth of vertebrate dentitions evolved from co-option of external skin denticles into the oral cavity. This hypothesis predicts that ordered tooth arrangement and regulated replacement in the oral dentition were also derived from skin denticles. The fossil batoid ray Schizorhiza stromeri (Chondrichthyes; Cretaceous) provides a test of this theory. Schizorhiza preserves an extended cartilaginous rostrum with closely spaced, alternating saw-teeth, different from sawfish and sawsharks today. Multiple replacement teeth reveal unique new data from micro-CT scanning, showing how the 'cone-in-cone' series of ordered saw-teeth sets arrange themselves developmentally, to become enclosed by the roots of pre-existing saw-teeth. At the rostrum tip, newly developing saw-teeth are present, as mineralized crown tips within a vascular, cartilaginous furrow; these reorient via two 90° rotations then relocate laterally between previously formed roots. Saw-tooth replacement slows mid-rostrum where fewer saw-teeth are regenerated. These exceptional developmental data reveal regulated order for serial self-renewal, maintaining the saw edge with ever-increasing saw-tooth size. This mimics tooth replacement in chondrichthyans, but differs in the crown reorientation and their enclosure directly between roots of predecessor saw-teeth. Schizorhiza saw-tooth development is decoupled from the jaw teeth and their replacement, dependent on a dental lamina. This highly specialized rostral saw, derived from diversification of skin denticles, is distinct from the dentition and demonstrates the potential developmental plasticity of skin denticles. © 2015 The Authors.

  14. Stochastic theory of nonequilibrium steady states and its applications. Part I

    NASA Astrophysics Data System (ADS)

    Zhang, Xue-Juan; Qian, Hong; Qian, Min

    2012-01-01

    The concepts of equilibrium and nonequilibrium steady states are introduced in the present review as mathematical concepts associated with stationary Markov processes. For both discrete stochastic systems with master equations and continuous diffusion processes with Fokker-Planck equations, the nonequilibrium steady state (NESS) is characterized in terms of several key notions which are originated from nonequilibrium physics: time irreversibility, breakdown of detailed balance, free energy dissipation, and positive entropy production rate. After presenting this NESS theory in pedagogically accessible mathematical terms that require only a minimal amount of prerequisites in nonlinear differential equations and the theory of probability, it is applied, in Part I, to two widely studied problems: the stochastic resonance (also known as coherent resonance) and molecular motors (also known as Brownian ratchet). Although both areas have advanced rapidly on their own with a vast amount of literature, the theory of NESS provides them with a unifying mathematical foundation. Part II of this review contains applications of the NESS theory to processes from cellular biochemistry, ranging from enzyme catalyzed reactions, kinetic proofreading, to zeroth-order ultrasensitivity.

  15. Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

    PubMed

    Kurashige, Yuki; Yanai, Takeshi

    2011-09-07

    We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

  16. Generalizing the ADM computation to quantum field theory

    NASA Astrophysics Data System (ADS)

    Mora, P. J.; Tsamis, N. C.; Woodard, R. P.

    2012-01-01

    The absence of recognizable, low energy quantum gravitational effects requires that some asymptotic series expansion be wonderfully accurate, but the correct expansion might involve logarithms or fractional powers of Newton’s constant. That would explain why conventional perturbation theory shows uncontrollable ultraviolet divergences. We explore this possibility in the context of the mass of a charged, gravitating scalar. The classical limit of this system was solved exactly in 1960 by Arnowitt, Deser and Misner, and their solution does exhibit nonanalytic dependence on Newton’s constant. We derive an exact functional integral representation for the mass of the quantum field theoretic system, and then develop an alternate expansion for it based on a correct implementation of the method of stationary phase. The new expansion entails adding an infinite class of new diagrams to each order and subtracting them from higher orders. The zeroth-order term of the new expansion has the physical interpretation of a first quantized Klein-Gordon scalar which forms a bound state in the gravitational and electromagnetic potentials sourced by its own probability current. We show that such bound states exist and we obtain numerical results for their masses.

  17. Diffusive Cosmic-Ray Acceleration at Shock Waves of Arbitrary Speed with Magnetostatic Turbulence. I. General Theory and Correct Nonrelativistic Speed Limit

    NASA Astrophysics Data System (ADS)

    Schlickeiser, R.; Oppotsch, J.

    2017-12-01

    The analytical theory of diffusive acceleration of cosmic rays at parallel stationary shock waves of arbitrary speed with magnetostatic turbulence is developed from first principles. The theory is based on the diffusion approximation to the gyrotropic cosmic-ray particle phase-space distribution functions in the respective rest frames of the up- and downstream medium. We derive the correct cosmic-ray jump conditions for the cosmic-ray current and density, and match the up- and downstream distribution functions at the position of the shock. It is essential to account for the different particle momentum coordinates in the up- and downstream media. Analytical expressions for the momentum spectra of shock-accelerated cosmic rays are calculated. These are valid for arbitrary shock speeds including relativistic shocks. The correctly taken limit for nonrelativistic shock speeds leads to a universal broken power-law momentum spectrum of accelerated particles with velocities well above the injection velocity threshold, where the universal power-law spectral index q≃ 2-{γ }1-4 is independent of the flow compression ratio r. For nonrelativistic shock speeds, we calculate for the first time the injection velocity threshold, settling the long-standing injection problem for nonrelativistic shock acceleration.

  18. Normal incidence X-ray telescope power spectra of X-ray emission from solar active regions. I - Observations. II - Theory

    NASA Technical Reports Server (NTRS)

    Gomez, Daniel O.; Martens, Petrus C. H.; Golub, Leon

    1993-01-01

    Fourier analysis is applied to very high resolution image of coronal active regions obtained by the Normal Incidence X-Ray Telescope is used to find a broad isotropic power-law spectrum of the spatial distribution of soft X-ray intensities. Magnetic structures of all sizes are present down to the resolution limit of the instrument. Power spectra for the X-ray intensities of a sample of topologically different active regions are found which fall off with increasing wavenumber as 1/k-cubed. A model is presented that relates the basic features of coronal magnetic fluctuations to the subphotospheric hydrodynamic turbulence that generates them. The model is used to find a theoretical power spectrum for the X-ray intensity which falls off with increasing wavenumber as 1/k-cubed. The implications of a turbulent regime in active regions are discussed.

  19. Relativistic effects on x-ray structure factors

    NASA Astrophysics Data System (ADS)

    Batke, Kilian; Eickerling, Georg

    2016-04-01

    Today, combined experimental and theoretical charge density studies based on quantum chemical calculations and x-ray diffraction experiments allow for the investigation of the topology of the electron density at subatomic resolution. When studying compounds containing transition metal elements, relativistic effects need to be adequately taken into account not only in quantum chemical calculations of the total electron density ρ ({r}), but also for the atomic scattering factors employed to extract ρ ({r}) from experimental x-ray diffraction data. In the present study, we investigate the magnitude of relativistic effects on x-ray structure factors and for this purpose {F}({{r}}*) have been calculated for the model systems M(C2H2) (M = Ni, Pd, Pt) from four-component molecular wave functions. Relativistic effects are then discussed by a comparison to structure factors obtained from a non-relativistic reference and different quasi-relativistic approximations. We show, that the overall effects of relativity on the structure factors on average amount to 0.81%, 1.51% and 2.78% for the three model systems under investigation, but that for individual reflections or reflection series the effects can be orders of magnitude larger. Employing the quasi-relativistic Douglas-Kroll-Hess second order or the zeroth order regular approximation Hamiltonian takes these effects into account to a large extend, reducing the differences between the (quasi-)relativistic and the non-relativistic result by one order of magnitude. In order to further determine the experimental significance of the results, the magnitude of the relativistic effects is compared to the changes of the model structure factor data when charge transfer and chemical bonding is taken into account by a multipolar expansion of {F}({{r}}*).

  20. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

    PubMed

    Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

    2014-06-28

    S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

  1. Spectrophotometric study of Saturn's main rings by means of Monte Carlo ray-tracing and Hapke's theory

    NASA Astrophysics Data System (ADS)

    Ciarniello, Mauro; Filacchione, Gianrico; D'Aversa, Emiliano; Cuzzi, Jeffrey N.; Capaccioni, Fabrizio; Hedman, Matthew M.; Dalle Ore, Cristina M.; Nicholson, Philip D.; Clark, Roger Nelson; Brown, Robert H.; Cerroni, Priscilla; Spilker, Linda

    2017-10-01

    This work is devoted to the investigation of the spectrophotometric properties of Saturn's rings from Cassini-VIMS (Visible and Infrared Mapping Spectrometer) observations. The dataset used for this analysis is represented by ten radial spectrograms of the rings which have been derived in Filacchione et al. (2014) by radial mosaics produced by VIMS. Spectrograms report the measured radiance factor of the main Saturn's rings as a function of both radial distance (from 73.500 to 141.375 km) and wavelength (0.35-5.1 µm) for different observation geometries (phase angle ranging in the 1.9°-132.2° interval). We take advantage of a Monte Carlo ray-tracing routine to characterize the photometric behavior of the rings at each wavelength and derive the spectral Bond albedo of rings particles. This quantity is used to infer the composition of the regolith covering rings particles by applying Hapke's theory. Four different regions, characterized by different optical depths, and respectively located in the C ring, inner B ring, mid B ring and A ring, have been investigated. Results from spectral modeling indicate that rings spectrum can be described by water ice with minimal inclusion of organic materials (tholin, < 1%) mixed with variable amounts of a neutral absorber such as amorphous carbon and amorphous silicates. The abundance of the neutral absorber anti-correlates with the optical depth of the investigated regions, being maximum in the thinnest C ring and minimum in the thickest mid B ring. This distribution of the neutral absorber is interpreted as the result of a contamination by exogenous material, which is more effective in the less dense regions of the rings because of their lower content of pure water ice.

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

    PubMed

    Vorberger, J; Chapman, D A

    2018-01-01

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

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

    NASA Astrophysics Data System (ADS)

    Vorberger, J.; Chapman, D. A.

    2018-01-01

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

  4. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

    PubMed

    Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

    2015-12-08

    Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

  5. The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach

    NASA Astrophysics Data System (ADS)

    Fink, Reinhold F.

    2009-02-01

    The retaining the excitation degree (RE) partitioning [R.F. Fink, Chem. Phys. Lett. 428 (2006) 461(20 September)] is reformulated and applied to multi-reference cases with complete active space (CAS) reference wave functions. The generalised van Vleck perturbation theory is employed to set up the perturbation equations. It is demonstrated that this leads to a consistent and well defined theory which fulfils all important criteria of a generally applicable ab initio method: The theory is proven numerically and analytically to be size-consistent and invariant with respect to unitary orbital transformations within the inactive, active and virtual orbital spaces. In contrast to most previously proposed multi-reference perturbation theories the necessary condition for a proper perturbation theory to fulfil the zeroth order perturbation equation is exactly satisfied with the RE partitioning itself without additional projectors on configurational spaces. The theory is applied to several excited states of the benchmark systems CH2 , SiH2 , and NH2 , as well as to the lowest states of the carbon, nitrogen and oxygen atoms. In all cases comparisons are made with full configuration interaction results. The multi-reference (MR)-RE method is shown to provide very rapidly converging perturbation series. Energy differences between states of similar configurations converge even faster.

  6. High-Resolution X-Ray Spectroscopy of the Seyfert 2 Galaxy Circinus with Chandra

    NASA Technical Reports Server (NTRS)

    Sambruna, Rita M.; Netzer, Hagai; Kaspi, Shai; Brandt, W. N.; Chartas, G.; Garmire, G. P.; Nousek, John A.; Weaver, K. A.

    2000-01-01

    Results from a 60 ks Chandra High Energy Transmission Grating Spectrometer (HETGS) observation of the nearby Seyfert 2 Circinus are presented. The spectrum shows a wealth of emission lines at both soft and hard X-rays, including lines of Ne, Mg, Si, S, Ar, Ca, and Fe, and a prominent Fe K(alpha) line at 6.4 keV. We identify several of the He-like components and measure several of the Lyman lines of the N-like ions. The lines' profiles are unresolved at the limited signal-to-noise ratio of the data. Our analysis of the zeroth-order image in a companion paper constrains the size of the emission region to be 20-60 pc, suggesting that emission within this volume is almost entirely due to the reprocessing of the obscured central source. Here we show that a model containing two distinct components can reproduce almost all the observed properties of this gas. The ionized component can explain the observed intensities of the ionized species, assuming twice-solar composition and an N is proportional r(exp -1.5) density distribution. The neutral component is highly concentrated, well within the 0.8" point source, and is responsible for almost all of the observed K(alpha) (6.4 keV) emission. Circinus seems to be different than Mkn 3 in terms of its gas distribution.

  7. Morphing Continuum Theory: A First Order Approximation to the Balance Laws

    NASA Astrophysics Data System (ADS)

    Wonnell, Louis; Cheikh, Mohamad Ibrahim; Chen, James

    2017-11-01

    Morphing Continuum Theory is constructed under the framework of Rational Continuum Mechanics (RCM) for fluid flows with inner structure. This multiscale theory has been successfully emplyed to model turbulent flows. The framework of RCM ensures the mathematical rigor of MCT, but contains new material constants related to the inner structure. The physical meanings of these material constants have yet to be determined. Here, a linear deviation from the zeroth-order Boltzmann-Curtiss distribution function is derived. When applied to the Boltzmann-Curtiss equation, a first-order approximation of the MCT governing equations is obtained. The integral equations are then related to the appropriate material constants found in the heat flux, Cauchy stress, and moment stress terms in the governing equations. These new material properties associated with the inner structure of the fluid are compared with the corresponding integrals, and a clearer physical interpretation of these coefficients emerges. The physical meanings of these material properties is determined by analyzing previous results obtained from numerical simulations of MCT for compressible and incompressible flows. The implications for the physics underlying the MCT governing equations will also be discussed. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

  8. Lattice cluster theory of associating polymers. I. Solutions of linear telechelic polymer chains.

    PubMed

    Dudowicz, Jacek; Freed, Karl F

    2012-02-14

    The lattice cluster theory (LCT) for the thermodynamics of a wide array of polymer systems has been developed by using an analogy to Mayer's virial expansions for non-ideal gases. However, the high-temperature expansion inherent to the LCT has heretofore precluded its application to systems exhibiting strong, specific "sticky" interactions. The present paper describes a reformulation of the LCT necessary to treat systems with both weak and strong, "sticky" interactions. This initial study concerns solutions of linear telechelic chains (with stickers at the chain ends) as the self-assembling system. The main idea behind this extension of the LCT lies in the extraction of terms associated with the strong interactions from the cluster expansion. The generalized LCT for sticky systems reduces to the quasi-chemical theory of hydrogen bonding of Panyioutou and Sanchez when correlation corrections are neglected in the LCT. A diagrammatic representation is employed to facilitate the evaluation of the corrections to the zeroth-order approximation from short range correlations. © 2012 American Institute of Physics

  9. The column density distribution of hard X-ray radio galaxies

    NASA Astrophysics Data System (ADS)

    Panessa, F.; Bassani, L.; Landi, R.; Bazzano, A.; Dallacasa, D.; La Franca, F.; Malizia, A.; Venturi, T.; Ubertini, P.

    2016-09-01

    In order to investigate the role of absorption in active galactic nuclei (AGN) with jets, we have studied the column density distribution of a hard X-ray selected sample of radio galaxies, derived from the INTEGRAL/Imager on Board the Integral Satellite (IBIS) and Swift/The Burst Alert Telescope (BAT) AGN catalogues (˜7-10 per cent of the total AGN population). The 64 radio galaxies have a typical FR II radio morphology and are characterized by high 20-100 keV luminosities (from 1042 to 1046 erg s-1) and high Eddington ratios (log LBol/LEdd typically larger than ˜0.01). The observed fraction of absorbed AGN (NH > 1022 cm-2) is around 40 per cent among the total sample, and ˜75 per cent among type 2 AGN. The majority of obscured AGN are narrow-line objects, while unobscured AGN are broad-line objects, obeying to the zeroth-order predictions of unified models. A significant anti-correlation between the radio core dominance parameter and the X-ray column density is found. The observed fraction of Compton thick AGN is ˜2-3 per cent, in comparison with the 5-7 per cent found in radio-quiet hard X-ray selected AGN. We have estimated the absorption and Compton thick fractions in a hard X-ray sample containing both radio galaxies and non-radio galaxies and therefore affected by the same selection biases. No statistical significant difference was found in the absorption properties of radio galaxies and non-radio galaxies sample. In particular, the Compton thick objects are likely missing in both samples and the fraction of obscured radio galaxies appears to decrease with luminosity as observed in hard X-ray non-radio galaxies.

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

    DOE PAGES

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

    2007-08-21

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

  11. Surface-treated self-standing curved crystals as high-efficiency elements for X- and γ-ray optics: theory and experiment.

    PubMed

    Bonnini, Elisa; Buffagni, Elisa; Zappettini, Andrea; Doyle, Stephen; Ferrari, Claudio

    2015-06-01

    The efficiency of a Laue lens for X- and γ-ray focusing in the energy range 60-600 keV is closely linked to the diffraction efficiency of the single crystals composing the lens. A powerful focusing system is crucial for applications like medical imaging and X-ray astronomy where wide beams must be focused. Mosaic crystals with a high density, such as Cu or Au, and bent crystals with curved diffracting planes (CDPs) are considered for the realization of a focusing system for γ-rays, owing to their high diffraction efficiency in a predetermined angular range. In this work, a comparison of the efficiency of CDP crystals and Cu and Au mosaic crystals was performed on the basis of the theory of X-ray diffraction. Si, GaAs and Ge CDP crystals with optimized thicknesses and moderate radii of curvature of several tens of metres demonstrate comparable or superior performance with respect to the higher atomic number mosaic crystals generally used. In order to increase the efficiency of the lens further, a stack of several CDP crystals is proposed as an optical element. CDP crystals were obtained by a surface-damage method, and a stack of two surface-damaged bent Si crystals was prepared and tested. Rocking curves of the stack were performed with synchrotron radiation at 19 keV to check the lattice alignment: they exhibited only one diffraction peak.

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

    PubMed

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

    2016-05-04

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

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

    DOE PAGES

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

    2018-02-01

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

  14. X-ray absorption and reflection as probes of the GaN conduction bands: Theory and experiments

    SciTech Connect

    Lambrecht, W.R.L.; Rashkeev, S.N.; Segall, B.

    1997-04-01

    X-ray absorption measurements are a well-known probe of the unoccupied states in a material. The same information can be obtained by using glancing angle X-ray reflectivity. In spite of several existing band structure calculations of the group III nitrides and previous optical studies in UV range, a direct probe of their conduction band densities of states is of interest. The authors performed a joint experimental and theoretical investigation using both of these experimental techniques for wurtzite GaN.

  15. Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

    SciTech Connect

    Pastorczak, Ewa; Prlj, Antonio; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch

    2015-12-14

    We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of Mayer [Int. J. Quantum Chem. 23(2), 341–363 (1983)] and the recently introduced zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The scheme decomposes the interaction energy between weakly bound fragments located within the same molecule into physically meaningful components, i.e., electrostatic-exchange, induction, and dispersion. Here, we discuss the key steps of the approach and demonstrate that a single-determinant wavefunction can already delivermore » a detailed and insightful description of a wide range of intramolecular non-covalent phenomena such as hydrogen bonds, dihydrogen contacts, and π − π stacking interactions. Intra-SAPT is also used to shed the light on competing intra- and intermolecular interactions.« less

  16. Kinetic theory of binary particles with unequal mean velocities and non-equipartition energies

    NASA Astrophysics Data System (ADS)

    Chen, Yanpei; Mei, Yifeng; Wang, Wei

    2017-03-01

    The hydrodynamic conservation equations and constitutive relations for a binary granular mixture composed of smooth, nearly elastic spheres with non-equipartition energies and different mean velocities are derived. This research is aimed to build three-dimensional kinetic theory to characterize the behaviors of two species of particles suffering different forces. The standard Enskog method is employed assuming a Maxwell velocity distribution for each species of particles. The collision components of the stress tensor and the other parameters are calculated from the zeroth- and first-order approximation. Our results demonstrate that three factors, namely the differences between two granular masses, temperatures and mean velocities all play important roles in the stress-strain relation of the binary mixture, indicating that the assumption of energy equipartition and the same mean velocity may not be acceptable. The collision frequency and the solid viscosity increase monotonously with each granular temperature. The zeroth-order approximation to the energy dissipation varies greatly with the mean velocities of both species of spheres, reaching its peak value at the maximum of their relative velocity.

  17. Block correlated second order perturbation theory with a generalized valence bond reference function.

    PubMed

    Xu, Enhua; Li, Shuhua

    2013-11-07

    The block correlated second-order perturbation theory with a generalized valence bond (GVB) reference (GVB-BCPT2) is proposed. In this approach, each geminal in the GVB reference is considered as a "multi-orbital" block (a subset of spin orbitals), and each occupied or virtual spin orbital is also taken as a single block. The zeroth-order Hamiltonian is set to be the summation of the individual Hamiltonians of all blocks (with explicit two-electron operators within each geminal) so that the GVB reference function and all excited configuration functions are its eigenfunctions. The GVB-BCPT2 energy can be directly obtained without iteration, just like the second order Mo̸ller-Plesset perturbation method (MP2), both of which are size consistent. We have applied this GVB-BCPT2 method to investigate the equilibrium distances and spectroscopic constants of 7 diatomic molecules, conformational energy differences of 8 small molecules, and bond-breaking potential energy profiles in 3 systems. GVB-BCPT2 is demonstrated to have noticeably better performance than MP2 for systems with significant multi-reference character, and provide reasonably accurate results for some systems with large active spaces, which are beyond the capability of all CASSCF-based methods.

  18. The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

    PubMed

    Romaniello, P; de Boeij, P L

    2005-04-22

    We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

  19. Nature of isomerism of solid isothiourea salts, inhibitors of nitric oxide synthases, as studied by 1H-14N nuclear quadrupole double resonance, X-ray, and density functional theory/quantum theory of atoms in molecules.

    PubMed

    Latosińska, J N; Latosińska, M; Seliger, J; Žagar, V; Maurin, J K; Kazimierczuk, Z

    2012-02-09

    Isothioureas, inhibitors of nitric oxide synthases, have been studied experimentally in solid state by nuclear quadrupole double resonance (NQDR) and X-ray methods and theoretically by the quantum theory of atoms in molecules/density functional theory. Resonance frequencies on (14)N have been detected and assigned to particular nitrogen sites in each molecule. The crystal packings of (S)-3,4-dichlorobenzyl-N-methylisothiouronium chloride with the disordered chlorine positions in benzene ring and (S)-butyloisothiouronium bromide have been resolved in X-ray diffraction studies. (14)N NQDR spectra have been found good indicators of isomer type and strength of intra- or intermolecular N-H···X (X = Cl, Br) interactions. From among all salts studied, only for (S)-2,3,4,5,6-pentabromobenzylisothiouronium chloride are both nitrogen sites equivalent, which has been explained by the slow exchange. This unique structural feature can be a key factor in the high biological activity of (S)-2,3,4,5,6-pentabromobenzylisothiouronium salts.

  20. Polarization-dependent force driving the Eg mode in bismuth under optical excitation: comparison of first-principles theory with ultra-fast x-ray experiments

    NASA Astrophysics Data System (ADS)

    Fahy, Stephen; Murray, Eamonn

    2015-03-01

    Using first principles electronic structure methods, we calculate the induced force on the Eg (zone centre transverse optical) phonon mode in bismuth immediately after absorption of a ultrafast pulse of polarized light. To compare the results with recent ultra-fast, time-resolved x-ray diffraction experiments, we include the decay of the force due to carrier scattering, as measured in optical Raman scattering experiments, and simulate the optical absorption process, depth-dependent atomic driving forces, and x-ray diffraction in the experimental geometry. We find excellent agreement between the theoretical predictions and the observed oscillations of the x-ray diffraction signal, indicating that first-principles theory of optical absorption is well suited to the calculation of initial atomic driving forces in photo-excited materials following ultrafast excitation. This work is supported by Science Foundation Ireland (Grant No. 12/IA/1601) and EU Commission under the Marie Curie Incoming International Fellowships (Grant No. PIIF-GA-2012-329695).

  1. Surface wave tomography of North America and the Caribbean using global and regional broad-band networks: Phase velocity maps and limitations of ray theory

    USGS Publications Warehouse

    Godey, S.; Snieder, R.; Villasenor, A.; Benz, H.M.

    2003-01-01

    We present phase velocity maps of fundamental mode Rayleigh waves across the North American and Caribbean plates. Our data set consists of 1846 waveforms from 172 events recorded at 91 broad-band stations operating in North America. We compute phase velocity maps in four narrow period bands between 50 and 150 s using a non-linear waveform inversion method that solves for phase velocity perturbations relative to a reference Earth model (PREM). Our results show a strong velocity contrast between high velocities beneath the stable North American craton, and lower velocities in the tectonically active western margin, in agreement with other regional and global surface wave tomography studies. We perform detailed comparisons with global model results, which display good agreement between phase velocity maps in the location and amplitude of the anomalies. However, forward modelling shows that regional maps are more accurate for predicting waveforms. In addition, at long periods, the amplitude of the velocity anomalies imaged in our regional phase velocity maps is three time larger than in global phase velocity models. This amplitude factor is necessary to explain the data accurately, showing that regional models provide a better image of velocity structures. Synthetic tests show that the raypath coverage used in this study enables one to resolve velocity features of the order of 800-1000 km. However, only larger length-scale features are observed in the phase velocity maps. The limitation in resolution of our maps can be attributed to the wave propagation theory used in the inversion. Ray theory does not account for off-great-circle ray propagation effects, such as ray bending or scattering. For wavelengths less than 1000 km, scattering effects are significant and may need to be considered.

  2. Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction, electrical transport, and density functional theory

    NASA Astrophysics Data System (ADS)

    Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Qi, Yanpeng; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

    2018-02-01

    We report high-pressure Raman, synchrotron x-ray diffraction, and electrical transport studies on Weyl semimetals NbP and TaP along with first-principles density functional theoretical (DFT) analysis. The frequencies of first-order Raman modes of NbP harden with increasing pressure and exhibit a slope change at Pc˜9 GPa. The pressure-dependent resistivity exhibits a minimum at Pc. The temperature coefficient of resistivity below Pc is positive as expected for semimetals but changes significantly in the high-pressure phase. Using DFT calculations, we show that these anomalies are associated with a pressure-induced Lifshitz transition, which involves the appearance of electron and hole pockets in its electronic structure. In contrast, the results of Raman and synchrotron x-ray diffraction experiments on TaP and DFT calculations show that TaP is quite robust under pressure and does not undergo any phase transition.

  3. Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

    PubMed

    Besley, Nicholas A

    2016-10-11

    The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

  4. Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates.

    PubMed

    Preuße, Marie; Bokarev, Sergey I; Aziz, Saadullah G; Kühn, Oliver

    2016-11-01

    The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allows to substantially decrease the requirements on computational resources if compared to a full supermolecular quantum chemical treatment. This holds true, in particular, in cases where the dipole approximation to the electronic transition charge density can be applied. The computational protocol was applied to the calculation of X-ray spectra of the hemin complex, which forms dimers in aqueous solution. The aggregation effects were found to be comparable to the spectral alterations due to the replacement of the axial ligand by solvent molecules.

  5. All-temperature magnon theory of ferromagnetism

    NASA Astrophysics Data System (ADS)

    Datta, Sambhu N.; Panda, Anirban

    2009-08-01

    We present an all-temperature magnon formalism for ferromagnetic solids. To our knowledge, this is the first time that all-temperature spin statistics have been calculated. The general impression up to now is that the magnon formalism breaks down at the Curie point as it introduces a series expansion and unphysical states. Our treatment is based on an accurate quantum mechanical representation of the Holstein-Primakoff transformation. To achieve this end, we introduce the 'Kubo operator'. The treatment is valid for all 14 types of Bravais lattices, and not limited to simple cubic unit cells. In the present work, we carry out a zeroth-order treatment involving all possible spin states, and leaving out all unphysical states. In a subsequent paper we will show that the perturbed energy values are very different, but the magnetic properties undergo only small modifications from the zeroth-order results.

  6. Enhanced Adsorption of p-Arsanilic Acid from Water by Amine-Modified UiO-67 as Examined Using Extended X-ray Absorption Fine Structure, X-ray Photoelectron Spectroscopy, and Density Functional Theory Calculations.

    PubMed

    Tian, Chen; Zhao, Jian; Ou, Xinwen; Wan, Jieting; Cai, Yuepeng; Lin, Zhang; Dang, Zhi; Xing, Baoshan

    2018-03-20

    p-Arsanilic acid ( p-ASA) is an emerging organoarsenic pollutant comprising both inorganic and organic moieties. For the efficient removal of p-ASA, adsorbents with high adsorption affinity are urgently needed. Herein, amine-modified UiO-67 (UiO-67-NH 2 ) metal-organic frameworks (MOFs) were synthesized, and their adsorption affinities toward p-ASA were 2 times higher than that of the pristine UiO-67. Extended X-ray absorption fine structure (EXAFS), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculation results revealed adsorption through a combination of As-O-Zr coordination, hydrogen bonding, and π-π stacking, among which As-O-Zr coordination was the dominant force. Amine groups played a significant role in enhancing the adsorption affinity through strengthening the As-O-Zr coordination and π-π stacking, as well as forming new adsorption sites via hydrogen bonding. UiO-67-NH 2 s could remove p-ASA at low concentrations (<5 mg L -1 ) in simulated natural and wastewaters to an arsenic level lower than that of the drinking water standard of World Health Organization (WHO) and the surface water standard of China, respectively. This work provided an emerging and promising method to increase the adsorption affinity of MOFs toward pollutants containing both organic and inorganic moieties, via modifying functional groups based on the pollutant structure to achieve synergistic adsorption effect.

  7. Structure factor of blends of solvent-free nanoparticle-organic hybrid materials: density-functional theory and small angle X-ray scattering.

    PubMed

    Yu, Hsiu-Yu; Srivastava, Samanvaya; Archer, Lynden A; Koch, Donald L

    2014-12-07

    We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials.

  8. 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.

  9. Electronic Reconstruction at the Isopolar LaTiO3/LaFeO3 Interface: An X-Ray Photoemission and Density-Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Kleibeuker, J. E.; Zhong, Z.; Nishikawa, H.; Gabel, J.; Müller, A.; Pfaff, F.; Sing, M.; Held, K.; Claessen, R.; Koster, G.; Rijnders, G.

    2014-12-01

    We report the formation of a nonmagnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO3 and the antiferromagnetic charge transfer insulator LaFeO3. By density-functional theory calculations, we find that the formation of this interface state is driven by the combination of O band alignment and crystal field splitting energy of the t2 g and eg bands. As a result of these two driving forces, the Fe 3 d bands rearrange and electrons are transferred from Ti to Fe. This picture is supported by x-ray photoelectron spectroscopy, which confirms the rearrangement of the Fe 3 d bands and reveals an unprecedented charge transfer up to 1.2 ±0.2 e-/interface unit cell in our LaTiO3/LaFeO3 heterostructures.

  10. Si Nanoribbons on Ag(110) Studied by Grazing-Incidence X-Ray Diffraction, Scanning Tunneling Microscopy, and Density-Functional Theory: Evidence of a Pentamer Chain Structure.

    PubMed

    Prévot, Geoffroy; Hogan, Conor; Leoni, Thomas; Bernard, Romain; Moyen, Eric; Masson, Laurence

    2016-12-30

    We report a combined grazing incidence x-ray diffraction (GIXD), scanning tunneling microscopy (STM), and density-functional theory (DFT) study which clearly elucidates the atomic structure of the Si nanoribbons grown on the missing-row reconstructed Ag(110) surface. Our study allows us to discriminate between the theoretical models published in the literature, including the most stable atomic configurations and those based on a missing-row reconstructed Ag(110) surface. GIXD measurements unambiguously validate the pentamer model grown on the reconstructed surface, obtained from DFT. This pentamer atomistic model accurately matches the high-resolution STM images of the Si nanoribbons adsorbed on Ag(110). Our study closes the long-debated atomic structure of the Si nanoribbons grown on Ag(110) and definitively excludes a honeycomb structure similar to that of freestanding silicene.

  11. Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory.

    PubMed

    Murata, Koichi; Kirkham, Christopher; Shimomura, Masaru; Nitta, Kiyofumi; Uruga, Tomoya; Terada, Yasuko; Nittoh, Koh-Ichi; Bowler, David R; Miki, Kazushi

    2017-04-20

    We successfully characterized the local structures of Bi atoms in a wire-δ-doped layer (1/8 ML) in a Si crystal, using wavelength dispersive fluorescence x-ray absorption fine structure at the beamline BL37XU, in SPring-8, with the help of density functional theory calculations. It was found that the burial of Bi nanolines on the Si(0 0 1) surface, via growth of Si capping layer at 400 °C by molecular beam epitaxy, reduced the Bi-Si bond length from [Formula: see text] to [Formula: see text] Å. We infer that following epitaxial growth the Bi-Bi dimers of the nanoline are broken, and the Bi atoms are located at substitutional sites within the Si crystal, leading to the shorter Bi-Si bond lengths.

  12. An improved ray theory and transfer matrix method-based model for lightning electromagnetic pulses propagating in Earth-ionosphere waveguide and its applications

    NASA Astrophysics Data System (ADS)

    Qin, Zilong; Chen, Mingli; Zhu, Baoyou; Du, Ya-ping

    2017-01-01

    An improved ray theory and transfer matrix method-based model for a lightning electromagnetic pulse (LEMP) propagating in Earth-ionosphere waveguide (EIWG) is proposed and tested. The model involves the presentation of a lightning source, parameterization of the lower ionosphere, derivation of a transfer function representing all effects of EIWG on LEMP sky wave, and determination of attenuation mode of the LEMP ground wave. The lightning source is simplified as an electric point dipole standing on Earth surface with finite conductance. The transfer function for the sky wave is derived based on ray theory and transfer matrix method. The attenuation mode for the ground wave is solved from Fock's diffraction equations. The model is then applied to several lightning sferics observed in central China during day and night times within 1000 km. The results show that the model can precisely predict the time domain sky wave for all these observed lightning sferics. Both simulations and observations show that the lightning sferics in nighttime has a more complicated waveform than in daytime. Particularly, when a LEMP propagates from east to west (Φ = 270°) and in nighttime, its sky wave tends to be a double-peak waveform (dispersed sky wave) rather than a single peak one. Such a dispersed sky wave in nighttime may be attributed to the magneto-ionic splitting phenomenon in the lower ionosphere. The model provides us an efficient way for retrieving the electron density profile of the lower ionosphere and hence to monitor its spatial and temporal variations via lightning sferics.

  13. Carbon X-ray absorption spectra of fluoroethenes and acetone: a study at the coupled cluster, density functional, and static-exchange levels of theory.

    PubMed

    Fransson, Thomas; Coriani, Sonia; Christiansen, Ove; Norman, Patrick

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger π-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to π∗-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate π∗-peak separations due to spectral compressions, a characteristic which is inherent to this

  14. Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

    SciTech Connect

    Fransson, Thomas; Norman, Patrick; Coriani, Sonia

    2013-03-28

    Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as themore » state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger {pi}-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to {pi}*-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate {pi}*-peak separations due to spectral compressions, a characteristic which is inherent to

  15. Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

    PubMed

    Nascimento, Daniel R; DePrince, A Eugene

    2017-07-06

    An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

  16. Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy

    NASA Astrophysics Data System (ADS)

    Derricotte, Wallace D.

    The aim of this dissertation is to address the theoretical challenges of calculating core-excited states within the framework of orthogonality constrained density functional theory (OCDFT). OCDFT is a well-established variational, time independent formulation of DFT for the computation of electronic excited states. In this work, the theory is first extended to compute core-excited states and generalized to calculate multiple excited state solutions. An initial benchmark is performed on a set of 40 unique core-excitations, highlighting that OCDFT excitation energies have a mean absolute error of 1.0 eV. Next, a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects is presented and combined with OCDFT in an effort to calculate core excited states of transition metal complexes. The X2C-OCDFT spectra of three organotitanium complexes (TiCl4, TiCpCl3, and TiCp2Cl2) are shown to be in good agreement with experimental results and show a maximum absolute error of 5-6 eV. Next the issue of assigning core excited states is addressed by introducing an automated approach to analyzing the excited state MO by quantifying its local contributions using a unique orbital basis known as localized intrinsic valence virtual orbitals (LIVVOs). The utility of this approach is highlighted by studying sulfur core-excitations in ethanethiol and benzenethiol, as well as the hydrogen bonding in the water dimer. Finally, an approach to selectively target specic core-excited states in OCDFT based on atomic orbital subspace projection is presented in an effort to target core excited states of chemisorbed organic molecules. The core excitation spectrum of pyrazine chemisorbed on Si(100) is calculated using OCDFT and further characterized using the LIVVO approach.

  17. One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities.

    PubMed

    Rasool, Nasir; Kanwal, Aqsa; Rasheed, Tehmina; Ain, Quratulain; Mahmood, Tariq; Ayub, Khurshid; Zubair, Muhammad; Khan, Khalid Mohammed; Arshad, Muhammad Nadeem; M Asiri, Abdullah; Zia-Ul-Haq, Muhammad; Jaafar, Hawa Z E

    2016-06-28

    Synthesis of 2,5-bisarylthiophenes was accomplished by sequential Suzuki cross coupling reaction of 2-bromo-5-chloro thiophenes. Density functional theory (DFT) studies were carried out at the B3LYP/6-31G(d, p) level of theory to compare the geometric parameters of 2,5-bisarylthiophenes with those from X-ray diffraction results. The synthesized compounds are screened for in vitro bacteria scavenging abilities. At the concentration of 50 and 100 μg/mL, compounds 2b, 2c, 2d, 3c, and 3f with IC50-values of 51.4, 52.10, 58.0, 56.2, and 56.5 μg/mL respectively, were found most potent against E. coli. Among all the synthesized compounds 2a, 2d, 3c, and 3e with the least values of IC50 77, 76.26, 79.13 μg/mL respectively showed significant antioxidant activities. Almost all of the compounds showed good antibacterial activity against Escherichia coli, whereas 2-chloro-5-(4-methoxyphenyl) thiophene (2b) was found most active among all synthesized compound with an IC50 value of 51.4 μg/mL. All of the synthesized compounds were screened for nitric oxide scavenging activity as well. Frontier molecular orbitals (FMOs) and molecular electrostatic potentials of the target compounds were also studied theoretically to account for their relative reactivity.

  18. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

    PubMed

    Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

    2018-04-10

    X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

  19. Combined angle-resolved X-ray photoelectron spectroscopy, density functional theory and kinetic study of nitridation of gallium arsenide

    NASA Astrophysics Data System (ADS)

    Mehdi, H.; Monier, G.; Hoggan, P. E.; Bideux, L.; Robert-Goumet, C.; Dubrovskii, V. G.

    2018-01-01

    The high density of interface and surface states that cause the strong Fermi pinning observed on GaAs surfaces can be reduced by depositing GaN ultra-thin films on GaAs. To further improve this passivation, it is necessary to investigate the nitridation phenomena by identifying the distinct steps occurring during the process and to understand and quantify the growth kinetics of GaAs nitridation under different conditions. Nitridation of the cleaned GaAs substrate was performed using N2 plasma source. Two approaches have been combined. Firstly, an AR-XPS (Angle Resolved X-ray Photoelectron Spectroscopy) study is carried out to determine the chemical environments of the Ga, As and N atoms and the composition depth profile of the GaN thin film which allow us to summarize the nitridation process in three steps. Moreover, the temperature and time treatment have been investigated and show a significant impact on the formation of the GaN layer. The second approach is a refined growth kinetic model which better describes the GaN growth as a function of the nitridation time. This model clarifies the exchange mechanism of arsenic with nitrogen atoms at the GaN/GaAs interface and the phenomenon of quasi-saturation of the process observed experimentally.

  20. Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application

    PubMed Central

    Boldon, Lauren; Laliberte, Fallon; Liu, Li

    2015-01-01

    In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics’ equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques. PMID:25721341

  1. Review of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application.

    PubMed

    Boldon, Lauren; Laliberte, Fallon; Liu, Li

    2015-01-01

    In this paper, the fundamental concepts and equations necessary for performing small angle X-ray scattering (SAXS) experiments, molecular dynamics (MD) simulations, and MD-SAXS analyses were reviewed. Furthermore, several key biological and non-biological applications for SAXS, MD, and MD-SAXS are presented in this review; however, this article does not cover all possible applications. SAXS is an experimental technique used for the analysis of a wide variety of biological and non-biological structures. SAXS utilizes spherical averaging to produce one- or two-dimensional intensity profiles, from which structural data may be extracted. MD simulation is a computer simulation technique that is used to model complex biological and non-biological systems at the atomic level. MD simulations apply classical Newtonian mechanics' equations of motion to perform force calculations and to predict the theoretical physical properties of the system. This review presents several applications that highlight the ability of both SAXS and MD to study protein folding and function in addition to non-biological applications, such as the study of mechanical, electrical, and structural properties of non-biological nanoparticles. Lastly, the potential benefits of combining SAXS and MD simulations for the study of both biological and non-biological systems are demonstrated through the presentation of several examples that combine the two techniques.

  2. Formulation of dynamical theory of X-ray diffraction for perfect crystals in the Laue case using the Riemann surface.

    PubMed

    Saka, Takashi

    2016-05-01

    The dynamical theory for perfect crystals in the Laue case was reformulated using the Riemann surface, as used in complex analysis. In the two-beam approximation, each branch of the dispersion surface is specified by one sheet of the Riemann surface. The characteristic features of the dispersion surface are analytically revealed using four parameters, which are the real and imaginary parts of two quantities specifying the degree of departure from the exact Bragg condition and the reflection strength. By representing these parameters on complex planes, these characteristics can be graphically depicted on the Riemann surface. In the conventional case, the absorption is small and the real part of the reflection strength is large, so the formulation is the same as the traditional analysis. However, when the real part of the reflection strength is small or zero, the two branches of the dispersion surface cross, and the dispersion relationship becomes similar to that of the Bragg case. This is because the geometrical relationships among the parameters are similar in both cases. The present analytical method is generally applicable, irrespective of the magnitudes of the parameters. Furthermore, the present method analytically revealed many characteristic features of the dispersion surface and will be quite instructive for further numerical calculations of rocking curves.

  3. The Detection of Circumnuclear X-Ray Emission from the Seyfert Galaxy NGC 3516

    NASA Technical Reports Server (NTRS)

    George, I. M.; Turner, T. J.; Netzer, H.; Kraemer, S. B.; Ruiz, J.; Chelouche, D.; Crenshaw, D. M.; Yaqoob, T.; Nandra, K.; Mushotzky, R. F.; hide

    2001-01-01

    We present the first high-resolution, X-ray image of the circumnuclear regions of the Seyfert 1 galaxy NGC 3516, using the Chandra X-ray Observatory (CXO). All three of the CXO observations reported were performed with one of the two grating assemblies in place, and here we restrict our analysis to undispersed photons (i.e. those detected in the zeroth-order). A previously-unknown X-ray source is detected approximately 6 arcsec (1.1h(sub 75)(exp -1) kpc) NNE of the nucleus (position angle approximately 29 degrees) which we designate CXOU 110648.1 + 723412. Its spectrum can be characterized as a power law with a photon index (Gamma) approximately 1.8 - 2.6, or as thermal emission with a temperature kT approximately 0.7 - 3 keV. Assuming a location within NGC 3516, isotropic emission implies a luminosity L approximately 2 - 8 x 10(exp 39)h(sub 75)(exp-2) erg s(exp -1) in the 0.4 - 2 keV band. If due to a single point source, the object is super-Eddington for a 1.4 solar mass neutron star. However, multiple sources or a small, extended source cannot be excluded using the current data. Large-scale extended S-ray emission is also detected out to approximately 10 arcsec (approximately 2h(sub 75)(exp -1) kpc) from the nucleus to the NE and SW, and is approximately aligned with the morphologies of the radio emission and extended narrow emission line region (ENLR). The mean luminosity of this emission is 1 - 5 x 10(exp 37)h(sub 75)(exp -2) erg s(exp -1) arcsec(exp -2), in the 0.4 - 2 keV band. Unfortunately the current data cannot usefully constrain its spectrum. These results are consistent with earlier suggestions of circumnuclear X-ray emissi in NGC 3516 based on ROSAT observations, and thus provide the first clear detection of extended X-ray emission in a Seyfert 1.0 galaxy. If the extended emission is due to scattering of the nuclear X-ray continuum, then the pressure in the X-ray emitting gas is at least two orders of magnitude too small to provide the confining

  4. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

    PubMed

    Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J

    2013-10-02

    Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

  5. Identifying the Thermal Decomposition Mechanism of Guaiacol on Pt(111): An Integrated X-ray Photoelectron Spectroscopy and Density Functional Theory Study

    SciTech Connect

    Hensley, Alyssa J.; Wockel, Claudia; Gleichweit, Christoph

    Using a concerted effort from both experiment and theory, we determine the thermal decomposition mechanism for guaiacol on Pt(111), a reaction of interest in the area of bio-oil upgrading. This work serves as a demonstration of the power of combining in situ temperature-programmed X-ray photoelectron spectroscopy cos (TPXPS) and density functional theory (DFT) to elucidate complex reaction mechanisms occurring on heterogeneous surfaces. At low temperature (230 K), guaiacol was found to chemisorb with the aromatic ring parallel to the Pt(111) surface with five distinct carbon species and three oxygen species. As the temperature was increased, TPXPS showed several significant changesmore » to the surface species. The increase in the species associated with the decomposition of the functional groups of guaiacol is followed by their subsequent disappearance and an increase in the nonaromatic carbon signal. On the basis of an energetic analysis of the various mechanisms using DFT, along with the comparison of the experimentally and theoretically derived core-level binding energies, we determined that guaiacol's decomposition mechanism occurs via the dehydrogenation of both the methyl and hydroxyl functional groups, followed by demethylation of the CH2 or CH group to form 1,2-benzoquinone. Further heating to above 375 K likely breaks the aromatic ring and results in the rapid formation and desorption of CO, accounting for the disappearance of the 0 is signal above 450 K These results show that a knowledgeable application of TPXPS and DFT can result in the quantitative identification of surface species during complex reactions, providing insight useful for the design of future heterogeneous surfaces.« less

  6. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

    PubMed

    Verma, Prakash; Bartlett, Rodney J

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  7. Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption

    NASA Astrophysics Data System (ADS)

    Zheng, Xueli; Zhang, Bo; de Luna, Phil; Liang, Yufeng; Comin, Riccardo; Voznyy, Oleksandr; Han, Lili; García de Arquer, F. Pelayo; Liu, Min; Dinh, Cao Thang; Regier, Tom; Dynes, James J.; He, Sisi; Xin, Huolin L.; Peng, Huisheng; Prendergast, David; Du, Xiwen; Sargent, Edward H.

    2018-02-01

    The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. We took the view that generating transition-metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Here, using density functional theory, we find that the formation energy of desired Ni4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal P. We therefore synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics with in situ soft X-ray absorption spectroscopy (sXAS). In situ sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni4+ under low overpotential conditions. The NiCoFeP catalyst outperforms IrO2 and retains its performance following 100 h of operation. We showcase NiCoFeP in a membrane-free CO2 electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm-2, reducing CO2 into CO and oxidizing H2O to O2 with a 64% electricity-to-chemical-fuel efficiency.

  8. Optical force on a large sphere illuminated by Bessel beams: comparisons between ray optics method and generalized Lorenz-Mie theory.

    PubMed

    Song, Shukun; Wang, Neng; Lu, Wanli; Lin, Zhifang

    2014-10-01

    Optical forces are calculated for a dielectric spherical particle illuminated by a zero-order Bessel beam based on both the generalized Lorenz-Mie theory (GLMT) and the ray optics method (ROM). Particles with positive and negative refractive indices are examined. The peculiar characteristics of the Bessel beam allow for analytical expressions for the beam shape coefficients required in the GLMT as well as a decomposition of optical force into the gradient and the scattering forces irrespective of the particle size, which enable respective comparisons for the gradient and scattering forces between the results obtained from the GLMT and the ROM. Our results demonstrate that the discrepancy between the results obtained from the GLMT and the ROM depends on the particle refractive index np, the particle size, and, also, the particle location in the beam field. As the particle size increases, the difference between the results from the GLMT and the ROM shows a general tendency of decreasing, as can be expected, but the change may exhibit oscillatory rather than monotonic behavior. A phase diagram is presented that displays the regime for particle size and refractive index where a specified accuracy can be achieved for optical force by the ROM.

  9. Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption

    DOE PAGES

    Zheng, Xueli; Zhang, Bo; De Luna, Phil; ...

    2017-11-20

    The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. Here, we took the view that generating transition metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Using density functional theory, we find that the formation energy of desired Ni 4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal phosphorus. Here we synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics by employing in situ soft X-ray absorption (sXAS). In situmore » sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni 4+ under low overpotential conditions. NiCoFeP catalyst outperforms IrO 2 and retains its performance following 100 hours of operation. We showcase NiCoFeP in a membrane-free CO 2 electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm -2, reducing CO 2 into CO and oxidizing H 2O to O 2 with a 64% electricity-to-chemical-fuel efficiency.« less

  10. Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption

    SciTech Connect

    Zheng, Xueli; Zhang, Bo; De Luna, Phil

    The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. Here, we took the view that generating transition metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Using density functional theory, we find that the formation energy of desired Ni 4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal phosphorus. Here we synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics by employing in situ soft X-ray absorption (sXAS). In situmore » sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni 4+ under low overpotential conditions. NiCoFeP catalyst outperforms IrO 2 and retains its performance following 100 hours of operation. We showcase NiCoFeP in a membrane-free CO 2 electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm -2, reducing CO 2 into CO and oxidizing H 2O to O 2 with a 64% electricity-to-chemical-fuel efficiency.« less

  11. Monochromatic X-ray-induced thermal effect on four-reflection “nested” meV-monochromators: dynamical diffraction theory and finite-element analysis

    NASA Astrophysics Data System (ADS)

    Hu, Ling-Fei; Gao, Li-Dan; Li, Zhen-Jie; Wang, Shan-Feng; Sheng, Wei-Fan; Liu, Peng; Xu, Wei

    2015-09-01

    The high energy resolution monochromator (HRM) is widely used in inelastic scattering programs to detect phonons with energy resolution, down to the meV level. Although the large amount of heat from insertion devices can be reduced by a high heat-load monochromator, the unbalanced heat load on the inner pair of crystals in a nested HRM can affect its overall performance. Here, a theoretical analysis of the unbalanced heat load using dynamical diffraction theory and finite element analysis is presented. By utilizing the ray-tracing method, the performance of different HRM nesting configurations is simulated. It is suggested that the heat balance ratio, energy resolution, and overall spectral transmission efficiency are the figures of merit for evaluating the performance of nested HRMs. Although the present study is mainly focused on nested HRMs working at 57Fe nuclear resonant energy at 14.4 keV, it is feasible to extend this to other nested HRMs working at different energies.

  12. New Pyrazole-Hydrazone Derivatives: X-ray Analysis, Molecular Structure Investigation via Density Functional Theory (DFT) and Their High In-Situ Catecholase Activity.

    PubMed

    Karrouchi, Khalid; Yousfi, El Bekkaye; Sebbar, Nada Kheira; Ramli, Youssef; Taoufik, Jamal; Ouzidan, Younes; Ansar, M'hammed; Mabkhot, Yahia N; Ghabbour, Hazem A; Radi, Smaail

    2017-10-25

    The development of low-cost catalytic systems that mimic the activity of tyrosinase enzymes (Catechol oxidase) is of great promise for future biochemistry technologic demands. Herein, we report the synthesis of new biomolecules systems based on hydrazone derivatives containing a pyrazole moiety ( L1 - L6 ) with superior catecholase activity. Crystal structures of L1 and L2 biomolecules were determined by X-ray single crystal diffraction (XRD). Optimized geometrical parameters were calculated by density functional theory (DFT) at B3LYP/6-31G (d, p) level and were found to be in good agreement with single crystal XRD data. Copper (II) complexes of the compounds ( L1 - L6 ), generated in-situ, were investigated for their catalytic activities towards the oxidation reaction of catechol to ortho -quinone with the atmospheric dioxygen, in an attempt to model the activity of the copper containing enzyme tyrosinase. The studies showed that the activities depend on four parameters: the nature of the ligand, the nature of counter anion, the nature of solvent and the concentration of ligand. The Cu(II)-ligands, given here, present the highest catalytic activity (72.920 μmol·L -1 ·min -1 ) among the catalysts recently reported in the existing literature.

  13. X-ray Diffraction and Density Functional Theory Provide Insight into Vanadate Binding to Homohexameric Bromoperoxidase II and the Mechanism of Bromide Oxidation.

    PubMed

    Radlow, Madlen; Czjzek, Mirjam; Jeudy, Alexandra; Dabin, Jerome; Delage, Ludovic; Leblanc, Catherine; Hartung, Jens

    2018-05-18

    X-ray diffraction of native bromoperoxidase II (EC 1.11.1.18) from the brown alga Ascophyllum nodosum reveals at a resolution of 2.26 Å details of orthovanadate binding and homohexameric protein organization. Three dimers interwoven in contact regions and tightened by hydrogen-bond-clamped guanidinium stacks along with regularly aligned water molecules form the basic structure of the enyzme. Intra- and intermolecular disulfide bridges further stabilize the enzyme preventing altogether the protein from denaturing up to a temperature of 90 °C, as evident from dynamic light scattering and the on-gel ortho-dianisidine assay. Every monomer binds one equivalent of orthovanadate in a cavity formed from side chains of three histidines, two arginines, one lysine, serine, and tryptophan. Protein binding occurs primarily through hydrogen bridges and superimposed by Coulomb attraction according to thermochemical model on density functional level of theory (B3LYP/6-311++G**). The strongest attractor is the arginine side chain mimic N-methylguanidinium, enhancing in positive cooperative manner hydrogen bridges toward weaker acceptors, such as residues from lysine and serine. Activating hydrogen peroxide occurs in the thermochemical model by side-on binding in orthovanadium peroxoic acid, oxidizing bromide with virtually no activation energy to hydrogen bonded hypobromous acid.

  14. Theory-driven design of high-valence metal sites for water oxidation confirmed using in situ soft X-ray absorption.

    PubMed

    Zheng, Xueli; Zhang, Bo; De Luna, Phil; Liang, Yufeng; Comin, Riccardo; Voznyy, Oleksandr; Han, Lili; García de Arquer, F Pelayo; Liu, Min; Dinh, Cao Thang; Regier, Tom; Dynes, James J; He, Sisi; Xin, Huolin L; Peng, Huisheng; Prendergast, David; Du, Xiwen; Sargent, Edward H

    2018-02-01

    The efficiency with which renewable fuels and feedstocks are synthesized from electrical sources is limited at present by the sluggish oxygen evolution reaction (OER) in pH-neutral media. We took the view that generating transition-metal sites with high valence at low applied bias should improve the activity of neutral OER catalysts. Here, using density functional theory, we find that the formation energy of desired Ni 4+ sites is systematically modulated by incorporating judicious combinations of Co, Fe and non-metal P. We therefore synthesized NiCoFeP oxyhydroxides and probed their oxidation kinetics with in situ soft X-ray absorption spectroscopy (sXAS). In situ sXAS studies of neutral-pH OER catalysts indicate ready promotion of Ni 4+ under low overpotential conditions. The NiCoFeP catalyst outperforms IrO 2 and retains its performance following 100 h of operation. We showcase NiCoFeP in a membrane-free CO 2 electroreduction system that achieves a 1.99 V cell voltage at 10 mA cm -2 , reducing CO 2 into CO and oxidizing H 2 O to O 2 with a 64% electricity-to-chemical-fuel efficiency.

  15. Comprehension of direct extraction of hydrophilic antioxidants using vegetable oils by polar paradox theory and small angle X-ray scattering analysis.

    PubMed

    Li, Ying; Fabiano-Tixier, Anne Sylvie; Ruiz, Karine; Rossignol Castera, Anne; Bauduin, Pierre; Diat, Olivier; Chemat, Farid

    2015-04-15

    Since the polar paradox theory rationalised the fact that polar antioxidants are more effective in nonpolar media, extractions of phenolic compounds in vegetable oils were inspired and achieved in this study for obtaining oils enriched in phenolic compounds. Moreover, the influence of surfactants on the extractability of phenolic compounds was experimentally studied first, followed by the small angle X-ray scattering analysis for the oil structural observation before and after extraction so as to better understand the dissolving mechanism underpinning the extraction. The results showed a significant difference on the extraction yield of phenolic compounds among oils, which was mainly dependent on their composition instead of the unsaturation of fatty acids. Appropriate surfactant additions could significantly improve extraction yield for refined sunflower oils, which 1% w/w addition of glyceryl oleate was determined as the optimal. Besides, 5% w/w addition of lecithin performed the best in oil enrichments compared with mono- and di-glycerides. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

    PubMed

    Verma, Prakash; Derricotte, Wallace D; Evangelista, Francesco A

    2016-01-12

    Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In this work we report a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects and its combination with a recently developed OCDFT approach to compute a manifold of core-valence excited states. The inclusion of scalar relativistic effects in OCDFT reduces the mean absolute error of second-row elements core-valence excitations from 10.3 to 2.3 eV. For all the excitations considered, the results from X2C calculations are also found to be in excellent agreement with those from low-order spin-free Douglas-Kroll-Hess relativistic Hamiltonians. The X2C-OCDFT NEXAS spectra of three organotitanium complexes (TiCl4, TiCpCl3, TiCp2Cl2) are in very good agreement with unshifted experimental results and show a maximum absolute error of 5-6 eV. In addition, a decomposition of the total transition dipole moment into partial atomic contributions is proposed and applied to analyze the nature of the Ti pre-edge transitions in the three organotitanium complexes.

  17. Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy.

    PubMed

    Spencer, Liam P; Yang, Ping; Minasian, Stefan G; Jilek, Robert E; Batista, Enrique R; Boland, Kevin S; Boncella, James M; Conradson, Steven D; Clark, David L; Hayton, Trevor W; Kozimor, Stosh A; Martin, Richard L; MacInnes, Molly M; Olson, Angela C; Scott, Brian L; Shuh, David K; Wilkerson, Marianne P

    2013-02-13

    Synthetic routes to salts containing uranium bis-imido tetrahalide anions [U(NR)(2)X(4)](2-) (X = Cl(-), Br(-)) and non-coordinating NEt(4)(+) and PPh(4)(+) countercations are reported. In general, these compounds can be prepared from U(NR)(2)I(2)(THF)(x) (x = 2 and R = (t)Bu, Ph; x = 3 and R = Me) upon addition of excess halide. In addition to providing stable coordination complexes with Cl(-), the [U(NMe)(2)](2+) cation also reacts with Br(-) to form stable [NEt(4)](2)[U(NMe)(2)Br(4)] complexes. These materials were used as a platform to compare electronic structure and bonding in [U(NR)(2)](2+) with [UO(2)](2+). Specifically, Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT and TDDFT) were used to probe U-Cl bonding interactions in [PPh(4)](2)[U(N(t)Bu)(2)Cl(4)] and [PPh(4)](2)[UO(2)Cl(4)]. The DFT and XAS results show the total amount of Cl 3p character mixed with the U 5f orbitals was roughly 7-10% per U-Cl bond for both compounds, which shows that moving from oxo to imido has little effect on orbital mixing between the U 5f and equatorial Cl 3p orbitals. The results are presented in the context of recent Cl K-edge XAS and DFT studies on other hexavalent uranium chloride systems with fewer oxo or imido ligands.

  18. Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).

    PubMed

    Löble, Matthias W; Keith, Jason M; Altman, Alison B; Stieber, S Chantal E; Batista, Enrique R; Boland, Kevin S; Conradson, Steven D; Clark, David L; Lezama Pacheco, Juan; Kozimor, Stosh A; Martin, Richard L; Minasian, Stefan G; Olson, Angela C; Scott, Brian L; Shuh, David K; Tyliszczak, Tolek; Wilkerson, Marianne P; Zehnder, Ralph A

    2015-02-25

    Covalency in Ln-Cl bonds of Oh-LnCl6(x-) (x = 3 for Ln = Ce(III), Nd(III), Sm(III), Eu(III), Gd(III); x = 2 for Ln = Ce(IV)) anions has been investigated, primarily using Cl K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT); however, Ce L3,2-edge and M5,4-edge XAS were also used to characterize CeCl6(x-) (x = 2, 3). The M5,4-edge XAS spectra were modeled using configuration interaction calculations. The results were evaluated as a function of (1) the lanthanide (Ln) metal identity, which was varied across the series from Ce to Gd, and (2) the Ln oxidation state (when practical, i.e., formally Ce(III) and Ce(IV)). Pronounced mixing between the Cl 3p- and Ln 5d-orbitals (t2g* and eg*) was observed. Experimental results indicated that Ln 5d-orbital mixing decreased when moving across the lanthanide series. In contrast, oxidizing Ce(III) to Ce(IV) had little effect on Cl 3p and Ce 5d-orbital mixing. For LnCl6(3-) (formally Ln(III)), the 4f-orbitals participated only marginally in covalent bonding, which was consistent with historical descriptions. Surprisingly, there was a marked increase in Cl 3p- and Ce(IV) 4f-orbital mixing (t1u* + t2u*) in CeCl6(2-). This unexpected 4f- and 5d-orbital participation in covalent bonding is presented in the context of recent studies on both tetravalent transition metal and actinide hexahalides, MCl6(2-) (M = Ti, Zr, Hf, U).

  19. The origin of cosmic rays

    NASA Technical Reports Server (NTRS)

    Eichler, D.

    1986-01-01

    Data related to the development of cosmic rays are discussed. The relationship between cosmic ray production and the steady-state Boltzmann equation is analyzed. The importance of the power-law spectrum, the scattering rate, the theory of shock acceleration, anisotropic instabilities, and cosmic ray diffusion in the formation of cosmic rays is described. It is noted that spacecraft observations at the earth's bow shock are useful for studying cosmic rays and that the data support the collisionless shock-wave theory of cosmic ray origin.

  20. 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.

    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 complexesmore » 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.« less

  1. Simulating Ru L3-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.

    2013-05-01

    Ruthenium L2,3-edge X-ray absorption (XA) spectroscopy probes transitions from core 2p orbitals to the 4d levels of the atom and is a powerful tool for interrogating the local electronic and molecular structure around the metal atom. However, a molecular-level interpretation of the Ru L2,3-edge spectral lineshapes is often complicated by spin–orbit coupling (SOC) and multiplet effects. In this study, we develop spin-free time-dependent density functional theory (TDDFT) as a viable and predictive tool to simulate the Ru L3-edge spectra. We successfully simulate and analyze the ground state Ru L3-edge XA spectra of a series of RuII and RuIII complexes: [Ru(NH3)6]2+/3+,more » [Ru(CN)6]4-/3-, [RuCl6]4-/3-, and the ground (1A1) and photoexcited (3MLCT) transient states of [Ru(bpy)3]2+ and Ru(dcbpy)2(NCS)2 (termed N3). The TDDFT simulations reproduce all the experimentally observed features in Ru L3-edge XA spectra. The advantage of using TDDFT to assign complicated Ru L3-edge spectra is illustrated by its ability to identify ligand specific charge transfer features in complex molecules. We conclude that the B3LYP functional is the most reliable functional for accurately predicting the location of charge transfer features in these spectra. Experimental and simulated Ru L3-edge XA spectra are presented for the transition metal mixed-valence dimers [(NC)5MII-CN-RuIII(NH3)5]- (where M = Fe or Ru) dissolved in water. We explore the spectral signatures of electron delocalization in Ru L3-edge XA spectroscopy and our simulations reveal that the inclusion of explicit solvent molecules is crucial for reproducing the experimentally determined valencies, highlighting the importance of the role of the solvent in transition metal charge transfer chemistry.« less

  2. Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation.

    PubMed

    González-López, Jorge; Cockcroft, Jeremy K; Fernández-González, Ángeles; Jimenez, Amalia; Grau-Crespo, Ricardo

    2017-10-01

    The cobalt carbonate hydroxide Co 2 CO 3 (OH) 2 is a technologically important solid which is used as a precursor for the synthesis of cobalt oxides in a wide range of applications. It also has relevance as a potential immobilizer of the toxic element cobalt in the natural environment, but its detailed crystal structure is so far unknown. The structure of Co 2 CO 3 (OH) 2 has now been investigated using density functional theory (DFT) simulations and powder X-ray diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. Two possible monoclinic phases are considered, with closely related but symmetrically different crystal structures, based on those of the minerals malachite [Cu 2 CO 3 (OH) 2 ] and rosasite [Cu 1.5 Zn 0.5 CO 3 (OH) 2 ], as well as an orthorhombic phase that can be seen as a common parent structure for the two monoclinic phases, and a triclinic phase with the structure of the mineral kolwezite [Cu 1.34 Co 0.66 CO 3 (OH) 2 ]. The DFT simulations predict that the rosasite-like and malachite-like phases are two different local minima of the potential energy landscape for Co 2 CO 3 (OH) 2 and are practically degenerate in energy, while the orthorhombic and triclinic structures are unstable and experience barrierless transformations to the malachite phase upon relaxation. The best fit to the PXRD data is obtained using a rosasite model [monoclinic with space group P112 1 /n and cell parameters a = 3.1408 (4) Å, b = 12.2914 (17) Å, c = 9.3311 (16) Å and γ = 82.299 (16)°]. However, some features of the PXRD pattern are still not well accounted for by this refinement and the residual parameters are relatively poor. The relationship between the rosasite and malachite phases of Co 2 CO 3 (OH) 2 is discussed and it is shown that they can be seen as polytypes. Based on the similar calculated stabilities of these two polytypes, it is speculated that some level of stacking disorder could account for the poor

  3. X-ray Absorption Spectroscopy Combined with Time-Dependent Density Functional Theory Elucidates Differential Substitution Pathways of Au(I) and Au(III) with Zinc Fingers.

    PubMed

    Abbehausen, Camilla; de Paiva, Raphael Enoque Ferraz; Bjornsson, Ragnar; Gomes, Saulo Quintana; Du, Zhifeng; Corbi, Pedro Paulo; Lima, Frederico Alves; Farrell, Nicholas

    2018-01-02

    A combination of two elements' (Au, Zn) X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TD-DFT) allowed the elucidation of differential substitution pathways of Au(I) and Au(III) compounds reacting with biologically relevant zinc fingers (ZnFs). Gold L 3 -edge XAS probed the interaction of gold and the C-terminal Cys 2 HisCys finger of the HIV-1 nucleocapsid protein NCp7, and the Cys 2 His 2 human transcription factor Sp1. The use of model compounds helped assign oxidation states and the identity of the gold-bound ligands. The computational studies accurately reproduced the experimental XAS spectra and allowed the proposition of structural models for the interaction products at early time points. The direct electrophilic attack on the ZnF by the highly thiophilic Au(I) resulted in a linear P-Au-Cys coordination sphere after zinc ejection whereas for the Sp1, loss of PEt 3 results in linear Cys-Au-Cys or Cys-Au-His arrangements. Reactions with Au(III) compounds, on the other hand, showed multiple binding modes. Prompt reaction between [AuCl(dien)] 2+ and [Au(dien)(DMAP)] 3+ with Sp1 showed a partially reduced Au center and a final linear His-Au-His coordination. Differently, in the presence of NCp7, [AuCl(dien)] 2+ readily reduces to Au(I) and changes from square-planar to linear geometry with Cys-Au-His coordination, while [Au(dien)(DMAP)] 3+ initially maintains its Au(III) oxidation state and square-planar geometry and the same first coordination sphere. The latter is the first observation of a "noncovalent" interaction of a Au(III) complex with a zinc finger and confirms early hypotheses that stabilization of Au(III) occurs with N-donor ligands. Modification of the zinc coordination sphere, suggesting full or partial zinc ejection, is observed in all cases, and for [Au(dien)(DMAP)] 3+ this represents a novel mechanism for nucleocapsid inactivation. The combination of XAS and TD-DFT presents the first direct experimental

  4. Order of Magnitude Sensitivity Increase in X-ray Fluorescence Computed Tomography (XFCT) Imaging With an Optimized Spectro-Spatial Detector Configuration: Theory and Simulation

    PubMed Central

    Ahmad, Moiz; Bazalova, Magdalena; Xiang, Liangzhong

    2014-01-01

    The purpose of this study was to increase the sensitivity of XFCT imaging by optimizing the data acquisition geometry for reduced scatter X-rays. The placement of detectors and detector energy window were chosen to minimize scatter X-rays. We performed both theoretical calculations and Monte Carlo simulations of this optimized detector configuration on a mouse-sized phantom containing various gold concentrations. The sensitivity limits were determined for three different X-ray spectra: a monoenergetic source, a Gaussian source, and a conventional X-ray tube source. Scatter X-rays were minimized using a backscatter detector orientation (scatter direction > 110° to the primary X-ray beam). The optimized configuration simultaneously reduced the number of detectors and improved the image signal-to-noise ratio. The sensitivity of the optimized configuration was 10 µg/mL (10 pM) at 2 mGy dose with the mono-energetic source, which is an order of magnitude improvement over the unoptimized configuration (102 pM without the optimization). Similar improvements were seen with the Gaussian spectrum source and conventional X-ray tube source. The optimization improvements were predicted in the theoretical model and also demonstrated in simulations. The sensitivity of XFCT imaging can be enhanced by an order of magnitude with the data acquisition optimization, greatly enhancing the potential of this modality for future use in clinical molecular imaging. PMID:24770916

  5. Order of magnitude sensitivity increase in X-ray Fluorescence Computed Tomography (XFCT) imaging with an optimized spectro-spatial detector configuration: theory and simulation.

    PubMed

    Ahmad, Moiz; Bazalova, Magdalena; Xiang, Liangzhong; Xing, Lei

    2014-05-01

    The purpose of this study was to increase the sensitivity of XFCT imaging by optimizing the data acquisition geometry for reduced scatter X-rays. The placement of detectors and detector energy window were chosen to minimize scatter X-rays. We performed both theoretical calculations and Monte Carlo simulations of this optimized detector configuration on a mouse-sized phantom containing various gold concentrations. The sensitivity limits were determined for three different X-ray spectra: a monoenergetic source, a Gaussian source, and a conventional X-ray tube source. Scatter X-rays were minimized using a backscatter detector orientation (scatter direction > 110(°) to the primary X-ray beam). The optimized configuration simultaneously reduced the number of detectors and improved the image signal-to-noise ratio. The sensitivity of the optimized configuration was 10 μg/mL (10 pM) at 2 mGy dose with the mono-energetic source, which is an order of magnitude improvement over the unoptimized configuration (102 pM without the optimization). Similar improvements were seen with the Gaussian spectrum source and conventional X-ray tube source. The optimization improvements were predicted in the theoretical model and also demonstrated in simulations. The sensitivity of XFCT imaging can be enhanced by an order of magnitude with the data acquisition optimization, greatly enhancing the potential of this modality for future use in clinical molecular imaging.

  6. Oligomeric complexes of some heteroaromatic ligands and aromatic diamines with rhodium and molybdenum tetracarboxylates: 13C and 15N CPMAS NMR and density functional theory studies.

    PubMed

    Leniak, Arkadiusz; Kamieński, Bohdan; Jaźwiński, Jarosław

    2015-05-01

    Seven new oligomeric complexes of 4,4'-bipyridine; 3,3'-bipyridine; benzene-1,4-diamine; benzene-1,3-diamine; benzene-1,2-diamine; and benzidine with rhodium tetraacetate, as well as 4,4'-bipyridine with molybdenum tetraacetate, have been obtained and investigated by elemental analysis and solid-state nuclear magnetic resonance spectroscopy, (13)C and (15)N CPMAS NMR. The known complexes of pyrazine with rhodium tetrabenzoate, benzoquinone with rhodium tetrapivalate, 4,4'-bipyridine with molybdenum tetrakistrifluoroacetate and the 1 : 1 complex of 2,2'-bipyridine with rhodium tetraacetate exhibiting axial-equatorial ligation mode have been obtained as well for comparison purposes. Elemental analysis revealed 1 : 1 complex stoichiometry of all complexes. The (15)N CPMAS NMR spectra of all new complexes consist of one narrow signal, indicating regular uniform structures. Benzidine forms a heterogeneous material, probably containing linear oligomers and products of further reactions. The complexes were characterized by the parameter complexation shift Δδ (Δδ = δcomplex  - δligand). This parameter ranged from around -40 to -90 ppm in the case of heteroaromatic ligands, from around -12 to -22 ppm for diamines and from -16 to -31 ppm for the complexes of molybdenum tetracarboxylates with 4,4'-bipyridine. The experimental results have been supported by a density functional theory computation of (15)N NMR chemical shifts and complexation shifts at the non-relativistic Becke, three-parameter, Perdew-Wang 91/[6-311++G(2d,p), Stuttgart] and GGA-PBE/QZ4P levels of theory and at the relativistic scalar and spin-orbit zeroth order regular approximation/GGA-PBE/QZ4P level of theory. Nucleus-independent chemical shifts have been calculated for the selected compounds. Copyright © 2015 John Wiley & Sons, Ltd.

  7. Reactors, Weapons, X-Rays, and Solar Panels: Using SCOT, Technological Frame, Epistemic Culture, and Actor Network Theory to Investigate Technology

    ERIC Educational Resources Information Center

    Sovacool, Benjamin K.

    2006-01-01

    The article explores how four different theories have been used to investigate technology. It highlights the worth and limitations of each theory and argues that an eclectic, ever-evolving approach to the study of technology is warranted. (Contains 1 table.)

  8. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    PubMed

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  9. Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory

    NASA Astrophysics Data System (ADS)

    Filatov, Michael; Cremer, Dieter

    2005-02-01

    The regular approximation to the normalized elimination of the small component (NESC) in the modified Dirac equation has been developed and presented in matrix form. The matrix form of the infinite-order regular approximation (IORA) expressions, obtained in [Filatov and Cremer, J. Chem. Phys. 118, 6741 (2003)] using the resolution of the identity, is the exact matrix representation and corresponds to the zeroth-order regular approximation to NESC (NESC-ZORA). Because IORA (=NESC-ZORA) is a variationally stable method, it was used as a suitable starting point for the development of the second-order regular approximation to NESC (NESC-SORA). As shown for hydrogenlike ions, NESC-SORA energies are closer to the exact Dirac energies than the energies from the fifth-order Douglas-Kroll approximation, which is much more computationally demanding than NESC-SORA. For the application of IORA (=NESC-ZORA) and NESC-SORA to many-electron systems, the number of the two-electron integrals that need to be evaluated (identical to the number of the two-electron integrals of a full Dirac-Hartree-Fock calculation) was drastically reduced by using the resolution of the identity technique. An approximation was derived, which requires only the two-electron integrals of a nonrelativistic calculation. The accuracy of this approach was demonstrated for heliumlike ions. The total energy based on the approximate integrals deviates from the energy calculated with the exact integrals by less than 5×10-9hartree units. NESC-ZORA and NESC-SORA can easily be implemented in any nonrelativistic quantum chemical program. Their application is comparable in cost with that of nonrelativistic methods. The methods can be run with density functional theory and any wave function method. NESC-SORA has the advantage that it does not imply a picture change.

  10. History and Solution of the Phase Problem in theTheory of Structure Determination of Crystals from X-ray Diffraction Experiments

    ScienceCinema

    Wolf, Emil [University of Rochester, Rochester, New York, United States

    2017-12-09

    Since the pioneering work of Max von Laue on interference and diffraction of x-rays, carried out almost 100 years ago, numerous attempts have been made to determine structures of crystalline media from x-ray diffraction experiments. The usefulness of all of them has been limited by the inability of measuring phases of the diffracted beams. In this talk, the most important research carried out in this field will be reviewed and a recently obtained solution of the phase problem will be presented.

  11. The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory.

    PubMed

    Dumas, Thomas; Guillaumont, Dominique; Fillaux, Clara; Scheinost, Andreas; Moisy, Philippe; Petit, Sébastien; Shuh, David K; Tyliszczak, Tolek; Den Auwer, Christophe

    2016-01-28

    The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals are the first partially or totally vacant states in these elements, and the nature of the actinide ligand bonds is related to their ability to overlap with ligand orbitals. Because of its chemical and orbital selectivities, X-ray absorption spectroscopy (XAS) is an effective probe of actinide species frontier orbitals and for understanding actinide cation reactivity toward chelating ligands. The soft X-ray probes of the light elements provide better resolution than actinide L3-edges to obtain electronic information from the ligand. Thus coupling simulations to experimental soft X-ray spectral measurements and complementary quantum chemical calculations yields quantitative information on chemical bonding. In this study, soft X-ray XAS at the K-edges of C and N, and the L2,3-edges of Fe was used to investigate the electronic structures of the well-known ferrocyanide complexes K4Fe(II)(CN)6, thorium hexacyanoferrate Th(IV)Fe(II)(CN)6, and neodymium hexacyanoferrate KNd(III)Fe(II)(CN)6. The soft X-ray spectra were simulated based on quantum chemical calculations. Our results highlight the orbital overlapping effects and atomic effective charges in the Fe(II)(CN)6 building block. In addition to providing a detailed description of the electronic structure of the ferrocyanide complex (K4Fe(II)(CN)6), the results strongly contribute to confirming the actinide 5f and 6d orbital oddity in comparison to lanthanide 4f and 5d.

  12. The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory

    DOE PAGES

    Dumas, Thomas; Guillaumont, Dominique; Fillaux, Clara; ...

    2016-01-01

    The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals are the first partially or totally vacant states in these elements, and the nature of the actinide ligand bonds is related to their ability to overlap with ligand orbitals. Because of its chemical and orbital selectivities, X-ray absorption spectroscopy (XAS) is an effective probe of actinide species frontier orbitals and for understanding actinide cation reactivity toward chelating ligands. The soft X-ray probes of the light elements provide bettermore » resolution than actinide L 3 -edges to obtain electronic information from the ligand. Thus coupling simulations to experimental soft X-ray spectral measurements and complementary quantum chemical calculations yields quantitative information on chemical bonding. In this study, soft X-ray XAS at the K-edges of C and N, and the L 2,3 -edges of Fe was used to investigate the electronic structures of the well-known ferrocyanide complexes K 4 Fe II (CN) 6 , thorium hexacyanoferrate Th IV Fe II (CN) 6 , and neodymium hexacyanoferrate KNd III Fe II (CN) 6 . The soft X-ray spectra were simulated based on quantum chemical calculations. Our results highlight the orbital overlapping effects and atomic effective charges in the Fe II (CN) 6 building block. In addition to providing a detailed description of the electronic structure of the ferrocyanide complex (K 4 Fe II (CN) 6 ), the results strongly contribute to confirming the actinide 5f and 6d orbital oddity in comparison to lanthanide 4f and 5d.« less

  13. On the Theory of Type 1 X-Ray Bursts: The Energetics of Bursts and the Nuclear Fuel Reservoir in the Envelope

    NASA Technical Reports Server (NTRS)

    Fujimoto, Masayuki Y.; Sztajno, Mirek; Lewin, Walter H. G.; Vanparadijs, Jan

    1986-01-01

    The observed properties of type 1 X-ray bursts from 4U/MXB 1636-53 and those of models of thermonuclear flashes on accreting neutron stars are compared. Ways to explain variations in the burst recurrence properties without an apparent correlation with the accretion rate, including the rapid succession of bursts at intervals 10 min are discussed. The strongest X-ray bursts, which occur after a very long interval, are well described by thermonuclear flash models with simple accumulation of accreted fuel, and a spherically symmetric structure in the burning shell. The majority of observed bursts, however, occur after much shorter intervals, and radiate much smaller amounts of energy, by a factor of up to 10 times that predicted by the spherical models. An ignition mechanism of the bursts is proposed in terms of elemental mixing and dissipative heating associated with hydrodynamical instabilities in the neutron star envelope caused by angular momentum carried inward by accreted gas.

  14. SN 1987A - The impact of greater than 50 MeV gamma-ray luminosity limits on theories of particle acceleration

    NASA Astrophysics Data System (ADS)

    Sood, R. K.; Waldron, L.; Rochester, G. K.; Sumner, T. J.; Frye, G.; Jenkins, T.; Staubert, R.; Kendziorra, E.; Ubertini, P.; Bazzano, A.

    1992-08-01

    Analysis of the data obtained from two flights of a balloonborne gamma-ray detector to observe SN 1987A was completed. The detector, which included a spark chamber to determine the arrival directions of the photons, was sensitive in the energy range 50-500 MeV. The 95 percent confidence upper limit to the flux on day 55 after the explosion has been established to be 1.1 x 10 exp -5 photons/sq cm/s and on day 407 to be 3.4 x 10 exp -5 photons/sq cm/s. These limits are compared with various theoretical predictions.

  15. Combined Approach for the Structural Characterization of Alkali Fluoroscandates: Solid-State NMR, Powder X-ray Diffraction, and Density Functional Theory Calculations.

    PubMed

    Rakhmatullin, Aydar; Polovov, Ilya B; Maltsev, Dmitry; Allix, Mathieu; Volkovich, Vladimir; Chukin, Andrey V; Boča, Miroslav; Bessada, Catherine

    2018-02-05

    The structures of several fluoroscandate compounds are presented here using a characterization approach combining powder X-ray diffraction and solid-state NMR. The structure of K 5 Sc 3 F 14 was fully determined from Rietveld refinement performed on powder X-ray diffraction data. Moreover, the local structures of NaScF 4 , Li 3 ScF 6 , KSc 2 F 7 , and Na 3 ScF 6 compounds were studied in detail from solid-state 19 F and 45 Sc NMR experiments. The 45 Sc chemical shift ranges for six- and seven-coordinated scandium environments were defined. The 19 F chemical shift ranges for bridging and terminal fluorine atoms were also determined. First-principles calculations of the 19 F and 45 Sc NMR parameters were carried out using plane-wave basis sets and periodic boundary conditions (CASTEP), and the results were compared with the experimental data. A good agreement between the calculated shielding constants and experimental chemical shifts was obtained. This demonstrates the good potential of computational methods in spectroscopic assignments of solid-state 45 Sc NMR spectroscopy.

  16. 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.

  17. Tin Oxide Crystals Exposed by Low-Energy {110} Facets for Enhanced Electrochemical Heavy Metal Ions Sensing: X-ray Absorption Fine Structure Experimental Combined with Density-Functional Theory Evidence.

    PubMed

    Jin, Zhen; Yang, Meng; Chen, Shao-Hua; Liu, Jin-Huai; Li, Qun-Xiang; Huang, Xing-Jiu

    2017-02-21

    Herein, we revealed that the electrochemical behaviors on the detection of heavy metal ions (HMIs) would largely rely on the exposed facets of SnO 2 nanoparticles. Compared to the high-energy {221} facet, the low-energy {110} facet of SnO 2 possessed better electrochemical performance. The adsorption/desorption tests, density-functional theory (DFT) calculations, and X-ray absorption fine structure (XAFS) studies showed that the lower barrier energy of surface diffusion on {110} facet was critical for the superior electrochemical property, which was favorable for the ions diffusion on the electrode, and further leading the enhanced electrochemical performance. Through the combination of experiments and theoretical calculations, a reliable interpretation of the mechanism for electroanalysis of HMIs with nanomaterials exposed by different crystal facets has been provided. Furthermore, it provides a deep insight into understanding the key factor to improve the electrochemical performance for HMIs detection, so as to design high-performance electrochemical sensors.

  18. The extended Beer-Lambert theory for ray tracing modeling of LED chip-scaled packaging application with multiple luminescence materials

    NASA Astrophysics Data System (ADS)

    Yuan, Cadmus C. A.

    2015-12-01

    Optical ray tracing modeling applied Beer-Lambert method in the single luminescence material system to model the white light pattern from blue LED light source. This paper extends such algorithm to a mixed multiple luminescence material system by introducing the equivalent excitation and emission spectrum of individual luminescence materials. The quantum efficiency numbers of individual material and self-absorption of the multiple luminescence material system are considered as well. By this combination, researchers are able to model the luminescence characteristics of LED chip-scaled packaging (CSP), which provides simple process steps and the freedom of the luminescence material geometrical dimension. The method will be first validated by the experimental results. Afterward, a further parametric investigation has been then conducted.

  19. Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

    PubMed

    Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

    2017-08-01

    More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

  20. Tris-amidoximate uranyl complexes via η2 binding mode coordinated in aqueous solution shown by X-ray absorption spectroscopy and density functional theory methods.

    PubMed

    Zhang, Linjuan; Qie, Meiying; Su, Jing; Zhang, Shuo; Zhou, Jing; Li, Jiong; Wang, Yu; Yang, Shitong; Wang, Shuao; Li, Jingye; Wu, Guozhong; Wang, Jian Qiang

    2018-03-01

    The present study sheds some light on the long-standing debate concerning the coordination properties between uranyl ions and the amidoxime ligand, which is a key ingredient for achieving efficient extraction of uranium. Using X-ray absorption fine structure combined with theoretical simulation methods, the binding mode and bonding nature of a uranyl-amidoxime complex in aqueous solution were determined for the first time. The results show that in a highly concentrated amidoxime solution the preferred binding mode between UO 2 2+ and the amidoxime ligand is η 2 coordination with tris-amidoximate species. In such a uranyl-amidoximate complex with η 2 binding motif, strong covalent interaction and orbital hybridization between U 5f/6d and (N, O) 2p should be responsible for the excellent binding ability of the amidoximate ligand to uranyl. The study was performed directly in aqueous solution to avoid the possible binding mode differences caused by crystallization of a single-crystal sample. This work also is an example of the simultaneous study of local structure and electronic structure in solution systems using combined diagnostic tools.

  1. Theory of K-edge resonant inelastic x-ray scattering and its application for La0.5Sr1.5MnO4

    NASA Astrophysics Data System (ADS)

    Seman, T. F.; Liu, X.; Hill, J. P.; van Veenendaal, M.; Ahn, K. H.

    2013-03-01

    We present a formula based on tight-binding approach for the calculation of K-edge resonant inelastic x-ray scattering spectrum for transition metal oxides, by extending the previous result [K. H. Ahn, A. J. Fedro, and M. van Veenendaal, Phys. Rev. B 79, 045103 (2009).] to include explicit momentum dependence and a basis with multiple core hole sites. We apply this formula to layered charge, orbital, and spin ordered manganites, La0.5Sr1.5MnO4. The K-edge RIXS spectrum is found not periodic with respect to the actual reciprocal lattice, but approximately periodic with respect to the reciprocal lattice for the hypothetical unit cell with one core hole site. With experimental strcuture and reasonable tight-binding parameters, we obtain good agreement with experimental data, in particular, with regards to the large variation of the intensity with momentum. We find that the screening in La0.5Sr1.5MnO4 is highly localized around the core hole site and demonstrate the potential of K-edge RIXS as a probe for the screening dynamics in materials. Work supported by US.DOE Contr. DE-AC02-98CH10886 (X.L.,J.H.), US.DOE Award DE-FG02-03ER46097 (M.v.V.), CMCSN under Grants DE-FG02-08ER46540 & DE-SC0007091 (T.S.,K.A.,M.v.V.), Argonne XSD Visitor Prog.(K.A.), US.DOE Contr. DE-AC02-06CH11357 (X.L.,J.H).

  2. Dental cone-beam CT reconstruction from limited-angle view data based on compressed-sensing (CS) theory for fast, low-dose X-ray imaging

    NASA Astrophysics Data System (ADS)

    Je, Uikyu; Cho, Hyosung; Lee, Minsik; Oh, Jieun; Park, Yeonok; Hong, Daeki; Park, Cheulkyu; Cho, Heemoon; Choi, Sungil; Koo, Yangseo

    2014-06-01

    Recently, reducing radiation doses has become an issue of critical importance in the broader radiological community. As a possible technical approach, especially, in dental cone-beam computed tomography (CBCT), reconstruction from limited-angle view data (< 360°) would enable fast scanning with reduced doses to the patient. In this study, we investigated and implemented an efficient reconstruction algorithm based on compressed-sensing (CS) theory for the scan geometry and performed systematic simulation works to investigate the image characteristics. We also performed experimental works by applying the algorithm to a commercially-available dental CBCT system to demonstrate its effectiveness for image reconstruction in incomplete data problems. We successfully reconstructed CBCT images with incomplete projections acquired at selected scan angles of 120, 150, 180, and 200° with a fixed angle step of 1.2° and evaluated the reconstruction quality quantitatively. Both simulation and experimental demonstrations of the CS-based reconstruction from limited-angle view data show that the algorithm can be applied directly to current dental CBCT systems for reducing the imaging doses and further improving the image quality.

  3. Second-order small disturbance theory for hypersonic flow over power-law bodies. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Townsend, J. C.

    1974-01-01

    A mathematical method for determining the flow field about power-law bodies in hypersonic flow conditions is developed. The second-order solutions, which reflect the effects of the second-order terms in the equations, are obtained by applying the method of small perturbations in terms of body slenderness parameter to the zeroth-order solutions. The method is applied by writing each flow variable as the sum of a zeroth-order and a perturbation function, each multiplied by the axial variable raised to a power. The similarity solutions are developed for infinite Mach number. All results obtained are for no flow through the body surface (as a boundary condition), but the derivation indicates that small amounts of blowing or suction through the wall can be accommodated.

  4. Probing the Li Insertion Mechanism of ZnFe 2O 4 in Li-Ion Batteries: A Combined X-Ray Diffraction, Extended X-Ray Absorption Fine Structure, and Density Functional Theory Study [Probing the Li insertion mechanism of ZnFe 2O 4 in Li ion batteries: A combined XRD, EXAFS, and DFT study

    SciTech Connect

    Zhang, Yiman; Pelliccione, Christopher J.; Brady, Alexander B.

    Here, we report an extensive study on fundamental properties that determine the functional electrochemistry of ZnFe 2O 4 spinel (theoretical capacity of 1000 mAh/g). For the first time, the reduction mechanism is followed through a combination of in situ X-ray diffraction data, synchrotron based powder diffraction, and ex-situ extended X-ray absorption fine structure allowing complete visualization of reduction products irrespective of their crystallinity. The first 0.5 electron equivalents (ee) do not significantly change the starting crystal structure. Subsequent lithiation results in migration of Zn 2+ ions from 8a tetrahedral sites into vacant 16c sites. Density functional theory shows that Limore » + ions insert into 16c site initially and then 8a site with further lithiation. Fe metal is formed over the next eight ee of reduction with no evidence of concurrent Zn 2+ reduction to Zn metal. Despite the expected formation of LiZn alloy from the electron count, we find no evidence for this phase under the tested conditions. Additionally, upon oxidation to 3 V, we observe an FeO phase with no evidence of Fe 2O 3. Electrochemistry data show higher electron equivalent transfer than can be accounted for solely based on ZnFe 2O 4 reduction indicating excess capacity ascribed to carbon reduction or surface electrolyte interphase formation.« less

  5. Probing the Li Insertion Mechanism of ZnFe 2O 4 in Li-Ion Batteries: A Combined X-Ray Diffraction, Extended X-Ray Absorption Fine Structure, and Density Functional Theory Study [Probing the Li insertion mechanism of ZnFe 2O 4 in Li ion batteries: A combined XRD, EXAFS, and DFT study

    DOE PAGES

    Zhang, Yiman; Pelliccione, Christopher J.; Brady, Alexander B.; ...

    2017-04-24

    Here, we report an extensive study on fundamental properties that determine the functional electrochemistry of ZnFe 2O 4 spinel (theoretical capacity of 1000 mAh/g). For the first time, the reduction mechanism is followed through a combination of in situ X-ray diffraction data, synchrotron based powder diffraction, and ex-situ extended X-ray absorption fine structure allowing complete visualization of reduction products irrespective of their crystallinity. The first 0.5 electron equivalents (ee) do not significantly change the starting crystal structure. Subsequent lithiation results in migration of Zn 2+ ions from 8a tetrahedral sites into vacant 16c sites. Density functional theory shows that Limore » + ions insert into 16c site initially and then 8a site with further lithiation. Fe metal is formed over the next eight ee of reduction with no evidence of concurrent Zn 2+ reduction to Zn metal. Despite the expected formation of LiZn alloy from the electron count, we find no evidence for this phase under the tested conditions. Additionally, upon oxidation to 3 V, we observe an FeO phase with no evidence of Fe 2O 3. Electrochemistry data show higher electron equivalent transfer than can be accounted for solely based on ZnFe 2O 4 reduction indicating excess capacity ascribed to carbon reduction or surface electrolyte interphase formation.« less

  6. α '-corrected black holes in String Theory

    NASA Astrophysics Data System (ADS)

    Cano, Pablo A.; Meessen, Patrick; Ortín, Tomás; Ramírez, Pedro F.

    2018-05-01

    We consider the well-known solution of the Heterotic Superstring effective action to zeroth order in α ' that describes the intersection of a fundamental string with momentum and a solitonic 5-brane and which gives a 3-charge, static, extremal, supersymmetric black hole in 5 dimensions upon dimensional reduction on T5. We compute explicitly the first-order in α ' corrections to this solution, including SU(2) Yang-Mills fields which can be used to cancel some of these corrections and we study the main properties of this α '-corrected solution: supersymmetry, values of the near-horizon and asymptotic charges, behavior under α '-corrected T-duality, value of the entropy (using Wald formula directly in 10 dimensions), existence of small black holes etc. The value obtained for the entropy agrees, within the limits of approximation, with that obtained by microscopic methods. The α ' corrections coming from Wald's formula prove crucial for this result.

  7. Degenerate R-S perturbation theory

    NASA Technical Reports Server (NTRS)

    Hirschfelder, J. O.; Certain, P. R.

    1973-01-01

    A concise, systematic procedure is given for determining the Rayleigh-Schrodinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n+1)st order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite order operators which are determined by the successive resolution of the space of the zeroth order functions.

  8. Structural Analysis of the Mn(IV)/Fe(III) Cofactor of Chlamydia Trachomatis Ribonucleotide Reductase By Extended X-Ray Absorption Fine Structure Spectroscopy And Density Functional Theory Calculations

    SciTech Connect

    Younker, J.M.; Krest, C.M.; Jiang, W.

    2009-05-28

    The class Ic ribonucleotide reductase from Chlamydia trachomatis (C{bar A}) uses a stable Mn(lV)/ Fe(lll) cofactor to initiate nucleotide reduction by a free-radical mechanism. Extended X-ray absorption fine structure (EXAFS) spectroscopy and density functional theory (DFT) calculations are used to postulate a structure for this cofactor. Fe and Mn K-edge EXAFS data yield an intermetallic distance of -2.92 {angstrom}. The Mn data also suggest the presence of a short 1.74 {angstrom} Mn-O bond. These metrics are compared to the results of DFT calculations on 12 cofactor models derived from the crystal structure of the inactive Fe2(lll/ III) form of themore » protein. Models are differentiated by the protonation states of their bridging and terminal OH{sub x} ligands as well as the location of the Mn(lV) ion (site 1 or 2). The models that agree best with experimental observation feature a{mu}-1, 3-carboxylate bridge (E120), terminal solvent (H{sub 2}O/OH) to site 1, one {mu}-O bridge, and one {mu}-OH bridge. The site-placement of the metal ions cannot be discerned from the available data.« less

  9. Persistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study.

    PubMed

    Grzelak, Adam; Gawraczyński, Jakub; Jaroń, Tomasz; Somayazulu, Maddury; Derzsi, Mariana; Struzhkin, Viktor; Grochala, Wojciech

    2017-05-15

    The X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or Ag I Ag III O 2 , which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive phase transitions occur: the first-order phase transition occurs between 16.1 GPa and 19.7 GPa, and a second-order phase transition occurs at ca. 40 GPa. All polymorphic forms host the square planar [Ag III O 4 ] units typical of low-spin Ag III . The disproportionated Imma form persists at least up to 74.8 GPa, as indicated by Raman spectra. Theoretical hybrid density functional theory (DFT) calculations show that the first-order transition is phonon-driven. AgO stubbornly remains disproportionated up to at least 100 GPa-in striking contrast to its copper analogue-and the fundamental band gap of AgO is ∼0.3 eV at this pressure and is weakly pressure-dependent. Metallization of AgO is yet to be achieved.

  10. One Pot Synthesis, Photophysical and X-ray Studies of Novel Highly Fluorescent Isoquinoline Derivatives with Higher Antibacterial Efficacy Based on the In-vitro and Density Functional Theory.

    PubMed

    Asiri, Abdullah M; Khan, Salman A; Al-Thaqafy, Saad H; Sharma, Kamlesh

    2015-05-01

    Series of cyano substituted isoquinoline dyes were synthesized by one-pot multicomponent reactions (MCRs) of aldehydes, malononitrile, 6-methoxy-1,2,3,4-tetrahydro-naphthalin-1-one and ammonium acetate. Results obtained from spectroscopic (FT-IR, (1)H-NMR, (13)C-NMR, EI-MS) and elemental analysis of synthesized compounds was in agreement with their chemical structures. Structure of the compound was further conformed by X-ray crystallographic. UV-vis and fluorescence spectroscopy measurements provided that all compounds are good absorbent and fluorescent. Fluorescence polarity study demonstrated that these compounds were sensitive to the polarity of the microenvironment provided by different solvents. In addition, spectroscopic and physicochemical parameters, including electronic absorption, extenction coefficient, Stokes shift, oscillator strength transition dipole moment and fluorescence quantum yield were investigated in order to explore the analytical potential of synthesized compounds. The anti-bacterial activity of these compounds were first studied in vitro by the disk diffusion assay against two Gram-positive and two Gram-negative bacteria. The minimum inhibitory concentration was then determined with the reference of standard drug chloramphenicol. The results displayed that compound 3 was better inhibitors of both types of the bacteria (Gram-positive and Gram-negative) than chloramphenicol. Furthermore, quantum chemistry calculations using DFT/6-31-G* level of theory confirm the results. Dipole moment and frontier molecular orbitals were also investigated.

  11. X-ray Crystallographic, Multifrequency Electron Paramagnetic Resonance, and Density Functional Theory Characterization of the Ni(P(Cy)2N(tBu)2)2(n+) Hydrogen Oxidation Catalyst in the Ni(I) Oxidation State.

    PubMed

    Niklas, Jens; Westwood, Mark; Mardis, Kristy L; Brown, Tiara L; Pitts-McCoy, Anthony M; Hopkins, Michael D; Poluektov, Oleg G

    2015-07-06

    The Ni(I) hydrogen oxidation catalyst [Ni(P(Cy)2N(tBu)2)2](+) (1(+); P(Cy)2N(tBu)2 = 1,5-di(tert-butyl)-3,7-dicyclohexyl-1,5-diaza-3,7-diphosphacyclooctane) has been studied using a combination of electron paramagnetic resonance (EPR) techniques (X-, Q-, and D-band, electron-nuclear double resonance, hyperfine sublevel correlation spectroscopy), X-ray crystallography, and density functional theory (DFT) calculations. Crystallographic and DFT studies indicate that the molecular structure of 1(+) is highly symmetrical. EPR spectroscopy has allowed determination of the electronic g tensor and the spin density distribution on the ligands, and revealed that the Ni(I) center does not interact strongly with the potentially coordinating solvents acetonitrile and butyronitrile. The EPR spectra and magnetic parameters of 1(+) are found to be distinctly different from those for the related compound [Ni(P(Ph)2N(Ph)2)2](+) (4(+)). One significant contributor to these differences is that the molecular structure of 4(+) is unsymmetrical, unlike that of 1(+). DFT calculations on derivatives in which the R and R' groups are systematically varied have allowed elucidation of structure/substituent relationships and their corresponding influence on the magnetic resonance parameters.

  12. 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

  13. 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.

  14. Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligands.

    PubMed

    Hureau, Christelle; Groni, Sihem; Guillot, Régis; Blondin, Geneviève; Duboc, Carole; Anxolabéhère-Mallart, Elodie

    2008-10-20

    The two pentadentate amino-pyridine ligands L5(2) and L5(3) (L5(2) and L5(3) stand for the N-methyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine and the N-methyl-N,N',N'-tris(2-pyridylmethyl)propane-1,3-diamine, respectively) were used to synthesize four mononuclear Mn(II) complexes, namely [(L5(2))MnCl](PF6) (1(PF6)), [(L5(3))MnCl](PF6) (2(PF6)), [(L5(2))Mn(OH2)](BPh4)2 (3(BPh4)2), and [(L5(3))Mn(OH2)](BPh4)2 (4(BPh4)2). The X-ray diffraction studies revealed different configurations for the ligand L5(n) (n = 2, 3) depending on the sixth exogenous ligand and/or the counterion. Solid state high-field electron paramagnetic resonance spectra were recorded on complexes 1-4 as on previously described mononuclear Mn(II) systems with tetra- or hexadentate amino-pyridine ligands. Positive and negative axial zero-field splitting (ZFS) parameters D were determined whose absolute values ranged from 0.090 to 0.180 cm(-1). Density-functional theory calculations were performed unraveling that, in contrast with chloro systems, the spin-spin and spin-orbit coupling contributions to the D-parameter are comparable for mixed N,O-coordination sphere complexes.

  15. Growth of an Ultrathin Zirconia Film on Pt3Zr Examined by High-Resolution X-ray Photoelectron Spectroscopy, Temperature-Programmed Desorption, Scanning Tunneling Microscopy, and Density Functional Theory.

    PubMed

    Li, Hao; Choi, Joong-Il Jake; Mayr-Schmölzer, Wernfried; Weilach, Christian; Rameshan, Christoph; Mittendorfer, Florian; Redinger, Josef; Schmid, Michael; Rupprechter, Günther

    2015-02-05

    Ultrathin (∼3 Å) zirconium oxide films were grown on a single-crystalline Pt 3 Zr(0001) substrate by oxidation in 1 × 10 -7 mbar of O 2 at 673 K, followed by annealing at temperatures up to 1023 K. The ZrO 2 films are intended to serve as model supports for reforming catalysts and fuel cell anodes. The atomic and electronic structure and composition of the ZrO 2 films were determined by synchrotron-based high-resolution X-ray photoelectron spectroscopy (HR-XPS) (including depth profiling), low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density functional theory (DFT) calculations. Oxidation mainly leads to ultrathin trilayer (O-Zr-O) films on the alloy; only a small area fraction (10-15%) is covered by ZrO 2 clusters (thickness ∼0.5-10 nm). The amount of clusters decreases with increasing annealing temperature. Temperature-programmed desorption (TPD) of CO was utilized to confirm complete coverage of the Pt 3 Zr substrate by ZrO 2 , that is, formation of a closed oxide overlayer. Experiments and DFT calculations show that the core level shifts of Zr in the trilayer ZrO 2 films are between those of metallic Zr and thick (bulklike) ZrO 2 . Therefore, the assignment of such XPS core level shifts to substoichiometric ZrO x is not necessarily correct, because these XPS signals may equally well arise from ultrathin ZrO 2 films or metal/ZrO 2 interfaces. Furthermore, our results indicate that the common approach of calculating core level shifts by DFT including final-state effects should be taken with care for thicker insulating films, clusters, and bulk insulators.

  16. Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations.

    PubMed

    Taddei, Marco; Tiana, Davide; Casati, Nicola; van Bokhoven, Jeroen A; Smit, Berend; Ranocchiari, Marco

    2017-01-04

    The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as solid solutions, with random distribution of ligands, in agreement with the empirical rule known as Vegard's law. In this work, we have undertaken a study combining high-resolution powder X-ray diffraction (HR-PXRD) and density functional theory (DFT) calculations with the aim of understanding the reasons why UiO-66-based amino- and bromo-functionalized MIXMOFs (MIXUiO-66) undergo cell expansion obeying Vegard's law and how this behaviour is related to their physical-chemical properties. DFT calculations predict that the unit cell in amino-functionalized UiO-66 experiences only minor expansion as a result of steric effects, whereas major modification to the electronic features of the framework leads to weaker metal-linker interaction and consequently to the loss of stability at higher degrees of functionalization. For bromo-functionalized UiO-66, steric repulsion due to the size of bromine yields a large cell expansion, but the electronic features remain very similar to pristine UiO-66, preserving the stability of the framework upon functionalization. MIXUiO-66 obtained by either direct synthesis or by post-synthetic exchange shows Vegard-like behaviour, suggesting that both preparation methods yield solid solutions, but the thermal stability and the textural properties of the post-synthetic exchanged materials do not display a clear dependence on the chemical composition, as observed for the MOFs obtained by direct synthesis.

  17. The discovery of [Ni(NHC)RCN]2 species and their role as cycloaddition catalysts for the formation of pyridines.

    PubMed

    Stolley, Ryan M; Duong, Hung A; Thomas, David R; Louie, Janis

    2012-09-12

    The reaction of Ni(COD)(2), IPr, and nitrile affords dimeric [Ni(IPr)RCN](2) in high yields. X-ray analysis revealed these species display simultaneous η(1)- and η(2)-nitrile binding modes. These dimers are catalytically competent in the formation of pyridines from the cycloaddition of diynes and nitriles. Kinetic analysis showed the reaction to be first order in [Ni(IPr)RCN](2), zeroth order in added IPr, zeroth order in nitrile, and zeroth order in diyne. Extensive stoichiometric competition studies were performed, and selective incorporation of the exogenous, not dimer bound, nitrile was observed. Post cycloaddition, the dimeric state was found to be largely preserved. Nitrile and ligand exchange experiments were performed and found to be inoperative in the catalytic cycle. These observations suggest a mechanism whereby the catalyst is activated by partial dimer-opening followed by binding of exogenous nitrile and subsequent oxidative heterocoupling.

  18. The Discovery of [Ni(NHC)RCN]2 Species and their Role as Cycloaddition Catalysts for the Formation of Pyridines

    PubMed Central

    Stolley, Ryan M.; Duong, Hung A.; Thomas, David R.; Louie, Janis

    2012-01-01

    The reaction of Ni(COD)2, IPr, and nitrile affords dimeric [Ni(IPr)RCN]2 in high yields. X-ray analysis revealed these species display simultaneous η1- and η2-nitrile binding modes. These dimers are catalytically competent in the formation of pyridines from the cycloaddition of diynes and nitriles. Kinetic analysis showed the reaction to be first order in [Ni(IPr)RCN]2, zeroth order in added IPr, zeroth order in nitrile, and zeroth order in diyne. Extensive stoichiometric competition studies were performed, and selective incorporation of the exogenous, not dimer bound, nitrile was observed. Post cycloaddition, the dimeric state was found to be largely preserved. Nitrile and ligand exchange experiments were performed and found to be inoperative in the catalytic cycle. These observations suggest a mechanism whereby the catalyst is activated by partial dimer-opening followed by binding of exogenous nitrile and subsequent oxidative heterocoupling. PMID:22917161

  19. Geographical Theories.

    ERIC Educational Resources Information Center

    Golledge, Reginald G.

    1996-01-01

    Discusses the origin of theories in geography and particularly the development of location theories. Considers the influence of economic theory on agricultural land use, industrial location, and geographic location theories. Explores a set of interrelated activities that show how the marketing process illustrates process theory. (MJP)

  20. Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory

    NASA Astrophysics Data System (ADS)

    Taylor, Decarlos E.; Sausa, Rosario C.

    2018-06-01

    The determination of crystal structures plays an important role for model testing and validation, and understanding intra and intermolecular interactions that influence crystal packing. Here, we report the molecular structure of two recently synthesized energetic molecules, 3,3-bis-isoxazole-5,5‧-bis-methylene dinitrate (C8H6N4O8, BIDN) and bis-isoxazole tetramethylene tetranitrate (C10H8N6O14, BITN) determined by single crystal x-ray diffraction and solid state density functional theory (DFT). BIDN is composed of two planar alkyl nitrate groups (r.m.s deviation = 0.0004 (1) Å) bonded to two planar azole rings (r.m.s deviation = 0.001 (1) Å, whereas BITN is composed of four planar alkyl nitrate groups (average r.m.s deviation = 0.002 (1) Å) bonded to two planar azole rings (average r.m.s deviation = 0.002 (1) Å). The theoretical calculations predict very well the planarity of both the alkyl nitrate groups and rings for both compounds. Furthermore, they predict well the bond lengths and angles of both molecules with mean deviation values of 0.018 Å (BIDN) and 0.017 Å (BITN) and 0.481° (BIDN) and 0.747° (BITN). Overall, the DFT determined torsion angles agree well with those determined experimentally for both BIDN (average deviation = 1.139°) and BITN (average deviation = 0.604°). The theoretical cell constant values are in excellent agreement with those determined experimentally for both molecules, with the BIDN a cell value and β angle showing the largest deviation, 2.1% and -1.3%, respectively. Contacts between the atoms N and H dominate the intermolecular interactions of BIDN, whereas contacts involving the atoms O and H dominate the BITN intermolecular interactions. Electrostatic potential calculations at the B3LYP/6-31G* level reveal BIDN exhibits a lower sensitivity to impact compared to BITN.

  1. The Origin of Cosmic Rays

    ScienceCinema

    Blasi, Pasquale

    2017-12-22

    Cosmic Rays reach the Earth from space with energies of up to more than 1020 eV, carrying information on the most powerful particle accelerators that Nature has been able to assemble. Understanding where and how cosmic rays originate has required almost one century of investigations, and, although the last word is not written yet, recent observations and theory seem now to fit together to provide us with a global picture of the origin of cosmic rays of unprecedented clarity. Here we will describe what we learned from recent observations of astrophysical sources (such as supernova remnants and active galaxies) and we will illustrate what these observations tell us about the physics of particle acceleration and transport. We will also discuss the “end” of the Galactic cosmic ray spectrum, which bridges out attention towards the so called ultra high energy cosmic rays (UHECRs). At ~1020 eV the gyration scale of cosmic rays in cosmic magnetic fields becomes large enough to allow us to point back to their sources, thereby allowing us to perform “cosmic ray astronomy”, as confirmed by the recent results obtained with the Pierre Auger Observatory. We will discuss the implications of these observations for the understanding of UHECRs, as well as some questions which will likely remain unanswered and will be the target of the next generation of cosmic ray experiments.

  2. Underwater Rays

    ERIC Educational Resources Information Center

    Cepic, Mojca

    2008-01-01

    Light beams in wavy unclear water, also called underwater rays, and caustic networks of light formed at the bottom of shallow water are two faces of a single phenomenon. Derivation of the caustic using only simple geometry, Snell's law and simple derivatives accounts for observations such as the existence of the caustic network on vertical walls,…

  3. Grounded theory.

    PubMed

    Harris, Tina

    2015-04-29

    Grounded theory is a popular research approach in health care and the social sciences. This article provides a description of grounded theory methodology and its key components, using examples from published studies to demonstrate practical application. It aims to demystify grounded theory for novice nurse researchers, by explaining what it is, when to use it, why they would want to use it and how to use it. It should enable nurse researchers to decide if grounded theory is an appropriate approach for their research, and to determine the quality of any grounded theory research they read.

  4. The microphysics and macrophysics of cosmic rays

    SciTech Connect

    Zweibel, Ellen G.

    2013-05-15

    This review paper commemorates a century of cosmic ray research, with emphasis on the plasma physics aspects. Cosmic rays comprise only ∼10{sup −9} of interstellar particles by number, but collectively their energy density is about equal to that of the thermal particles. They are confined by the Galactic magnetic field and well scattered by small scale magnetic fluctuations, which couple them to the local rest frame of the thermal fluid. Scattering isotropizes the cosmic rays and allows them to exchange momentum and energy with the background medium. I will review a theory for how the fluctuations which scatter the cosmicmore » rays can be generated by the cosmic rays themselves through a microinstability excited by their streaming. A quasilinear treatment of the cosmic ray–wave interaction then leads to a fluid model of cosmic rays with both advection and diffusion by the background medium and momentum and energy deposition by the cosmic rays. This fluid model admits cosmic ray modified shocks, large scale cosmic ray driven instabilities, cosmic ray heating of the thermal gas, and cosmic ray driven galactic winds. If the fluctuations were extrinsic turbulence driven by some other mechanism, the cosmic ray background coupling would be entirely different. Which picture holds depends largely on the nature of turbulence in the background medium.« less

  5. Communication Theory and the Consumer Movement-

    ERIC Educational Resources Information Center

    Newsom, Doug

    1977-01-01

    Defines and traces the origins of the consumer movement and uses communication theories to explain the effects of the movement. Available from: Public Relations Review, Ray Hiebert, Dean, College of Journalism, University of Maryland, College Park, MD 20742. (MH)

  6. Graph Theory

    SciTech Connect

    Sanfilippo, Antonio P.

    2005-12-27

    Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for themore » representation of grammar formalisms.« less

  7. COGNITRON THEORY,

    DTIC Science & Technology

    ARTIFICIAL INTELLIGENCE , THEORY), NERVE CELLS, SIMULATION, SENSE ORGANS, SENSES(PHYSIOLOGY), CONDITIONED RESPONSE, MATRICES(MATHEMATICS), MAPPING (TRANSFORMATIONS), MATHEMATICAL MODELS, FEEDBACK, BIONICS

  8. Game theory.

    PubMed

    Dufwenberg, Martin

    2011-03-01

    Game theory is a toolkit for examining situations where decision makers influence each other. I discuss the nature of game-theoretic analysis, the history of game theory, why game theory is useful for understanding human psychology, and why game theory has played a key role in the recent explosion of interest in the field of behavioral economics. WIREs Cogni Sci 2011 2 167-173 DOI: 10.1002/wcs.119 For further resources related to this article, please visit the WIREs website. Copyright © 2010 John Wiley & Sons, Ltd.

  9. Collaboration Theory

    ERIC Educational Resources Information Center

    Colbry, Stephanie; Hurwitz, Marc; Adair, Rodger

    2014-01-01

    Theories of collaboration exist at the interfirm and intergroup level, but not the intragroup or team level. Team interactions are often framed in terms of leadership and followership, a categorization which may, or may not, accurately reflect the dynamics of intragroup interactions. To create a grounded theory of collaboration, the Farmer's…

  10. Fission Chain Restart Theory

    DOE PAGES

    Kim, K. S.; Nakae, L. F.; Prasad, M. K.; ...

    2017-07-31

    We present that fast nanosecond timescale neutron and gamma-ray counting can be performed with a (liquid) scintillator array. Fission chains in metal evolve over a timescale of tens of nanoseconds. If the metal is surrounded by moderator, neutrons leaking from the metal can thermalize and diffuse in the moderator. With finite probability, the diffusing neutrons can return to the metal and restart the fast fission chain. The timescale for this restart process is microseconds. A theory describing time evolving fission chains for metal surrounded by moderator, including this restart process, is presented. Finally, this theory is sufficiently simple for itmore » to be implemented for real-time analysis.« less

  11. Probing the Spatial Distribution of the Interstellar Dust Medium by High Angular Resolution X-ray Halos of Point Sources

    NASA Astrophysics Data System (ADS)

    Xiang, Jingen

    X-rays are absorbed and scattered by dust grains when they travel through the interstellar medium. The scattering within small angles results in an X-ray ``halo''. The halo properties are significantly affected by the energy of radiation, the optical depth of the scattering, the grain size distributions and compositions, and the spatial distribution of dust along the line of sight (LOS). Therefore analyzing the X-ray halo properties is an important tool to study the size distribution and spatial distribution of interstellar grains, which plays a central role in the astrophysical study of the interstellar medium, such as the thermodynamics and chemistry of the gas and the dynamics of star formation. With excellent angular resolution, good energy resolution and broad energy band, the Chandra ACIS is so far the best instrument for studying the X-ray halos. But the direct images of bright sources obtained with ACIS usually suffer from severe pileup which prevents us from obtaining the halos in small angles. We first improve the method proposed by Yao et al to resolve the X-ray dust scattering halos of point sources from the zeroth order data in CC-mode or the first order data in TE mode with Chandra HETG/ACIS. Using this method we re-analyze the Cygnus X-1 data observed with Chandra. Then we studied the X-ray dust scattering halos around 17 bright X-ray point sources using Chandra data. All sources were observed with the HETG/ACIS in CC-mode or TE-mode. Using the interstellar grain models of WD01 model and MRN model to fit the halo profiles, we get the hydrogen column densities and the spatial distributions of the scattering dust grains along the line of sights (LOS) to these sources. We find there is a good linear correlation not only between the scattering hydrogen column density from WD01 model and the one from MRN model, but also between N_{H} derived from spectral fits and the one derived from the grain models WD01 and MRN (except for GX 301-2 and Vela X-1): N

  12. Crystals for astronomical X-ray spectroscopy

    NASA Technical Reports Server (NTRS)

    Burek, A.

    1976-01-01

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

  13. Operational Indistinguishably of Varying Speed of Light Theories

    NASA Astrophysics Data System (ADS)

    Jafari, Nosratollah; Shariati, Ahmad

    The varying speed of light theories have been recently proposed to solve the standard model problems and anomalies in the ultra high energy cosmic rays. These theories try to formulate a new relativity with no assumptions about the constancy of the light speed. In this regard, we study two theories and want to show that these theories are not the new theories of relativity, but only re-descriptions of Einstein's special relativity.

  14. Cosmic x ray physics

    NASA Technical Reports Server (NTRS)

    Mccammon, Dan; Cox, D. P.; Kraushaar, W. L.; Sanders, W. T.

    1991-01-01

    The annual progress report on Cosmic X Ray Physics for the period 1 Jan. to 31 Dec. 1990 is presented. Topics studied include: soft x ray background, new sounding rocket payload: x ray calorimeter, and theoretical studies.

  15. Cosmic x ray physics

    NASA Technical Reports Server (NTRS)

    Mccammon, Dan; Cox, D. P.; Kraushaar, W. L.; Sanders, W. T.

    1990-01-01

    The annual progress report on Cosmic X Ray Physics is presented. Topics studied include: the soft x ray background, proportional counter and filter calibrations, the new sounding rocket payload: X Ray Calorimeter, and theoretical studies.

  16. Skull x-ray

    MedlinePlus

    X-ray - head; X-ray - skull; Skull radiography; Head x-ray ... Chernecky CC, Berger BJ. Radiography of skull, chest, and cervical spine - diagnostic. In: Chernecky CC, Berger BJ, eds. Laboratory Tests and Diagnostic Procedures . 6th ed. ...

  17. X-Rays

    MedlinePlus

    X-rays are a type of radiation called electromagnetic waves. X-ray imaging creates pictures of the inside of ... different amounts of radiation. Calcium in bones absorbs x-rays the most, so bones look white. Fat ...

  18. Simulation tools for analyzer-based x-ray phase contrast imaging system with a conventional x-ray source

    NASA Astrophysics Data System (ADS)

    Caudevilla, Oriol; Zhou, Wei; Stoupin, Stanislav; Verman, Boris; Brankov, J. G.

    2016-09-01

    Analyzer-based X-ray phase contrast imaging (ABI) belongs to a broader family of phase-contrast (PC) X-ray imaging modalities. Unlike the conventional X-ray radiography, which measures only X-ray absorption, in PC imaging one can also measures the X-rays deflection induced by the object refractive properties. It has been shown that refraction imaging provides better contrast when imaging the soft tissue, which is of great interest in medical imaging applications. In this paper, we introduce a simulation tool specifically designed to simulate the analyzer-based X-ray phase contrast imaging system with a conventional polychromatic X-ray source. By utilizing ray tracing and basic physical principles of diffraction theory our simulation tool can predicting the X-ray beam profile shape, the energy content, the total throughput (photon count) at the detector. In addition we can evaluate imaging system point-spread function for various system configurations.

  19. Effective theories of universal theories

    SciTech Connect

    Wells, James D.; Zhang, Zhengkang

    It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h 3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf 2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

  20. Effective theories of universal theories

    DOE PAGES

    Wells, James D.; Zhang, Zhengkang

    2016-01-20

    It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h 3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf 2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

  1. THE COSMIC RAY EQUATOR AND THE GEOMAGNETISM

    SciTech Connect

    Sakurai, K.

    1960-01-01

    It was formerly thought that the disagreement of the position of geomagnetic dipole equator with that of the cosmic ray equator was caused by 45 deg westward shifting of the latter. Referring to the theory of geomagnetic effect on cosmic rays, it was determined whether such westward shifting could be existent or not. It was found that the deviation of the cosmic ray equator from the geomagnetic dipole equator is negligible even if the magnetic cavity is present around the earth's outer atmosphere. Taking into account such results, the origin of the cosmic ray equator was investigated. It was foundmore » that this equater could be produced by the higher harmonic components combined with the dipole component of geomagnetism. The relation of the origin of the cosmic ray equater to the eccentric dipoles, near the outer pant of the earth's core, contributing to the secular variation of geomagnetism was considered. (auth)« less

  2. Theoretical investigations of X-ray bursts

    NASA Technical Reports Server (NTRS)

    Taam, Ronald E.

    1987-01-01

    Current theoretical understanding of the X-ray burst phenomenon is reviewed, providing a framework in which the burst radiation can be used as a diagnostic of the fundamental properties of the underlying neutron star. The typical Type I X-ray burst is detected as a rapid increase in emission to a level about a factor of 10 above that seen during the quiescent state and recurs on time scales which range from several hours to several days. The thermonuclear flash model has successfully reproduced the basic features of the X-ray burst phenomenon and thereby provided strong theoretical evidence that neutron stars are involved. Topics covered include: theory of the emission spectrum; oscillation modes and prospects for diagnosing the thermal state of neutron stars through experiments on board the X-Ray Timing Explorer or the Advanced X-Ray Astrophysics Facility; applications to the mass and radius of a neutron star.

  3. Towards weakly constrained double field theory

    NASA Astrophysics Data System (ADS)

    Lee, Kanghoon

    2016-08-01

    We show that it is possible to construct a well-defined effective field theory incorporating string winding modes without using strong constraint in double field theory. We show that X-ray (Radon) transform on a torus is well-suited for describing weakly constrained double fields, and any weakly constrained fields are represented as a sum of strongly constrained fields. Using inverse X-ray transform we define a novel binary operation which is compatible with the level matching constraint. Based on this formalism, we construct a consistent gauge transform and gauge invariant action without using strong constraint. We then discuss the relation of our result to the closed string field theory. Our construction suggests that there exists an effective field theory description for massless sector of closed string field theory on a torus in an associative truncation.

  4. Topological BF Theories

    NASA Astrophysics Data System (ADS)

    Sǎraru, Silviu-Constantin

    Topological field theories originate in the papers of Schwarz and Witten. Initially, Schwarz shown that one of the topological invariants, namely the Ray-Singer torsion, can be represented as the partition function of a certain quantum field theory. Subsequently, Witten constructed a framework for understanding Morse theory in terms of supersymmetric quantum mechanics. These two constructions represent the prototypes of all topological field theories. The model used by Witten has been applied to classical index theorems and, moreover, suggested some generalizations that led to new mathematical results on holomorphic Morse inequalities. Starting with these results, further developments in the domain of topological field theories have been achieved. The Becchi-Rouet-Stora-Tyutin (BRST) symmetry allowed for a new definition of topological ...eld theories as theories whose BRST-invariant Hamiltonian is also BRST-exact. An important class of topological theories of Schwarz type is the class of BF models. This type of models describes three-dimensional quantum gravity and is useful at the study of four-dimensional quantum gravity in Ashtekar-Rovelli-Smolin formulation. Two-dimensional BF models are correlated to Poisson sigma models from various two-dimensional gravities. The analysis of Poisson sigma models, including their relationship to two-dimensional gravity and the study of classical solutions, has been intensively studied in the literature. In this thesis we approach the problem of construction of some classes of interacting BF models in the context of the BRST formalism. In view of this, we use the method of the deformation of the BRST charge and BRST-invariant Hamiltonian. Both methods rely on specific techniques of local BRST cohomology. The main hypotheses in which we construct the above mentioned interactions are: space-time locality, Poincare invariance, smoothness of deformations in the coupling constant and the preservation of the number of derivatives on

  5. Communication Theory.

    ERIC Educational Resources Information Center

    Penland, Patrick R.

    Three papers are presented which delineate the foundation of theory and principles which underlie the research and instructional approach to communications at the Graduate School of Library and Information Science, University of Pittsburgh. Cybernetic principles provide the integration, and validation is based in part on a situation-producing…

  6. Leadership Theories.

    ERIC Educational Resources Information Center

    Sferra, Bobbie A.; Paddock, Susan C.

    This booklet describes various theoretical aspects of leadership, including the proper exercise of authority, effective delegation, goal setting, exercise of control, assignment of responsibility, performance evaluation, and group process facilitation. It begins by describing the evolution of general theories of leadership from historic concepts…

  7. Complexity Theory

    USGS Publications Warehouse

    Lee, William H K.

    2016-01-01

    A complex system consists of many interacting parts, generates new collective behavior through self organization, and adaptively evolves through time. Many theories have been developed to study complex systems, including chaos, fractals, cellular automata, self organization, stochastic processes, turbulence, and genetic algorithms.

  8. Thin Lens Ray Tracing.

    ERIC Educational Resources Information Center

    Gatland, Ian R.

    2002-01-01

    Proposes a ray tracing approach to thin lens analysis based on a vector form of Snell's law for paraxial rays as an alternative to the usual approach in introductory physics courses. The ray tracing approach accommodates skew rays and thus provides a complete analysis. (Author/KHR)

  9. Cosmic ray production in modified gravity

    NASA Astrophysics Data System (ADS)

    Arbuzova, E. V.; Dolgov, A. D.; Reverberi, L.

    2018-06-01

    This paper is a reply to the criticism of our work on particle production in modified gravity by Gorbunov and Tokareva. We show that their arguments against efficient particle production are invalid. F( R) theories can lead to an efficient generation of high energy cosmic rays in contracting systems.

  10. Distributed reacceleration of cosmic rays

    NASA Technical Reports Server (NTRS)

    Wandel, Amri; Eichler, David; Letaw, John R.; Silberberg, Rein; Tsao, C. H.

    1985-01-01

    A model is developed in which cosmic rays, in addition to their initial acceleration by a strong shock, are continuously reaccelerated while propagating through the Galaxy. The equations describing this acceleration scheme are solved analytically and numerically. Solutions for the spectra of primary and secondary cosmic rays are given in a closed analytic form, allowing a rapid search in parameter space for viable propagation models with distributed reeacceleration included. The observed boron-to-carbon ratio can be reproduced by the reacceleration theory over a range of escape parameters, some of them quite different from the standard leaky-box model. It is also shown that even a very modest amount of reacceleration by strong shocks causes the boron-to-carbon ratio to level off at sufficiently high energies.

  11. The basis for cosmic ray feedback: Written on the wind

    PubMed Central

    Zweibel, Ellen G.

    2017-01-01

    Star formation and supermassive black hole growth in galaxies appear to be self-limiting. The mechanisms for self-regulation are known as feedback. Cosmic rays, the relativistic particle component of interstellar and intergalactic plasma, are among the agents of feedback. Because cosmic rays are virtually collisionless in the plasma environments of interest, their interaction with the ambient medium is primarily mediated by large scale magnetic fields and kinetic scale plasma waves. Because kinetic scales are much smaller than global scales, this interaction is most conveniently described by fluid models. In this paper, I discuss the kinetic theory and the classical theory of cosmic ray hydrodynamics (CCRH) which follows from assuming cosmic rays interact only with self-excited waves. I generalize CCRH to generalized cosmic ray hydrodynamics, which accommodates interactions with extrinsic turbulence, present examples of cosmic ray feedback, and assess where progress is needed. PMID:28579734

  12. The basis for cosmic ray feedback: Written on the wind

    NASA Astrophysics Data System (ADS)

    Zweibel, Ellen G.

    2017-05-01

    Star formation and supermassive black hole growth in galaxies appear to be self-limiting. The mechanisms for self-regulation are known as feedback. Cosmic rays, the relativistic particle component of interstellar and intergalactic plasma, are among the agents of feedback. Because cosmic rays are virtually collisionless in the plasma environments of interest, their interaction with the ambient medium is primarily mediated by large scale magnetic fields and kinetic scale plasma waves. Because kinetic scales are much smaller than global scales, this interaction is most conveniently described by fluid models. In this paper, I discuss the kinetic theory and the classical theory of cosmic ray hydrodynamics (CCRH) which follows from assuming cosmic rays interact only with self-excited waves. I generalize CCRH to generalized cosmic ray hydrodynamics, which accommodates interactions with extrinsic turbulence, present examples of cosmic ray feedback, and assess where progress is needed.

  13. The basis for cosmic ray feedback: Written on the wind.

    PubMed

    Zweibel, Ellen G

    2017-05-01

    Star formation and supermassive black hole growth in galaxies appear to be self-limiting. The mechanisms for self-regulation are known as feedback . Cosmic rays, the relativistic particle component of interstellar and intergalactic plasma, are among the agents of feedback. Because cosmic rays are virtually collisionless in the plasma environments of interest, their interaction with the ambient medium is primarily mediated by large scale magnetic fields and kinetic scale plasma waves. Because kinetic scales are much smaller than global scales, this interaction is most conveniently described by fluid models. In this paper, I discuss the kinetic theory and the classical theory of cosmic ray hydrodynamics (CCRH) which follows from assuming cosmic rays interact only with self-excited waves. I generalize CCRH to generalized cosmic ray hydrodynamics, which accommodates interactions with extrinsic turbulence, present examples of cosmic ray feedback, and assess where progress is needed.

  14. [CuCl(n)](2-n) ion-pair species in 1-ethyl-3-methylimidazolium chloride ionic liquid-water mixtures: ultraviolet-visible, X-ray absorption fine structure, and density functional theory characterization.

    PubMed

    Li, Guosheng; Camaioni, Donald M; Amonette, James E; Zhang, Z Conrad; Johnson, Timothy J; Fulton, John L

    2010-10-07

    We studied the coordination environment about Cu(II) in a pure ionic liquid, 1-ethyl-3-methylimidazolium chloride ([EMIM]Cl), and in binary mixtures of this compound with water across the entire range of compositions, using a combination of X-ray absorption fine structure (XAFS), ultraviolet-visible (UV-vis) spectroscopy, and electronic structure calculations. Our results show a series of stages in the ion pairing of the divalent cation, Cu(II), including the contact ion pairing of Cu(2+) with multiple Cl(-) ligands to form various CuCl(n)((2-n)) polyanions, as well as the subsequent solvation and ion pairing of the polychlorometallate anion with the EMIM(+) cation. Ion-pair formation is strongly promoted in [EMIM]Cl by the low dielectric constant and by the extensive breakdown of the water hydrogen-bond network in [EMIM]Cl-water mixtures. The CuCl(4)(2-) species dominates in the [EMIM]Cl solvent, and calculations along with spectroscopy show that its geometry distorts to C(2) symmetry compared to D(2d) in the gas phase. These results are important in understanding catalysis and separation processes involving transition metals in ionic liquid systems.

  15. Does electromagnetic radiation accelerate galactic cosmic rays

    NASA Technical Reports Server (NTRS)

    Eichler, D.

    1977-01-01

    The 'reactor' theories of Tsytovich and collaborators (1973) of cosmic-ray acceleration by electromagnetic radiation are examined in the context of galactic cosmic rays. It is shown that any isotropic synchrotron or Compton reactors with reasonable astrophysical parameters can yield particles with a maximum relativistic factor of only about 10,000. If they are to produce particles with higher relativistic factors, the losses due to inverse Compton scattering of the electromagnetic radiation in them outweigh the acceleration, and this violates the assumptions of the theory. This is a critical restriction in the context of galactic cosmic rays, which have a power-law spectrum extending up to a relativistic factor of 1 million.

  16. Gamma Ray Bursts-Afterglows and Counterparts

    NASA Technical Reports Server (NTRS)

    Fishman, Gerald J

    1998-01-01

    Several breakthrough discoveries were made last year of x-ray, optical and radio afterglows and counterparts to gamma-ray bursts, and a redshift has been associated with at least one of these. These discoveries were made possible by the fast, accurate gamma-ray burst locations of the BeppoSAX satellite. It is now generally believed that the burst sources are at cosmological distances and that they represent the most powerful explosions in the Universe. These observations also open new possibilities for the study of early star formation, the physics of extreme conditions and perhaps even cosmology. This session will concentrate on recent x-ray, optical and radio afterglow observations of gamma-ray bursts, associated redshift measurements, and counterpart observations. Several review and theory talks will also be presented, along with a summary of the astrophysical implications of the observations. There will be additional poster contributions on observations of gamma-ray burst source locations at wavelengths other than gamma rays. Posters are also solicited that describe new observational capabilities for rapid follow-up observations of gamma-ray bursts.

  17. Abdomen X-Ray (Radiography)

    MedlinePlus

    ... News Physician Resources Professions Site Index A-Z X-ray (Radiography) - Abdomen Abdominal x-ray uses a ... of an abdominal x-ray? What is abdominal x-ray? An x-ray (radiograph) is a noninvasive ...

  18. Helicopter theory

    NASA Technical Reports Server (NTRS)

    Johnson, W.

    1980-01-01

    A comprehensive presentation is made of the engineering analysis methods used in the design, development and evaluation of helicopters. After an introduction covering the fundamentals of helicopter rotors, configuration and operation, rotary wing history, and the analytical notation used in the text, the following topics are discussed: (1) vertical flight, including momentum, blade element and vortex theories, induced power, vertical drag and ground effect; (2) forward flight, including in addition to momentum and vortex theory for this mode such phenomena as rotor flapping and its higher harmonics, tip loss and root cutout, compressibility and pitch-flap coupling; (3) hover and forward flight performance assessment; (4) helicopter rotor design; (5) rotary wing aerodynamics; (6) rotary wing structural dynamics, including flutter, flap-lag dynamics ground resonance and vibration and loads; (7) helicopter aeroelasticity; (8) stability and control (flying qualities); (9) stall; and (10) noise.

  19. Gamma-ray solid laser: variety of work nuclei and host matrixes in Mendeleev Table screened with use of system of criteria based on joint GG&RH theory

    NASA Astrophysics Data System (ADS)

    Karyagin, Stanislav V.

    2001-03-01

    The hosts and nuclei-candidates (mass approximately 46 - 243, transition energy approximately 1 - 200 keV, decay's time 10-7 - 10+2 s) for gamma-laser (GL) realization are represented over Mendeleev Table. The choice of active media (nuclei-candidates, hosts) for GL is based on the joint theory of (gamma) -generation and radiation-heat regime which accounts a big complex of hindrances against GL and thus discards many tentative candidates. Nuclei- candidates are screened at the analyzing of data banks for nuclear transitions. Chosen candidates (approximately 20) could be used due to author's method SPTEN (Soft Prompt Transplantation of Excited Nuclei). The discarded tentative nuclei (approximately 80) with the life-times 10-6 - 10+2 are represented too. All analyzed long-lived (approximately 0.5 - 10+2 s) isomers are turned to be not fit for GL without use of very strong multi-wave Borrman effect even at the supposition of natural line's width. The application of the revealed candidates in two different (gamma) -laser's categories (residential and non- residential) is discussed.

  20. Characterization by 27Al NMR, X-ray absorption spectroscopy, and density functional theory techniques of the species responsible for benzene hydrogenation in Y zeolite-supported carburized molybdenum catalysts.

    PubMed

    Rocha, Angela S; da Silva, Victor Teixeira; Eon, Jean G; de Menezes, Sônia M C; Faro, Arnaldo C; Rocha, Alexandre B

    2006-08-17

    Carburized molybdenum catalysts supported on a dealuminated NaH-Y zeolite were prepared by carburization under a 20% methane in hydrogen flow of two precursors obtained by adsorption of molybdenum hexacarbonyl, one containing 5 wt % and the other 10 wt % Mo, and a third one was prepared by impregnation with aqueous ammonium heptamolybdate, containing 5 wt % Mo. The three catalysts displayed very distinct behaviors in the benzene hydrogenation reaction at atmospheric pressure and 363 K. By using XANES spectroscopy at the molybdenum L edge, EXAFS and XANES spectroscopy at the molybdenum K edge, and 27Al solid-state NMR spectroscopy, it was shown that different carburized molybdenum species exist in each sample. In the catalyst containing 10 wt % Mo, formation of molybdenum carbide nanoparticles was observed, with an estimated diameter of 1.8 nm. In the catalyst containing 5 wt % Mo and prepared by carburization of adsorbed molybdenum hexacarbonyl, formation of molybdenum oxycarbide dimers is proposed. In the latter case, density functional theory calculations have led to a dimer structure which is compatible with EXAFS results. In the catalyst prepared by impregnation with ammonium heptamolybdate solution followed by carburization, the molybdenum seems to interact with extraframework alumina to produce highly disordered mixed molybdenum-aluminum oxycarbides.

  1. 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

  2. Teaching Fourier optics through ray matrices

    NASA Astrophysics Data System (ADS)

    Moreno, I.; Sánchez-López, M. M.; Ferreira, C.; Davis, J. A.; Mateos, F.

    2005-03-01

    In this work we examine the use of ray-transfer matrices for teaching and for deriving some topics in a Fourier optics course, exploiting the mathematical simplicity of ray matrices compared to diffraction integrals. A simple analysis of the physical meaning of the elements of the ray matrix provides a fast derivation of the conditions to obtain the optical Fourier transform. We extend this derivation to fractional Fourier transform optical systems, and derive the order of the transform from the ray matrix. Some examples are provided to stress this point of view, both with classical and with graded index lenses. This formulation cannot replace the complete explanation of Fourier optics provided by the wave theory, but it is a complementary tool useful to simplify many aspects of Fourier optics and to relate them to geometrical optics.

  3. Constraints on relativity violations from gamma-ray bursts.

    PubMed

    Kostelecký, V Alan; Mewes, Matthew

    2013-05-17

    Tiny violations of the Lorentz symmetry of relativity and the associated discrete CPT symmetry could emerge in a consistent theory of quantum gravity such as string theory. Recent evidence for linear polarization in gamma-ray bursts improves existing sensitivities to Lorentz and CPT violation involving photons by factors ranging from ten to a million.

  4. Abdominal x-ray

    MedlinePlus

    ... are, or may be, pregnant. Alternative Names Abdominal film; X-ray - abdomen; Flat plate; KUB x-ray ... Guidelines Viewers & Players MedlinePlus Connect for EHRs For Developers U.S. National Library of Medicine 8600 Rockville Pike, ...

  5. X-ray (image)

    MedlinePlus

    X-rays are a form of electromagnetic radiation, just like visible light. Structures that are dense (such as bone) will block most of the x-ray particles, and will appear white. Metal and contrast media ( ...

  6. X-Ray Toolkit

    SciTech Connect

    2015-10-20

    Radiographic Image Acquisition & Processing Software for Security Markets. Used in operation of commercial x-ray scanners and manipulation of x-ray images for emergency responders including State, Local, Federal, and US Military bomb technicians and analysts.

  7. X-Ray Lasers

    ERIC Educational Resources Information Center

    Chapline, George; Wood, Lowell

    1975-01-01

    Outlines the prospects of generating coherent x rays using high-power lasers and indentifies problem areas in their development. Indicates possible applications for coherent x rays in the fields of chemistry, biology, and crystallography. (GS)

  8. Cosmic ray experimental observations

    NASA Technical Reports Server (NTRS)

    Balasubrahmanyan, V. K.; Mcdonald, F. B.

    1974-01-01

    The current experimental situation in cosmic ray studies is discussed, with special emphasis on the development of new detector systems. Topics covered are the techniques for particle identification, energy measurements, gas Cerenkov counters, magnet spectrometers, ionization spectrometers, track detectors, nuclear emulsions, multiparameter analysis using arrays of detectors, the Goddard ionization spectrometer, charge spectra, relative abundances, isotope composition, antinuclei in cosmic rays, electrons, the measurement of cosmic ray arrival directions, and the prehistory of cosmic rays.

  9. An X-ray crystallographic and density functional theory study of (3Z)-4-(5-ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one and (3Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one.

    PubMed

    Akerman, Kate J; Munro, Orde Q

    2013-03-01

    The Schiff base enaminones (3Z)-4-(5-ethylsulfonyl-2-hydroxyanilino)pent-3-en-2-one, C13H17NO4S, (I), and (3Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one, C15H21NO2, (II), were studied by X-ray crystallography and density functional theory (DFT). Although the keto tautomer of these compounds is dominant, the O=C-C=C-N bond lengths are consistent with some electron delocalization and partial enol character. Both (I) and (II) are nonplanar, with the amino-phenol group canted relative to the rest of the molecule; the twist about the N(enamine)-C(aryl) bond leads to dihedral angles of 40.5 (2) and -116.7 (1)° for (I) and (II), respectively. Compound (I) has a bifurcated intramolecular hydrogen bond between the N-H group and the flanking carbonyl and hydroxy O atoms, as well as an intermolecular hydrogen bond, leading to an infinite one-dimensional hydrogen-bonded chain. Compound (II) has one intramolecular hydrogen bond and one intermolecular C=O...H-O hydrogen bond, and consequently also forms a one-dimensional hydrogen-bonded chain. The DFT-calculated structures [in vacuo, B3LYP/6-311G(d,p) level] for the keto tautomers compare favourably with the X-ray crystal structures of (I) and (II), confirming the dominance of the keto tautomer. The simulations indicate that the keto tautomers are 20.55 and 18.86 kJ mol(-1) lower in energy than the enol tautomers for (I) and (II), respectively.

  10. Sinus x-ray

    MedlinePlus

    Paranasal sinus radiography; X-ray - sinuses ... sinus x-ray is taken in a hospital radiology department. Or the x-ray may be taken ... Brown J, Rout J. ENT, neck, and dental radiology. In: Adam A, Dixon AK, Gillard JH, Schaefer- ...

  11. Cosmic Gamma-Rays

    Science.gov Websites

    [Argonne Logo] [DOE Logo] Cosmic Gamma-Rays Home Publications Talks People Students Argonne > ; HEP > Cosmic Gamma-Rays Projects VERITAS Past Projects TrICE What's New CTA Cosmic Gamma-Rays The

  12. Degenerate RS perturbation theory. [Rayleigh-Schroedinger energies and wave functions

    NASA Technical Reports Server (NTRS)

    Hirschfelder, J. O.; Certain, P. R.

    1974-01-01

    A concise, systematic procedure is given for determining the Rayleigh-Schroedinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n + 1)-th order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite-order operators which are determined by the successive resolution of the space of the zeroth-order functions.

  13. Newton and Colour: The Complex Interplay of Theory and Experiment.

    ERIC Educational Resources Information Center

    Martins, Roberto De Andrade; Silva, Cibelle Celestino

    2001-01-01

    Elucidates some aspects of Newton's theory of light and colors, specifically as presented in his first optical paper in 1672. Analyzes Newton's main experiments intended to show that light is a mixture of rays with different refrangibilities. (SAH)

  14. History of Chandra X-Ray Observatory

    NASA Image and Video Library

    2000-12-18

    This Chandra image of Jupiter shows concentrations of aurora x-rays near the north and south poles due to a single `hot spot' that pulsates with a period of 45 minutes, similar to high-latitude radio pulsation previously detected by NASA's Galileo and Cassini spacecraft. Previous x-ray detections of Jupiter have been made with other x-ray telescopes, but did not reveal that the sources of the x-rays, energetic oxygen and sulfur ions, would be located so near the poles. Previous theories held that ions were mostly coming from Jupiter's moon, lo. Chandra's ability to pinpoint the source of the x-rays discards this theory since ions coming from near lo's orbit carnot reach the observed high latitudes. One possibility is that particles flowing out from the Sun are captured in the outer regions of Jupiter's magnetic field, then accelerated and directed toward its magnetic pole. Once captured, the ions would bounce back and forth in the magnetic field from Jupiter's north pole to the south pole in an oscillating motion that could explain the pulsation.

  15. A Future of Communication Theory: Systems Theory.

    ERIC Educational Resources Information Center

    Lindsey, Georg N.

    Concepts of general systems theory, cybernetics and the like may provide the methodology for communication theory to move from a level of technology to a level of pure science. It was the purpose of this paper to (1) demonstrate the necessity of applying systems theory to the construction of communication theory, (2) review relevant systems…

  16. On Painlevé/gauge theory correspondence

    NASA Astrophysics Data System (ADS)

    Bonelli, Giulio; Lisovyy, Oleg; Maruyoshi, Kazunobu; Sciarappa, Antonio; Tanzini, Alessandro

    2017-12-01

    We elucidate the relation between Painlevé equations and four-dimensional rank one N = 2 theories by identifying the connection associated with Painlevé isomonodromic problems with the oper limit of the flat connection of the Hitchin system associated with gauge theories and by studying the corresponding renormalization group flow. Based on this correspondence, we provide long-distance expansions at various canonical rays for all Painlevé τ -functions in terms of magnetic and dyonic Nekrasov partition functions for N = 2 SQCD and Argyres-Douglas theories at self-dual Omega background ɛ _1 + ɛ _2 = 0 or equivalently in terms of c=1 irregular conformal blocks.

  17. Sulfur K-edge X-ray absorption spectroscopy and density functional theory calculations on monooxo Mo(IV) and bisoxo Mo(VI) bis-dithiolenes: insights into the mechanism of oxo transfer in sulfite oxidase and its relation to the mechanism of DMSO reductase.

    PubMed

    Ha, Yang; Tenderholt, Adam L; Holm, Richard H; Hedman, Britt; Hodgson, Keith O; Solomon, Edward I

    2014-06-25

    Sulfur K-edge X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations have been used to determine the electronic structures of two complexes [Mo(IV)O(bdt)2](2-) and [Mo(VI)O2(bdt)2](2-) (bdt = benzene-1,2-dithiolate(2-)) that relate to the reduced and oxidized forms of sulfite oxidase (SO). These are compared with those of previously studied dimethyl sulfoxide reductase (DMSOr) models. DFT calculations supported by the data are extended to evaluate the reaction coordinate for oxo transfer to a phosphite ester substrate. Three possible transition states are found with the one at lowest energy, stabilized by a P-S interaction, in good agreement with experimental kinetics data. Comparison of both oxo transfer reactions shows that in DMSOr, where the oxo is transferred from the substrate to the metal ion, the oxo transfer induces electron transfer, while in SO, where the oxo transfer is from the metal site to the substrate, the electron transfer initiates oxo transfer. This difference in reactivity is related to the difference in frontier molecular orbitals (FMO) of the metal-oxo and substrate-oxo bonds. Finally, these experimentally related calculations are extended to oxo transfer by sulfite oxidase. The presence of only one dithiolene at the enzyme active site selectively activates the equatorial oxo for transfer, and allows facile structural reorganization during turnover.

  18. Computational method for exact frequency-dependent rays on the basis of the solution of the Helmholtz equation

    NASA Astrophysics Data System (ADS)

    Protasov, M.; Gadylshin, K.

    2017-07-01

    A numerical method is proposed for the calculation of exact frequency-dependent rays when the solution of the Helmholtz equation is known. The properties of frequency-dependent rays are analysed and compared with classical ray theory and with the method of finite-difference modelling for the first time. In this paper, we study the dependence of these rays on the frequency of signals and show the convergence of the exact rays to the classical rays with increasing frequency. A number of numerical experiments demonstrate the distinctive features of exact frequency-dependent rays, in particular, their ability to penetrate into shadow zones that are impenetrable for classical rays.

  19. Cosmic ray transport in astrophysical plasmas

    SciTech Connect

    Schlickeiser, R.

    2015-09-15

    Since the development of satellite space technology about 50 years ago the solar heliosphere is explored almost routinely by several spacecrafts carrying detectors for measuring the properties of the interplanetary medium including energetic charged particles (cosmic rays), solar wind particle densities, and electromagnetic fields. In 2012, the Voyager 1 spacecraft has even left what could be described as the heliospheric modulation region, as indicated by the sudden disappearance of low energy heliospheric cosmic ray particles. With the available in-situ measurements of interplanetary turbulent electromagnetic fields and of the momentum spectra of different cosmic ray species in different interplanetary environments, themore » heliosphere is the best cosmic laboratory to test our understanding of the transport and acceleration of cosmic rays in space plasmas. I review both the historical development and the current state of various cosmic ray transport equations. Similarities and differences to transport theories for terrestrial fusion plasmas are highlighted. Any progress in cosmic ray transport requires a detailed understanding of the electromagnetic turbulence that is responsible for the scattering and acceleration of these particles.« less

  20. X-ray ptychography

    NASA Astrophysics Data System (ADS)

    Pfeiffer, Franz

    2018-01-01

    X-ray ptychographic microscopy combines the advantages of raster scanning X-ray microscopy with the more recently developed techniques of coherent diffraction imaging. It is limited neither by the fabricational challenges associated with X-ray optics nor by the requirements of isolated specimen preparation, and offers in principle wavelength-limited resolution, as well as stable access and solution to the phase problem. In this Review, we discuss the basic principles of X-ray ptychography and summarize the main milestones in the evolution of X-ray ptychographic microscopy and tomography over the past ten years, since its first demonstration with X-rays. We also highlight the potential for applications in the life and materials sciences, and discuss the latest advanced concepts and probable future developments.

  1. Gamma ray transients

    NASA Technical Reports Server (NTRS)

    Cline, Thomas L.

    1987-01-01

    The discovery of cosmic gamma ray bursts was made with systems designed at Los Alamos Laboratory for the detection of nuclear explosions beyond the atmosphere. HELIOS-2 was the first gamma ray burst instrument launched; its initial results in 1976, seemed to deepen the mystery around gamma ray transients. Interplanetary spacecraft data were reviewed in terms of explaining the behavior and source of the transients.

  2. X-ray lasers

    NASA Astrophysics Data System (ADS)

    Elton, Raymond C.

    Theoretical and practical aspects of X-ray lasers are discussed in an introduction emphasizing recent advances. Chapters are devoted to the unique optical properties of the X-ray spectral region, the principles of short-wavelength lasers, pumping by exciting plasma ions, pumping by electron capture into excited ionic states, pumping by ionization of atoms and ions, and alternative approaches. The potential scientific, technical, biological, and medical applications of X-ray lasers are briefly characterized.

  3. X-ray binaries

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Satellite X-ray experiments and ground-based programs aimed at observation of X-ray binaries are discussed. Experiments aboard OAO-3, OSO-8, Ariel 5, Uhuru, and Skylab are included along with rocket and ground-based observations. Major topics covered are: Her X-1, Cyg X-3, Cen X-3, Cyg X-1, the transient source A0620-00, other possible X-ray binaries, and plans and prospects for future observational programs.

  4. Found: A Galaxy's Missing Gamma Rays

    NASA Astrophysics Data System (ADS)

    Kohler, Susanna

    2016-04-01

    Recent reanalysis of data from the Fermi Gamma-ray Space Telescope has resulted in the first detection of high-energy gamma rays emitted from a nearby galaxy. This discovery reveals more about how supernovae interact with their environments.Colliding Supernova RemnantAfter a stellar explosion, the supernovas ejecta expand, eventually encountering the ambient interstellar medium. According to models, this generates a strong shock, and a fraction of the kinetic energy of the ejecta is transferred into cosmic rays high-energy radiation composed primarily of protons and atomic nuclei. Much is still unknown about this process, however. One open question is: what fraction of the supernovas explosion power goes into accelerating these cosmic rays?In theory, one way to answer this is by looking for gamma rays. In a starburst galaxy, the collision of the supernova-accelerated cosmic rays with the dense interstellar medium is predicted to produce high-energy gamma rays. That radiation should then escape the galaxy and be visible to us.Pass 8 to the RescueObservational tests of this model, however, have beenstumped by Arp 220. This nearby ultraluminous infrared galaxy is the product of a galaxy merger ~700 million years ago that fueled a frenzy of starbirth. Due to its dusty interior and extreme levels of star formation, Arp 220 has long been predicted to emit the gamma rays produced by supernova-accelerated cosmic rays. But though weve looked, gamma-ray emission has never been detected from this galaxy until now.In a recent study, a team of scientists led by Fang-Kun Peng (Nanjing University) reprocessed 7.5 years of Fermi observations using the new Pass 8 analysis software. The resulting increase in resolution revealed the first detection of GeV emission from Arp 220!Acceleration EfficiencyGamma-ray luminosity vs. total infrared luminosity for LAT-detected star-forming galaxies and Seyferts. Arp 220s luminosities are consistent with the scaling relation. [Peng et al. 2016

  5. Consistency relations for spinning matter in gravitational theories

    NASA Technical Reports Server (NTRS)

    Ray, John R.; Smalley, Larry L.

    1986-01-01

    The consistency equations for a charged spinning fluid in the Einstein-Cartan theory are examined. The hydrodynamic laws associated with the theory of Ray and Smalley (1982, 1983) and the electromagnetic extension of Amorim (1984, 1985) are studied. The derivation of the consistency equation from the Euler equations for an improved perfect-fluid energy-momentum tensor is described.

  6. AN EDUCATIONAL THEORY MODEL--(SIGGS), AN INTEGRATION OF SET THEORY, INFORMATION THEORY, AND GRAPH THEORY WITH GENERAL SYSTEMS THEORY.

    ERIC Educational Resources Information Center

    MACCIA, ELIZABETH S.; AND OTHERS

    AN ANNOTATED BIBLIOGRAPHY OF 20 ITEMS AND A DISCUSSION OF ITS SIGNIFICANCE WAS PRESENTED TO DESCRIBE CURRENT UTILIZATION OF SUBJECT THEORIES IN THE CONSTRUCTION OF AN EDUCATIONAL THEORY. ALSO, A THEORY MODEL WAS USED TO DEMONSTRATE CONSTRUCTION OF A SCIENTIFIC EDUCATIONAL THEORY. THE THEORY MODEL INCORPORATED SET THEORY (S), INFORMATION THEORY…

  7. Particle Theory & Cosmology

    SciTech Connect

    Shafi, Qaisar; Barr, Steven; Gaisser, Thomas

    1. Executive Summary (April 1, 2012 - March 31, 2015) Title: Particle Theory, Particle Astrophysics and Cosmology Qaisar Shafi University of Delaware (Principal Investigator) Stephen M. Barr, University of Delaware (Co-Principal Investigator) Thomas K. Gaisser, University of Delaware (Co-Principal Investigator) Todor Stanev, University of Delaware (Co-Principal Investigator) The proposed research was carried out at the Bartol Research included Professors Qaisar Shafi Stephen Barr, Thomas K. Gaisser, and Todor Stanev, two postdoctoral fellows (Ilia Gogoladze and Liucheng Wang), and several graduate students. Five students of Qaisar Shafi completed their PhD during the period August 2011 - August 2014. Measures of themore » group’s high caliber performance during the 2012-2015 funding cycle included pub- lications in excellent refereed journals, contributions to working groups as well as white papers, and conference activities, which together provide an exceptional record of both individual performance as well as overall strength. Another important indicator of success is the outstanding quality of the past and current cohort of graduate students. The PhD students under our supervision regularly win the top departmental and university awards, and their publications records show excellence both in terms of quality and quantity. The topics covered under this grant cover the frontline research areas in today’s High Energy Theory & Phenomenology. For Professors Shafi and Barr they include LHC related topics including supersymmetry, collider physics, fl vor physics, dark matter physics, Higgs boson and seesaw physics, grand unifi and neutrino physics. The LHC two years ago discovered the Standard Model Higgs boson, thereby at least partially unlocking the secrets behind electroweak symmetry breaking. We remain optimistic that new and exciting physics will be found at LHC 14, which explain our focus on physics beyond the Standard Model. Professors Shafi continued his

  8. Recommended Priorities for NASA's Gamma Ray Astronomy Program 1999-2013

    NASA Technical Reports Server (NTRS)

    Carol, Ladd

    1999-01-01

    The Gamma-Ray Astronomy Program Working Group (GRAPWG) recommends priorities for the NASA Gamma-Ray Astronomy Program. The highest priority science topic is nuclear astrophysics and sites of gamma ray line emission. Other high priority topics are gamma ray bursts, hard x-ray emission from accreting black holes and neutron stars, the Advanced Compton Telescope (ACT), the High-resolution Spectroscopic Imager (HSI), and the Energetic X-ray Imaging Survey Telescope (EXIST). The recommendations include special consideration for technology development, TeV astronomy, the ultra-long duration balloon (ULDB) program, the International Space Station, optical telescope support, and data analysis and theory.

  9. Theories of central engine for long gamma-ray bursts

    NASA Astrophysics Data System (ADS)

    Nagataki, Shigehiro

    2018-02-01

    Long GRBs are the most powerful explosions in the universe since the Big Bang. At least, some fraction of long GRBs are born from the death of massive stars. Likewise, only some fraction of massive stars that satisfy additional special conditions explode as long GRBs associated with supernovae/hypernovae. In this paper, we discuss the explosion mechanism of long GRBs associated with hypernovae: ‘the central engine of long GRBs’. The central engine of long GRBs is very different from that of core-collapse supernovae, although the mechanism of the engine is still not firmly established. In this paper, we review theoretical studies of the central engine of long GRBs. First, we discuss possible progenitor stars. Then several promising mechanisms of the central engine—such as black hole and magnetar formation—will be reviewed. We will also mention some more exotic models. Finally, we describe prospects for future studies of the central engine of long GRBs.

  10. Decidability of formal theories and hyperincursivity theory

    NASA Astrophysics Data System (ADS)

    Grappone, Arturo G.

    2000-05-01

    This paper shows the limits of the Proof Standard Theory (briefly, PST) and gives some ideas of how to build a proof anticipatory theory (briefly, PAT) that has no such limits. Also, this paper considers that Gödel's proof of the undecidability of Principia Mathematica formal theory is not valid for axiomatic theories that use a PAT to build their proofs because the (hyper)incursive functions are self-representable.

  11. Gamma ray detector shield

    DOEpatents

    Ohlinger, R.D.; Humphrey, H.W.

    1985-08-26

    A gamma ray detector shield comprised of a rigid, lead, cylindrical-shaped vessel having upper and lower portions with an pneumatically driven, sliding top assembly. Disposed inside the lead shield is a gamma ray scintillation crystal detector. Access to the gamma detector is through the sliding top assembly.

  12. X-Ray

    MedlinePlus

    ... of gray. For some types of X-ray tests, a contrast medium — such as iodine or barium — is introduced into your body to provide greater detail on the images. Why it's done X-ray technology is used to examine many parts of the ...

  13. X-ray Spectrometry.

    ERIC Educational Resources Information Center

    Markowicz, Andrzej A.; Van Grieken, Rene E.

    1984-01-01

    Provided is a selective literature survey of X-ray spectrometry from late 1981 to late 1983. Literature examined focuses on: excitation (photon and electron excitation and particle-induced X-ray emission; detection (wavelength-dispersive and energy-dispersive spectrometry); instrumentation and techniques; and on such quantitative analytical…

  14. X-ray beamsplitter

    DOEpatents

    Ceglio, N.M.; Stearns, D.G.; Hawryluk, A.M.; Barbee, T.W. Jr.

    1987-08-07

    An x-ray beamsplitter which splits an x-ray beam into two coherent parts by reflecting and transmitting some fraction of an incident beam has applications for x-ray interferometry, x-ray holography, x-ray beam manipulation, and x-ray laser cavity output couplers. The beamsplitter is formed of a wavelength selective multilayer thin film supported by a very thin x-ray transparent membrane. The beamsplitter resonantly transmits and reflects x-rays through thin film interference effects. A thin film is formed of 5--50 pairs of alternate Mo/Si layers with a period of 20--250 A. The support membrane is 10--200 nm of silicon nitride or boron nitride. The multilayer/support membrane structure is formed across a window in a substrate by first forming the structure on a solid substrate and then forming a window in the substrate to leave a free-standing structure over the window. 6 figs.

  15. Gamma-ray astrophysics

    NASA Technical Reports Server (NTRS)

    Stecker, F. W. (Editor); Trombka, J. I. (Editor)

    1973-01-01

    Conference papers on gamma ray astrophysics are summarized. Data cover the energy region from about 0.3 MeV to a few hundred GeV and theoretical models of production mechanisms that give rise to both galactic and extragalactic gamma rays.

  16. X-ray beamsplitter

    DOEpatents

    Ceglio, Natale M.; Stearns, Daniel S.; Hawryluk, Andrew M.; Barbee, Jr., Troy W.

    1989-01-01

    An x-ray beamsplitter which splits an x-ray beam into two coherent parts by reflecting and transmitting some fraction of an incident beam has applications for x-ray interferometry, x-ray holography, x-ray beam manipulation, and x-ray laser cavity output couplers. The beamsplitter is formed of a wavelength selective multilayer thin film supported by a very thin x-ray transparent membrane. The beamsplitter resonantly transmits and reflects x-rays through thin film interference effects. A thin film is formed of 5-50 pairs of alternate Mo/Si layers with a period of 20-250 A. The support membrane is 10-200 nm of silicon nitride or boron nitride. The multilayer/support membrane structure is formed across a window in a substrate by first forming the structure on a solid substrate and then forming a window in the substrate to leave a free-standing structure over the window.

  17. The distribution of cosmic rays in the galaxy and their dynamics as deduced from recent gamma-ray observations. [X-ray intensity variations with galactocentric distance

    NASA Technical Reports Server (NTRS)

    Puget, J. L.; Stecker, F. W.

    1974-01-01

    Recent data from SAS-2 on the galactic gamma ray line flux as a function of longitude reveal a broad maximum in the gamma ray intensity in the region absolute value of l approximately smaller than 30 deg. These data imply that the low energy galactic cosmic ray flux varies with galactocentric distance and is about an order of magnitude higher than the local value in a toroidal region between 4 and 5 kpc from the galactic center. This enhancement can be plausibly accounted for by first order Fermi acceleration, compression and trapping of cosmic rays consistent with present ideas of galactic dynamics and galactic structure theory. Calculations indicate that cosmic rays in the 4 to 5 kpc region are trapped and accelerated over a mean time of the order of a few million years or about 2 to 4 times the assumed trapping time in the solar region of the galaxy.

  18. Dark gamma-ray bursts

    NASA Astrophysics Data System (ADS)

    Brdar, Vedran; Kopp, Joachim; Liu, Jia

    2017-03-01

    Many theories of dark matter (DM) predict that DM particles can be captured by stars via scattering on ordinary matter. They subsequently condense into a DM core close to the center of the star and eventually annihilate. In this work, we trace DM capture and annihilation rates throughout the life of a massive star and show that this evolution culminates in an intense annihilation burst coincident with the death of the star in a core collapse supernova. The reason is that, along with the stellar interior, also its DM core heats up and contracts, so that the DM density increases rapidly during the final stages of stellar evolution. We argue that, counterintuitively, the annihilation burst is more intense if DM annihilation is a p -wave process than for s -wave annihilation because in the former case, more DM particles survive until the supernova. If among the DM annihilation products are particles like dark photons that can escape the exploding star and decay to standard model particles later, the annihilation burst results in a flash of gamma rays accompanying the supernova. For a galactic supernova, this "dark gamma-ray burst" may be observable in the Čerenkov Telescope Array.

  19. Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Density Functional Theory: New Insights into the Effects of CO Binding and the Role of the Interstitial Atom

    DOE PAGES

    Scott, Aubrey D.; Pelmenschikov, Vladimir; Guo, Yisong; ...

    2014-10-02

    The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N 2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm –1 mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N 2ase variant. In the frequency region above 450 cm –1, additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by 13CO isotope shifts). The EXAFSmore » for wild-type N 2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal ₋CO and a partially reduced ₋CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational “shake” modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. We discuss implications for the CO and N 2 reactivity of N 2ase.« less

  20. Structural characterization of CO-inhibited Mo-nitrogenase by combined application of nuclear resonance vibrational spectroscopy, extended X-ray absorption fine structure, and density functional theory: new insights into the effects of CO binding and the role of the interstitial atom.

    PubMed

    Scott, Aubrey D; Pelmenschikov, Vladimir; Guo, Yisong; Yan, Lifen; Wang, Hongxin; George, Simon J; Dapper, Christie H; Newton, William E; Yoda, Yoshitaka; Tanaka, Yoshihito; Cramer, Stephen P

    2014-11-12

    The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm(-1) mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N2ase variant. In the frequency region above 450 cm(-1), additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by (13)CO isotope shifts). The EXAFS for wild-type N2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal -CO and a partially reduced -CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational "shake" modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. Implications for the CO and N2 reactivity of N2ase are discussed.

  1. X-ray generator

    DOEpatents

    Dawson, John M.

    1976-01-01

    Apparatus and method for producing coherent secondary x-rays that are controlled as to direction by illuminating a mixture of high z and low z gases with an intense burst of primary x-rays. The primary x-rays are produced with a laser activated plasma, and these x-rays strip off the electrons of the high z atoms in the lasing medium, while the low z atoms retain their electrons. The neutral atoms transfer electrons to highly excited states of the highly striped high z ions giving an inverted population which produces the desired coherent x-rays. In one embodiment, a laser, light beam provides a laser spark that produces the intense burst of coherent x-rays that illuminates the mixture of high z and low z gases, whereby the high z atoms are stripped while the low z ones are not, giving the desired mixture of highly ionized and neutral atoms. To this end, the laser spark is produced by injecting a laser light beam, or a plurality of beams, into a first gas in a cylindrical container having an adjacent second gas layer co-axial therewith, the laser producing a plasma and the intense primary x-rays in the first gas, and the second gas containing the high and low atomic number elements for receiving the primary x-rays, whereupon the secondary x-rays are produced therein by stripping desired ions in a neutral gas and transfer of electrons to highly excited states of the stripped ions from the unionized atoms. Means for magnetically confining and stabilizing the plasma are disclosed for controlling the direction of the x-rays.

  2. Human Purposive Movement Theory

    DTIC Science & Technology

    2012-03-01

    theory and provides examples of developmental and operational technologies that could use this theory in common settings. 15. SUBJECT TERMS human ... activity , prediction of behavior, human algorithms purposive movement theory 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18

  3. Microlesions - Theory and reality

    NASA Technical Reports Server (NTRS)

    Worgul, Basil V.; Koniarek, Jan P.; Krebs, Wolf

    1989-01-01

    Efforts to assess radiation risk in space have been complicated by the considerable unknowns regarding the biological effects of the heavy ion component (HZE particles) of the cosmic rays. The attention has focused primarily on the assignation of a quality factor (Q) which would take into account the greater effectiveness of heavy ions vis-a-vis other forms of ionizing radiation. If, however, as the so-called 'microlesion theory' allows, the passage of HZE particles through living tissue produces unique biological damage, the traditional use of Q becomes meaningless. Therefore, it is critical to determine if microlesions, in fact, do exist. While the concept does not necessarily require detectable morphological damage, 'tunnel-lesions' or holes in ocular tissues have been cited as evidence of microlesions. These data, however, are open to reinterpretation. Ongoing light, scanning and transmission electron microscopic studies of the corneas, lenses and retinas of rat eyes exposed to 450 MeV/amu Fe-56 ions thus far have not revealed tunnel-lesion damage. The morphological effects of the heavy ions have been found to be qualitatively similar to the changes following other kinds of ionizing radiation.

  4. Cosmic ray propagation in interplanetary space

    NASA Technical Reports Server (NTRS)

    Voelk, H. J.

    1975-01-01

    The validity of the test-particle picture, the approximation of static fields, and the spatial-diffusion approximation are discussed in a general way before specific technical assumptions are introduced. It is argued that the spatial-diffusion equation for the intensity per unit energy has a much wider range of applicability than the kinetic (Fokker-Planck) equation it is derived from. This gives strong weight to the phenomenological propagation theory. The general success (and possible failure at small energies) of the phenomenological theory for the modulation of galactic cosmic rays and solar events is described. Apparent effects such as the 'free boundary' are given disproportionate weight since they establish the connection with the detailed plasma physics of the solar wind. Greatest attention is paid to the pitch-angle diffusion theory. A general theory is presented which removes the well-known secularities of the quasi-linear approximation. The possible breakdown of any pitch-angle diffusion theory at very small energies is perhaps connected with the observed 'turn up' of the spectrum at low energies. A first attempt to derive the spatial dependence of the diffusion coefficient in the solar cavity, using such a divergence free scattering theory, is described and compared with recent observations out to 5 AU.

  5. Cosmic ray sources, acceleration and propagation

    NASA Technical Reports Server (NTRS)

    Ptuskin, V. S.

    1986-01-01

    A review is given of selected papers on the theory of cosmic ray (CR) propagation and acceleration. The high isotropy and a comparatively large age of galactic CR are explained by the effective interaction of relativistic particles with random and regular electromagnetic fields in interstellar medium. The kinetic theory of CR propagation in the Galaxy is formulated similarly to the elaborate theory of CR propagation in heliosphere. The substantial difference between these theories is explained by the necessity to take into account in some cases the collective effects due to a rather high density of relativisitc particles. In particular, the kinetic CR stream instability and the hydrodynamic Parker instability is studied. The interaction of relativistic particles with an ensemble of given weak random magnetic fields is calculated by perturbation theory. The theory of CR transfer is considered to be basically completed for this case. The main problem consists in poor information about the structure of the regular and the random galactic magnetic fields. An account is given of CR transfer in a turbulent medium.

  6. Foundations for a theory of gravitation theories

    NASA Technical Reports Server (NTRS)

    Thorne, K. S.; Lee, D. L.; Lightman, A. P.

    1972-01-01

    A foundation is laid for future analyses of gravitation theories. This foundation is applicable to any theory formulated in terms of geometric objects defined on a 4-dimensional spacetime manifold. The foundation consists of (1) a glossary of fundamental concepts; (2) a theorem that delineates the overlap between Lagrangian-based theories and metric theories; (3) a conjecture (due to Schiff) that the Weak Equivalence Principle implies the Einstein Equivalence Principle; and (4) a plausibility argument supporting this conjecture for the special case of relativistic, Lagrangian-based theories.

  7. Basics of Gamma Ray Detection

    SciTech Connect

    Stinnett, Jacob; Venkataraman, Ram

    The objective of this training is to explain the origin of x-rays and gamma rays, gamma ray interactions with matter, detectors and electronics used in gamma ray-spectrometry, and features of a gamma-ray spectrum for nuclear material that is safeguarded.

  8. Thoracic spine x-ray

    MedlinePlus

    Vertebral radiography; X-ray - spine; Thoracic x-ray; Spine x-ray; Thoracic spine films; Back films ... The test is done in a hospital radiology department or in the health care provider's office. You will lie on the x-ray table in different positions. If the x-ray ...

  9. Lumbosacral spine x-ray

    MedlinePlus

    X-ray - lumbosacral spine; X-ray - lower spine ... The test is done in a hospital x-ray department or your health care provider's office by an x-ray technician. You will be asked to lie on the x-ray ...

  10. Jupiter Hot Spot Makes Trouble For Theory

    NASA Astrophysics Data System (ADS)

    2002-02-01

    A pulsating hot spot of X-rays has been discovered in the polar regions of Jupiter's upper atmosphere by NASA's Chandra X-ray Observatory. Previous theories cannot explain either the pulsations or the location of the hot spot, prompting scientists to search for a new process to produce Jupiter's X-rays. "The location of the X-ray hot spot effectively retires the existing explanation for Jupiter's X-ray emission, leaving us very unsure of its origin," said Randy Gladstone, of the Southwest Research Institute in San Antonio and lead author of a paper on the results in the Feb.28, 2002 issue of the journal Nature. "The source of ions that produce the X-rays must be a lot farther away from Jupiter than previously believed." Chandra observed Jupiter for 10 hours on Dec. 18, 2000, when NASA's Cassini spacecraft was flying by Jupiter on its way to Saturn. The X-ray observations revealed that most of the auroral X-rays come from a pulsating hot spot that appears at a fixed location near the north magnetic pole of Jupiter. Bright infrared and ultraviolet emissions have also been detected from this region in the past. The X-rays were observed to pulsate with a period of 45 minutes, similar to the period of high-latitude radio pulsations detected by NASA's Galileo and Cassini spacecraft. Jupiter X-ray/UV/Optical Composite Credit: X-ray: NASA/SWRI/R.Gladstone et al. UV: NASA/HST/J.Clarke et al. Optical: NASA/HST/R.Beebe et al. An aurora of X-ray light near Jupiter's polar regions had been detected by previous satellites. However, scientists were unable to determine the exact location of the X-rays. The accepted theory held that the X-rays were produced by energetic oxygen and sulfur ions that became excited as they ran into hydrogen and helium in Jupiter's atmosphere. Oxygen and sulfur ions (originally from Jupiter's moon Io) are energized while circulating around Jupiter's enormous magnetosphere. And, some - the purported X-ray producers - get dumped into Jupiter's atmosphere

  11. The effect of cosmic rays on thunderstorm electricity

    NASA Technical Reports Server (NTRS)

    Bragin, Y. A.

    1975-01-01

    The inflow of charges of small ions, formed by cosmic rays, into thunderstorm cells is estimated on the basis of rocket measurements of ionic concentrations below 90 km. Out of the two processes that form the thunderstorm charge (generation and separation of charges), the former is supposed to be caused by cosmic rays, and the nature of separation is assumed to be the same as in other thunderstorm theories.

  12. A Burst Chasing X-ray Polarimeter

    NASA Technical Reports Server (NTRS)

    Hill, Joanne; Hill, Joe; Barthelmy, S.; Black, K.; Deines-Jones, P.; Jahoda, K.; Sakamoto, T.; Kaaret, P.; McConnell, M.; Bloser, P.; hide

    2007-01-01

    Tihs is a viewgraph presentation of a discussion of the X-ray Polarimeter. Gamma-ray bursts are one of the most powerful explosions in the universe and have been detected out to distances of almost 13 billion light years. The exact origin of these energetic explosions is still unknown but the resulting huge release of energy is thought to create a highly relativistic jet of material and a power-law distribution of electrons. There are several theories describing the origin of the prompt GRB emission that currently cannot be distinguished. Measurements of the linear polarization would provide unique and important constraints on the mechanisms thought to drive these powerful explosions. We present the design of a sensitive, and extremely versatile gamma-ray burst polarimeter. The instrument is a photoelectric polarimeter based on a time-projection chamber. The photoelectric time-projection technique combines high sensitivity with broad band-pass and is potentially the most powerful method between 2 and 100 keV where the photoelectric effect is the dominant interaction process We present measurements of polarized and unpolarized X-rays obtained with a prototype detector and describe the two mission concepts, the Gamma-Ray Burst Polarimeter (GRBP) for thc U S Naval Academy satellite MidSTAR-2, and thc Low Energy Polarimeter (LEP) onboard POET, a broadband polarimetry concept for a small explorer mission.

  13. High-Energy Cosmic Rays from Supernovae

    NASA Astrophysics Data System (ADS)

    Morlino, Giovanni

    Cosmic rays are charged relativistic particles that reach the Earth with extremely high energies, providing striking evidence of the existence of effective accelerators in the Universe. Below an energy around ˜ 1017 eV, cosmic rays are believed to be produced in the Milky Way, while above that energy, their origin is probably extragalactic. In the early 1930s, supernovae were already identified as possible sources for the galactic component of cosmic rays. After the 1970s this idea has gained more and more credibility, thanks to the development of the diffusive shock acceleration theory, which provides a robust theoretical framework for particle energization in astrophysical environments. Afterward, mostly in recent years, much observational evidence has been gathered in support of this framework, converting a speculative idea in a real paradigm. In this chapter the basic pillars of this paradigm will be illustrated. This includes the acceleration mechanism, the nonlinear effects produced by accelerated particles onto the shock dynamics needed to reach the highest energies, the escape process from the sources, and the transportation of cosmic rays through the Galaxy. The theoretical picture will be corroborated by discussing several observations which support the idea that supernova remnants are effective cosmic ray factories.

  14. X-ray crystallography

    NASA Technical Reports Server (NTRS)

    2001-01-01

    X-rays diffracted from a well-ordered protein crystal create sharp patterns of scattered light on film. A computer can use these patterns to generate a model of a protein molecule. To analyze the selected crystal, an X-ray crystallographer shines X-rays through the crystal. Unlike a single dental X-ray, which produces a shadow image of a tooth, these X-rays have to be taken many times from different angles to produce a pattern from the scattered light, a map of the intensity of the X-rays after they diffract through the crystal. The X-rays bounce off the electron clouds that form the outer structure of each atom. A flawed crystal will yield a blurry pattern; a well-ordered protein crystal yields a series of sharp diffraction patterns. From these patterns, researchers build an electron density map. With powerful computers and a lot of calculations, scientists can use the electron density patterns to determine the structure of the protein and make a computer-generated model of the structure. The models let researchers improve their understanding of how the protein functions. They also allow scientists to look for receptor sites and active areas that control a protein's function and role in the progress of diseases. From there, pharmaceutical researchers can design molecules that fit the active site, much like a key and lock, so that the protein is locked without affecting the rest of the body. This is called structure-based drug design.

  15. Nonlinear X-Ray and Auger Spectroscopy at X-Ray Free-Electron Laser Sources

    NASA Astrophysics Data System (ADS)

    Rohringer, Nina

    2015-05-01

    X-ray free-electron lasers (XFELs) open the pathway to transfer non-linear spectroscopic techniques to the x-ray domain. A promising all x-ray pump probe technique is based on coherent stimulated electronic x-ray Raman scattering, which was recently demonstrated in atomic neon. By tuning the XFEL pulse to core-excited resonances, a few seed photons in the spectral tail of the XFEL pulse drive an avalanche of resonant inelastic x-ray scattering events, resulting in exponential amplification of the scattering signal by of 6-7 orders of magnitude. Analysis of the line profile of the emitted radiation permits to demonstrate the cross over from amplified spontaneous emission to coherent stimulated resonance scattering. In combination with statistical covariance mapping, a high-resolution spectrum of the resonant inelastic scattering process can be obtained, opening the path to coherent stimulated x-ray Raman spectroscopy. An extension of these ideas to molecules and a realistic feasibility study of stimulated electronic x-ray Raman scattering in CO will be presented. Challenges to realizing stimulated electronic x-ray Raman scattering at present-day XFEL sources will be discussed, corroborated by results of a recent experiment at the LCLS XFEL. Due to the small gain cross section in molecular targets, other nonlinear spectroscopic techniques such as nonlinear Auger spectroscopy could become a powerful alternative. Theory predictions of a novel pump probe technique based on resonant nonlinear Auger spectroscopic will be discussed and the method will be compared to stimulated x-ray Raman spectroscopy.

  16. X-ray superbubbles

    NASA Technical Reports Server (NTRS)

    Cash, W.

    1983-01-01

    Four regions of the galaxy, the Cygnus Superbubble, the Eta Carina complex, the Orion/Eridanus complex, and the Gum Nebula, are discussed as examples of collective effects in the interstellar medium. All four regions share certain features, indicating a common structure. The selection effects which determine the observable X-ray properties of the superbubbles are discussed, and it is demonstrated that only a very few more in our Galaxy can be detected in X rays. X-ray observation of extragalactic superbubbles is shown to be possible but requires the capabilities of a large, high quality, AXAF class observatory.

  17. X-ray laser

    DOEpatents

    Nilsen, Joseph

    1991-01-01

    An X-ray laser (10) that lases between the K edges of carbon and oxygen, i.e. between 44 and 23 Angstroms, is provided. The laser comprises a silicon (12) and dysprosium (14) foil combination (16) that is driven by two beams (18, 20) of intense line focused (22, 24) optical laser radiation. Ground state nickel-like dysprosium ions (34) are resonantly photo-pumped to their upper X-ray laser state by line emission from hydrogen-like silicon ions (32). The novel X-ray laser should prove especially useful for the microscopy of biological specimens.

  18. Computer ray tracing speeds.

    PubMed

    Robb, P; Pawlowski, B

    1990-05-01

    The results of measuring the ray trace speed and compilation speed of thirty-nine computers in fifty-seven configurations, ranging from personal computers to super computers, are described. A correlation of ray trace speed has been made with the LINPACK benchmark which allows the ray trace speed to be estimated using LINPACK performance data. The results indicate that the latest generation of workstations, using CPUs based on RISC (Reduced Instruction Set Computer) technology, are as fast or faster than mainframe computers in compute-bound situations.

  19. Chapter 28: Theory SkyNode

    NASA Astrophysics Data System (ADS)

    Wagner, R.; Norman, M. L.

    Here we present a working example of a Basic SkyNode serving theoretical data. The data is taken from the Simulated Cluster Archive (SCA), a set of simulated X-ray clusters, where each cluster was computed using four different physics models. The LCA Theory SkyNode (LCATheory) tables contain columns of the integrated physical properties of the clusters at various redshifts. The ease of setting up a Theory SkyNode is an important result, because it represents a clear way to present theory data to the Virtual Observatory. Also, our Theory SkyNode provides a prototype for additional simulated object catalogs, which will be created from other simulations by our group, and hopefully others.

  20. Gamma ray bursts of black hole universe

    NASA Astrophysics Data System (ADS)

    Zhang, T. X.

    2015-07-01

    Slightly modifying the standard big bang theory, Zhang recently developed a new cosmological model called black hole universe, which has only a single postulate but is consistent with Mach's principle, governed by Einstein's general theory of relativity, and able to explain existing observations of the universe. In the previous studies, we have explained the origin, structure, evolution, expansion, cosmic microwave background radiation, quasar, and acceleration of black hole universe, which grew from a star-like black hole with several solar masses through a supermassive black hole with billions of solar masses to the present state with hundred billion-trillions of solar masses by accreting ambient matter and merging with other black holes. This study investigates gamma ray bursts of black hole universe and provides an alternative explanation for the energy and spectrum measurements of gamma ray bursts according to the black hole universe model. The results indicate that gamma ray bursts can be understood as emissions of dynamic star-like black holes. A black hole, when it accretes its star or merges with another black hole, becomes dynamic. A dynamic black hole has a broken event horizon and thus cannot hold the inside hot (or high-frequency) blackbody radiation, which flows or leaks out and produces a GRB. A star when it collapses into its core black hole produces a long GRB and releases the gravitational potential energy of the star as gamma rays. A black hole that merges with another black hole produces a short GRB and releases a part of their blackbody radiation as gamma rays. The amount of energy obtained from the emissions of dynamic star-like black holes are consistent with the measurements of energy from GRBs. The GRB energy spectra derived from this new emission mechanism are also consistent with the measurements.

  1. Quasar X-Ray Spectra At z=1.5

    NASA Technical Reports Server (NTRS)

    Siemiginowska, Aneta

    2001-01-01

    The predicted counts for ASCA observation was much higher than actually observed counts in the quasar. However, there are three weak hard x-ray sources in the GIS field. We are adding them to the source counts in modeling of hard x-ray background. The work is in progress. We have published a paper in Ap.J. on the luminosity function and the quasar evolution. Based on the theory described in this paper we are predicting a number of sources and their contribution to the x-ray background at different redshifts. These model predictions will be compared to the observed data in the final paper.

  2. S2p core level spectroscopy of short chain oligothiophenes

    NASA Astrophysics Data System (ADS)

    Baseggio, O.; Toffoli, D.; Stener, M.; Fronzoni, G.; de Simone, M.; Grazioli, C.; Coreno, M.; Guarnaccio, A.; Santagata, A.; D'Auria, M.

    2017-12-01

    The Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray Photoemission Spectroscopy (XPS) of short-chain oligothiophenes (thiophene, 2,2'-bithiophene, and 2,2':5',2″-terthiophene) in the gas phase have been measured in the sulfur L2,3-edge region. The assignment of the spectral features is based on the relativistic two-component zeroth-order regular approximation time dependent density functional theory approach. The calculations allow us to estimate both the contribution of the spin-orbit splitting and of the molecular-field splitting to the sulfur binding energies and give results in good agreement with the experimental measurements. The deconvolution of the calculated S2p NEXAFS spectra into the two manifolds of excited states converging to the LIII and LII edges facilitates the attribution of the spectral structures. The main S2p NEXAFS features are preserved along the series both as concerns the energy positions and the nature of the transitions. This behaviour suggests that the electronic and geometrical environment of the sulfur atom in the three oligomers is relatively unaffected by the increasing chain length. This trend is also observed in the XPS spectra. The relatively simple structure of S2p NEXAFS spectra along the series reflects the localized nature of the virtual states involved in the core excitation process.

  3. Hand x-ray

    MedlinePlus

    ... this page: //medlineplus.gov/ency/article/003811.htm Hand x-ray To use the sharing features on ... Duplication for commercial use must be authorized in writing by ADAM Health Solutions. About MedlinePlus Site Map ...

  4. Fresh Dark Ray Crater

    NASA Image and Video Library

    2011-10-15

    The crater on asteroid Vesta shown in this image from NASA Dawn spacecraft was emplaced onto the ejecta blanket of two large twin craters. Commonly, rays from impact craters are brighter than the surrounding surface.

  5. Gamma-ray astronomy

    NASA Technical Reports Server (NTRS)

    Ramaty, R.; Lingenfelter, R. E.

    1982-01-01

    Cosmic gamma rays, the physical processes responsible for their production and the astrophysical sites from which they were seen are reported. The bulk of the observed gamma ray emission is in the photon energy range from about 0.1 MeV to 1 GeV, where observations are carried out above the atmosphere. There are also, however, gamma ray observations at higher energies obtained by detecting the Cerenkov light produced by the high energy photons in the atmosphere. Gamma ray emission was observed from sources as close as the Sun and the Moon and as distant as the quasar 3C273, as well as from various other galactic and extragalactic sites. The radiation processes also range from the well understood, e.g. energetic particle interactions with matter, to the still incompletely researched, such as radiation transfer in optically thick electron positron plasmas in intense neutron star magnetic fields.

  6. Chest X-Ray

    MedlinePlus Videos and Cool Tools

    ... accurate diagnosis far outweighs any risk. For more information about chest x-rays, visit Radiology Info dot ... Inc. (RSNA). To help ensure current and accurate information, we do not permit copying but encourage linking ...

  7. Pelvis x-ray

    MedlinePlus

    X-ray - pelvis ... Tumors Degenerative conditions of bones in the hips, pelvis, and upper legs ... hip joint Tumors of the bones of the pelvis Sacroiliitis (inflammation of the area where the sacrum ...

  8. Bone x-ray

    MedlinePlus

    ... different views of the bone may be uncomfortable. Why the Test is Performed A bone x-ray ... neoplasia (MEN) II Multiple myeloma Osgood-Schlatter disease Osteogenesis imperfecta Osteomalacia Paget's disease Primary hyperparathyroidism Rickets Risks There ...

  9. Cosmic-ray tracing

    NASA Astrophysics Data System (ADS)

    Becker Tjus, Julia

    2018-04-01

    Active galactic nuclei are firm favourites to be revealed as the source of cosmic rays, but solid evidence has proven elusive. A model taking both local and global nuclei propagation into account may help to close the deal.

  10. Cosmic Ray Astronomy

    NASA Technical Reports Server (NTRS)

    Wu, S. T.

    2000-01-01

    The cosmic ray division participation in the cooperative agreement was activated in the second year. The scientific goals will be analysis of cosmic ray data from the Japanese-American Cooperative Emulsion Experiments (JACEE). Measurements of primary cosmic rays in the JACEE emulsion chambers will be made to derive for each detected particle the deposited energy in the chamber and the primary charge (atomic number). The data will be corrected to the primary flux above the atmosphere, and the composition and energy spectra will be derived. The spectra of the individual elements will be interpreted in context with the supernova shock and other models of cosmic ray acceleration. Additional information is contained in the original extended abstract.

  11. Theories and Modes

    ERIC Educational Resources Information Center

    Apsche, Jack A.

    2005-01-01

    In his work on the Theory of Modes, Beck (1996) suggested that there were flaws with his cognitive theory. He suggested that though there are shortcomings to his cognitive theory, there were not similar shortcomings to the practice of Cognitive Therapy. The author suggests that if there are shortcomings to cognitive theory the same shortcomings…

  12. The Offence of Theory

    ERIC Educational Resources Information Center

    MacLure, Maggie

    2010-01-01

    Theory frequently offends. The paper argues that this is its strength: the value of theory lies in its power to get in the way. Theory is needed to block the reproduction of banality, and thereby, hopefully, open new possibilities for thinking and doing. However, I also note that theory has become somewhat disengaged from its objects, diminishing…

  13. Administrative Attribution Theory.

    ERIC Educational Resources Information Center

    Frasher, James M.; Frasher, Ramona S.

    1981-01-01

    Hypothesizes that the growing body of empirical data concerning attribution theory offers insight into the administrative process. To stimulate research to test this hypothesis, presents previous relevant research and a theory entitled Administrative Attribution Theory. Research questions applying the theory to educational administration are…

  14. Cosmic x ray physics

    NASA Technical Reports Server (NTRS)

    Mccammon, Dan; Cox, D. P.; Kraushaar, W. L.; Sanders, W. T.

    1992-01-01

    This final report covers the period 1 January 1985 - 31 March 1992. It is divided into the following sections: the soft x-ray background; proportional counter and filter calibrations; sounding rocket flight preparations; new sounding rocket payload: x-ray calorimeter; and theoretical studies. Staff, publications, conference proceedings, invited talks, contributed talks, colloquia and seminars, public service lectures, and Ph. D. theses are listed.

  15. X-Ray Laser

    DTIC Science & Technology

    1991-01-31

    Reflection in Relativistic Electron Beam Channel Radiation Systems, IEEE Trans. on Plasma Science 16(5), 548 (1988). 3. M. Strauss, P. Amendt, N...Reduced Radiation Losses in a Channeled-Beam X-Ray Laser by Bragg Reflection Coupling, Phys. Rev. A 39(11), 5791 (1989). 6. M. Strauss and N. Rostoker... Radiation Guiding in Channeling Beam X-Ray Laser by Bragg Reflection Coupling, Phys. Rev. A 40(12), 7097 (1989). 91-00870111 llllltl

  16. Gamma ray camera

    DOEpatents

    Perez-Mendez, V.

    1997-01-21

    A gamma ray camera is disclosed for detecting rays emanating from a radiation source such as an isotope. The gamma ray camera includes a sensor array formed of a visible light crystal for converting incident gamma rays to a plurality of corresponding visible light photons, and a photosensor array responsive to the visible light photons in order to form an electronic image of the radiation therefrom. The photosensor array is adapted to record an integrated amount of charge proportional to the incident gamma rays closest to it, and includes a transparent metallic layer, photodiode consisting of a p-i-n structure formed on one side of the transparent metallic layer, and comprising an upper p-type layer, an intermediate layer and a lower n-type layer. In the preferred mode, the scintillator crystal is composed essentially of a cesium iodide (CsI) crystal preferably doped with a predetermined amount impurity, and the p-type upper intermediate layers and said n-type layer are essentially composed of hydrogenated amorphous silicon (a-Si:H). The gamma ray camera further includes a collimator interposed between the radiation source and the sensor array, and a readout circuit formed on one side of the photosensor array. 6 figs.

  17. Gamma ray camera

    DOEpatents

    Perez-Mendez, Victor

    1997-01-01

    A gamma ray camera for detecting rays emanating from a radiation source such as an isotope. The gamma ray camera includes a sensor array formed of a visible light crystal for converting incident gamma rays to a plurality of corresponding visible light photons, and a photosensor array responsive to the visible light photons in order to form an electronic image of the radiation therefrom. The photosensor array is adapted to record an integrated amount of charge proportional to the incident gamma rays closest to it, and includes a transparent metallic layer, photodiode consisting of a p-i-n structure formed on one side of the transparent metallic layer, and comprising an upper p-type layer, an intermediate layer and a lower n-type layer. In the preferred mode, the scintillator crystal is composed essentially of a cesium iodide (CsI) crystal preferably doped with a predetermined amount impurity, and the p-type upper intermediate layers and said n-type layer are essentially composed of hydrogenated amorphous silicon (a-Si:H). The gamma ray camera further includes a collimator interposed between the radiation source and the sensor array, and a readout circuit formed on one side of the photosensor array.

  18. Gamma Ray Astronomy

    NASA Technical Reports Server (NTRS)

    Wu, S. T.

    2000-01-01

    The project has progressed successfully during this period of performance. The highlights of the Gamma Ray Astronomy teams efforts are: (1) Support daily BATSE data operations, including receipt, archival and dissemination of data, quick-look science analysis, rapid gamma-ray burst and transient monitoring and response efforts, instrument state-of-health monitoring, and instrument commanding and configuration; (2) On-going scientific analysis, including production and maintenance of gamma-ray burst, pulsed source and occultation source catalogs, gamma-ray burst spectroscopy, studies of the properties of pulsars and black holes, and long-term monitoring of hard x-ray sources; (3) Maintenance and continuous improvement of BATSE instrument response and calibration data bases; (4) Investigation of the use of solid state detectors for eventual application and instrument to perform all sky monitoring of X-Ray and Gamma sources with high sensitivity; and (5) Support of BATSE outreach activities, including seminars, colloquia and World Wide Web pages. The highlights of this efforts can be summarized in the publications and presentation list.

  19. Development of variable-magnification X-ray Bragg optics.

    PubMed

    Hirano, Keiichi; Yamashita, Yoshiki; Takahashi, Yumiko; Sugiyama, Hiroshi

    2015-07-01

    A novel X-ray Bragg optics is proposed for variable-magnification of an X-ray beam. This X-ray Bragg optics is composed of two magnifiers in a crossed arrangement, and the magnification factor, M, is controlled through the azimuth angle of each magnifier. The basic properties of the X-ray optics such as the magnification factor, image transformation matrix and intrinsic acceptance angle are described based on the dynamical theory of X-ray diffraction. The feasibility of the variable-magnification X-ray Bragg optics was verified at the vertical-wiggler beamline BL-14B of the Photon Factory. For X-ray Bragg magnifiers, Si(220) crystals with an asymmetric angle of 14° were used. The magnification factor was calculated to be tunable between 0.1 and 10.0 at a wavelength of 0.112 nm. At various magnification factors (M ≥ 1.0), X-ray images of a nylon mesh were observed with an air-cooled X-ray CCD camera. Image deformation caused by the optics could be corrected by using a 2 × 2 transformation matrix and bilinear interpolation method. Not only absorption-contrast but also edge-contrast due to Fresnel diffraction was observed in the magnified images.

  20. Identity theory and personality theory: mutual relevance.

    PubMed

    Stryker, Sheldon

    2007-12-01

    Some personality psychologists have found a structural symbolic interactionist frame and identity theory relevant to their work. This frame and theory, developed in sociology, are first reviewed. Emphasized in the review are a multiple identity conception of self, identities as internalized expectations derived from roles embedded in organized networks of social interaction, and a view of social structures as facilitators in bringing people into networks or constraints in keeping them out, subsequently, attention turns to a discussion of the mutual relevance of structural symbolic interactionism/identity theory and personality theory, looking to extensions of the current literature on these topics.

  1. Generalized Causal Quantum Theories

    NASA Astrophysics Data System (ADS)

    Parmeggiani, Claudio

    2007-12-01

    We shall show that is always possible to construct causal Quantum Theories fully equivalent (as predictive tools) to acausal, standard Quantum Theory, relativistic or not relativistic; we re-obtain, as a particular case, the usual Quantum Bohmian Theory. Then we consider the measurement process, in causal theories, and we conclude that the state of affairs is not really improved, with respect to standard theories.

  2. Teaching Theory X and Theory Y in Organizational Communication

    ERIC Educational Resources Information Center

    Noland, Carey

    2014-01-01

    The purpose of the activity described here is to integrate McGregor's Theory X and Theory Y into a group application: design a syllabus that embodies either Theory X or Theory Y tenets. Students should be able to differentiate between Theory X and Theory Y, create a syllabus based on Theory X or Theory Y tenets, evaluate the different syllabi…

  3. Future Hard X-ray and Gamma-Ray Missions

    NASA Astrophysics Data System (ADS)

    Krawczynski, Henric; Physics of the Cosmos (PCOS) Gamma Ray Science Interest Group (GammaSIG) Team

    2017-01-01

    With four major NASA and ESA hard X-ray and gamma-ray missions in orbit (Swift, NuSTAR, INTEGRAL, and Fermi) hard X-ray and gamma-ray astronomy is making major contributions to our understanding of the cosmos. In this talk, I will summarize the current and upcoming activities of the Physics of the Cosmos Gamma Ray Science Interest Group and highlight a few of the future hard X-ray and gamma-ray mission discussed by the community. HK thanks NASA for the support through the awards NNX14AD19G and NNX16AC42G and for PCOS travel support.

  4. Pattern activation/recognition theory of mind

    PubMed Central

    du Castel, Bertrand

    2015-01-01

    In his 2012 book How to Create a Mind, Ray Kurzweil defines a “Pattern Recognition Theory of Mind” that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call “Pattern Activation/Recognition Theory of Mind.” While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation. PMID:26236228

  5. Pattern activation/recognition theory of mind.

    PubMed

    du Castel, Bertrand

    2015-01-01

    In his 2012 book How to Create a Mind, Ray Kurzweil defines a "Pattern Recognition Theory of Mind" that states that the brain uses millions of pattern recognizers, plus modules to check, organize, and augment them. In this article, I further the theory to go beyond pattern recognition and include also pattern activation, thus encompassing both sensory and motor functions. In addition, I treat checking, organizing, and augmentation as patterns of patterns instead of separate modules, therefore handling them the same as patterns in general. Henceforth I put forward a unified theory I call "Pattern Activation/Recognition Theory of Mind." While the original theory was based on hierarchical hidden Markov models, this evolution is based on their precursor: stochastic grammars. I demonstrate that a class of self-describing stochastic grammars allows for unifying pattern activation, recognition, organization, consistency checking, metaphor, and learning, into a single theory that expresses patterns throughout. I have implemented the model as a probabilistic programming language specialized in activation/recognition grammatical and neural operations. I use this prototype to compute and present diagrams for each stochastic grammar and corresponding neural circuit. I then discuss the theory as it relates to artificial network developments, common coding, neural reuse, and unity of mind, concluding by proposing potential paths to validation.

  6. The structure and content of the galaxy and galactic gamma rays

    NASA Technical Reports Server (NTRS)

    Fichtel, C. E. (Editor); Stecker, F. W. (Editor)

    1977-01-01

    Gamma radiation investigations by COS-B and SAS-2 satellite are reported. Data from CO surveys of the galaxy and the galactic distribution of pulsars are analyzed. Theories of galactic gamma ray emission are explored.

  7. Anisotropic ray trace

    NASA Astrophysics Data System (ADS)

    Lam, Wai Sze Tiffany

    Optical components made of anisotropic materials, such as crystal polarizers and crystal waveplates, are widely used in many complex optical system, such as display systems, microlithography, biomedical imaging and many other optical systems, and induce more complex aberrations than optical components made of isotropic materials. The goal of this dissertation is to accurately simulate the performance of optical systems with anisotropic materials using polarization ray trace. This work extends the polarization ray tracing calculus to incorporate ray tracing through anisotropic materials, including uniaxial, biaxial and optically active materials. The 3D polarization ray tracing calculus is an invaluable tool for analyzing polarization properties of an optical system. The 3x3 polarization ray tracing P matrix developed for anisotropic ray trace assists tracking the 3D polarization transformations along a ray path with series of surfaces in an optical system. To better represent the anisotropic light-matter interactions, the definition of the P matrix is generalized to incorporate not only the polarization change at a refraction/reflection interface, but also the induced optical phase accumulation as light propagates through the anisotropic medium. This enables realistic modeling of crystalline polarization elements, such as crystal waveplates and crystal polarizers. The wavefront and polarization aberrations of these anisotropic components are more complex than those of isotropic optical components and can be evaluated from the resultant P matrix for each eigen-wavefront as well as for the overall image. One incident ray refracting or reflecting into an anisotropic medium produces two eigenpolarizations or eigenmodes propagating in different directions. The associated ray parameters of these modes necessary for the anisotropic ray trace are described in Chapter 2. The algorithms to calculate the P matrix from these ray parameters are described in Chapter 3 for

  8. Novel Chalcogenide Materials for x ray and Gamma ray Detection

    DTIC Science & Technology

    2016-05-01

    REPORT OF PROJECT: Novel chalcogenide materials for x - ray and - ray detection HDTRA1-09-1-0044 Mercouri Kanatzidis , PI Northwestern University...investigated semiconductor for hard radiation detection. The μτ products for electrons however are lower than those of CZT, the leading material for X - ray ...Formation of native defects in the gamma- ray detector material, Cs2Hg6S7 Semiconductor devices detecting hard radiation such as x - rays and

  9. Generalizability Theory and Classical Test Theory

    ERIC Educational Resources Information Center

    Brennan, Robert L.

    2011-01-01

    Broadly conceived, reliability involves quantifying the consistencies and inconsistencies in observed scores. Generalizability theory, or G theory, is particularly well suited to addressing such matters in that it enables an investigator to quantify and distinguish the sources of inconsistencies in observed scores that arise, or could arise, over…

  10. Panoramic Dental X-Ray

    MedlinePlus

    ... Physician Resources Professions Site Index A-Z Panoramic Dental X-ray Panoramic dental x-ray uses a very small dose of ... x-ray , is a two-dimensional (2-D) dental x-ray examination that captures the entire mouth ...

  11. The gamma-ray observatory

    NASA Technical Reports Server (NTRS)

    1991-01-01

    An overview is given of the Gamma Ray Observatory (GRO) mission. Detection of gamma rays and gamma ray sources, operations using the Space Shuttle, and instruments aboard the GRO, including the Burst and Transient Source Experiment (BATSE), the Oriented Scintillation Spectrometer Experiment (OSSE), the Imaging Compton Telescope (COMPTEL), and the Energetic Gamma Ray Experiment Telescope (EGRET) are among the topics surveyed.

  12. History of Chandra X-Ray Observatory

    NASA Image and Video Library

    2004-09-24

    Astronomers have used an x-ray image to make the first detailed study of the behavior of high-energy particles around a fast moving pulsar. This image, from NASA's Chandra X-Ray Observatory (CXO), shows the shock wave created as a pulsar plows supersonically through interstellar space. These results will provide insight into theories for the production of powerful winds of matter and antimatter by pulsars. Chandra's image of the glowing cloud, known as the Mouse, shows a stubby bright column of high-energy particles, about four light years in length, swept back by the pulsar's interaction with interstellar gas. The intense source at the head of the X-ray column is the pulsar, estimated to be moving through space at about 1.3 million miles per hour. A cone-shaped cloud of radio-wave-emitting particles envelopes the x-ray column. The Mouse, a.k.a. G359.23-0.82, was discovered in 1987 by radio astronomers using the National Science Foundation's Very Large Array in New Mexico. G359.23-0.82 gets its name from its appearance in radio images that show a compact snout, a bulbous body, and a remarkable long, narrow, tail that extends for about 55 light years. NASA’s Marshall Space Flight Center in Huntsville, Alabama manages the Chandler program.

  13. A burst chasing x-ray polarimeter

    NASA Astrophysics Data System (ADS)

    Hill, Joanne E.; Barthelmy, Scott; Black, J. Kevin; Deines-Jones, Philip; Jahoda, Keith; Sakamoto, Takanori; Kaaret, Philip; McConnell, Mark L.; Bloser, Peter F.; Macri, John R.; Legere, Jason S.; Ryan, James M.; Smith, Billy R., Jr.; Zhang, Bing

    2007-09-01

    Gamma-ray bursts are one of the most powerful explosions in the universe and have been detected out to distances of almost 13 billion light years. The exact origin of these energetic explosions is still unknown but the resulting huge release of energy is thought to create a highly relativistic jet of material and a power-law distribution of electrons. There are several theories describing the origin of the prompt GRB emission that currently cannot be distinguished. Measurements of the linear polarization would provide unique and important constraints on the mechanisms thought to drive these powerful explosions. We present the design of a sensitive, and extremely versatile gamma-ray burst polarimeter. The instrument is a photoelectric polarimeter based on a time-projection chamber. The photoelectric time-projection technique combines high sensitivity with broad band-pass and is potentially the most powerful method between 2 and 100 keV where the photoelectric effect is the dominant interaction process. We present measurements of polarized and unpolarized X-rays obtained with a prototype detector and describe the two mission concepts; the Gamma-Ray Burst Polarimeter (GRBP) for the U.S. Naval Academy satellite MidSTAR-2, and the Low Energy Polarimeter (LEP) onboard POET, a broadband polarimetry concept for a small explorer mission.

  14. A Burst Chasing X-ray Polarimeter

    NASA Technical Reports Server (NTRS)

    Hill, Joanne E.; Barthelmy, Scott; Black, J. kevin; Deines-Jones, Philip; Jahoda, Keith; Sakamoto, Takanori; Kaaret, Philip; McConnell, Mark L.; Bloser, Peter F.; Macri, John R.; hide

    2007-01-01

    Gamma-ray bursts are one of the most powerful explosions in the universe and have been detected out to distances of almost 13 billion light years. The exact origin of these energetic explosions is still unknown but the resulting huge release of energy is thought to create a highly relativistic jet of material and a power-law distribution of electrons. There are several theories describing the origin of the prompt GRB emission that currently cannot be distinguished. Measurements of the linear polarization would provide unique and important constraints on the mechanisms thought to drive these powerful explosions. We present the design of a sensitive, and extremely versatile gamma-ray burst polarimeter. The instrument is a photoelectric polarimeter based on a time-projection chamber. The photoelectric time-projection technique combines high sensitivity with broad band-pass and is potentially the most powerful method between 2 and 100 keV where the photoelectric effect 1s the dominant interaction process We present measurements of polarized and unpolarized X-rays obtained with a prototype detector and describe the two mission concepts, the Gamma-Ray Burst Polarimeter (GRBP) for thc U S Naval Academy satellite MidSTAR-2, and thc Low Energy Polarimeter (LEP) onboard POET, a broadband polarimetry concept for a small explorer mission.

  15. Physics of Gamma Ray Burst Sources

    NASA Technical Reports Server (NTRS)

    Meszaros, Peter

    2004-01-01

    During this grant period, the physics of gamma-ray bursts was investigated. A number of new results have emerged. The importance of pair formation in high compactness burst spectra may help explain x-ray flashes; a universal jet shape is a likely explanation for the distribution of jet break times; gravitational waves may be copiously produced both in short bursts from compact mergers and in long bursts arising from collapsars; x-ray iron lines are likely to be due to interaction with the stellar atmosphere of the progenitor; prompt optical flashes from reverse shocks will give diagnostics on the Lorentz factor and the environment; GeV and TeV emission from bursts may be expected in the external shock; etc. The group working with the PI included postdocs Dr. Bing Zhang (now assistant professor at University of Nevada); Dr. Shiho Kobayashi; graduate student Lijun Gou; collaborators Drs. Tim Kallman and Martin Rees. Meszaros shared with Rees and Dr. Bohan Paczynsky the AAS Rossi Prize in 2000 for their work on the theory of gamma ray bursts. The refereed publications and conference proceedings resulting from this research are summarized below. The PI gave a number of invited talks at major conferences, also listed.

  16. X-ray Novae and Related Systems

    NASA Technical Reports Server (NTRS)

    Wheeler, J. Craig; Kim, Soonwook; Mineshige, Shin

    1992-01-01

    Accretion disk thermal instability models have been successful in accounting for the basic observations of dwarf novae and the steady behavior of nova-like systems. Models for the dwarf-nova like variability of the old nova and intermediate polar GK Per give good agreement with the burst amplitude, profile and recurrence time in the optical and UV. A month-long 'precursor plateau' in the UV is predicted for the expected 1992 outburst prior to the rise to maximum in the optical and UV. The models for the time scales of the outbursts and corresponding UV spectra at maximum are consistent with the inner edge of the accretion disk being essentially constant between quiescence and outburst and a factor of four larger than the co-rotation radius. These conclusions represent a challenge to the standard theory of magnetic accretion. Disk instability models have also given a good representation of the soft X-ray and optical outbursts of the X-ray novae A0620-00 and GS2000+25. Formation of coronae above the disk, heated by magneto-acoustic flux from the disk, may account for the temporal and spectral properties of the hard X-ray and gamma ray emission of related sources such as Cyg X-1, GS 2023+33 (V404 Cyg), IE 1740.7-2942 (the 'Galactic Center' Einstein Source), and GS 1124-683 (Nova Muscae).

  17. Solar gamma rays. [in solar flares

    NASA Technical Reports Server (NTRS)

    Ramaty, R.; Kozlovsky, B.; Lingenfelter, R. E.

    1974-01-01

    The theory of gamma ray production in solar flares is treated in detail. Both lines and continuum are produced. Results show that the strongest line predicted at 2.225 MeV with a width of less than 100 eV and detected at 2.24 + or - 2.02 MeV, is due to neutron capture by protons in the photosphere. Its intensity is dependent on the photospheric He-3 abundance. The neutrons are produced in nuclear reactions of flare accelerated particles which also produce positrons and prompt nuclear deexcitation lines. The strongest prompt lines are at 4.43 MeV from c-12 and at approximately 6.2 from 0-16 and N-15. The gamma ray continuum, produced by electron bremsstrahlung, allows the determination of the spectrum and number of accelerated electrons in the MeV region. From the comparison of the line and continuum intensities a proton-to-electron ratio of about 10 to 100 at the same energy for the 1972, August 4 flare. For the same flare the protons above 2.5 MeV which are responsible for the gamma ray emission produce a few percent of the heat generated by the electrons which make the hard X rays above 20 keV.

  18. Two-photon x-ray diffraction

    SciTech Connect

    Stohr, J.

    The interference pattern of a circular photon source has long been used to define the optical diffraction limit. Here we show the breakdown of conventional x-ray diffraction theory for the fundamental case of a “source”, consisting of a back-illuminated thin film in a circular aperture. When the conventional spontaneous x-ray scattering by atoms in the film is replaced at high incident intensity by stimulated resonant scattering, the film becomes the source of cloned photon twins and the diffraction pattern becomes self-focused beyond the diffraction limit. Furthermore, the case of cloned photon pairs is compared to and distinguished from entangled photonmore » pairs or biphotons.« less

  19. Two-photon x-ray diffraction

    DOE PAGES

    Stohr, J.

    2017-01-11

    The interference pattern of a circular photon source has long been used to define the optical diffraction limit. Here we show the breakdown of conventional x-ray diffraction theory for the fundamental case of a “source”, consisting of a back-illuminated thin film in a circular aperture. When the conventional spontaneous x-ray scattering by atoms in the film is replaced at high incident intensity by stimulated resonant scattering, the film becomes the source of cloned photon twins and the diffraction pattern becomes self-focused beyond the diffraction limit. Furthermore, the case of cloned photon pairs is compared to and distinguished from entangled photonmore » pairs or biphotons.« less

  20. Cosmic ray topography

    NASA Astrophysics Data System (ADS)

    Bressler, Matthew; Goodwin, Lydia; Kryemadhi, Abaz

    2017-11-01

    Cosmic ray muons are produced when high energy particles interact with nuclei in Earth's atmosphere. Muons make up the majority of charged particles that reach sea level and are the only particles (apart from neutrinos) that can penetrate to significant depths underground. The muon flux underground decreases approximately exponentially as a function of depth. We use a cosmic ray detector developed by the QuarkNet Program at Fermi National Laboratory to map the topography of the mountain above an abandoned Pennsylvania Turnpike tunnel by analyzing muon flux at different rock overburdens. Cosmic ray muons have been used in this capacity before to search for hidden chambers in pyramids and for mapping volcanoes. This study provides a unique field experience to learn about particle physics and particle detectors, which could be of interest to students and teachers in physics.

  1. Gamma ray pulsars

    NASA Technical Reports Server (NTRS)

    Oegelman, H.; Ayasli, S.; Hacinliyan, A.

    1976-01-01

    Recent data from the high energy gamma ray experiment have revealed the existence of four pulsars emitting photons above 35 MeV. An attempt is made to explain the gamma ray emission from these pulsars in terms of an electron-photon cascade that develops in the magnetosphere of the pulsar. Although there is very little material above the surface of the pulsar, the very intense magnetic fields correspond to many radiation lengths which cause electrons to emit photons via magnetic bremsstrahlung and these photons to pair produce. The cascade develops until the mean photon energy drops below the pair production threshold which happens to be in the gamma ray range; at this stage the photons break out from the source.

  2. X-Ray Data Booklet

    Science.gov Websites

    X-RAY DATA BOOKLET Center for X-ray Optics and Advanced Light Source Lawrence Berkeley National Laboratory Introduction X-Ray Properties of Elements Electron Binding Energies X-Ray Energy Emission Energies Table of X-Ray Properties Synchrotron Radiation Characteristics of Synchrotron Radiation History of X

  3. X-ray beam finder

    DOEpatents

    Gilbert, H.W.

    1983-06-16

    An X-ray beam finder for locating a focal spot of an X-ray tube includes a mass of X-ray opaque material having first and second axially-aligned, parallel-opposed faces connected by a plurality of substantially identical parallel holes perpendicular to the faces and a film holder for holding X-ray sensitive film tightly against one face while the other face is placed in contact with the window of an X-ray head.

  4. X-ray astronomical spectroscopy

    NASA Technical Reports Server (NTRS)

    Holt, Stephen S.

    1987-01-01

    The contributions of the Goddard group to the history of X-ray astronomy are numerous and varied. One role that the group has continued to play involves the pursuit of techniques for the measurement and interpretation of the X-ray spectra of cosmic sources. The latest development is the selection of the X-ray microcalorimeter for the Advanced X-ray Astrophysics Facility (AXAF) study payload. This technology is likely to revolutionize the study of cosmic X-ray spectra.

  5. Rigour and grounded theory.

    PubMed

    Cooney, Adeline

    2011-01-01

    This paper explores ways to enhance and demonstrate rigour in a grounded theory study. Grounded theory is sometimes criticised for a lack of rigour. Beck (1993) identified credibility, auditability and fittingness as the main standards of rigour for qualitative research methods. These criteria were evaluated for applicability to a Straussian grounded theory study and expanded or refocused where necessary. The author uses a Straussian grounded theory study (Cooney, In press) to examine how the revised criteria can be applied when conducting a grounded theory study. Strauss and Corbin (1998b) criteria for judging the adequacy of a grounded theory were examined in the context of the wider literature examining rigour in qualitative research studies in general and grounded theory studies in particular. A literature search for 'rigour' and 'grounded theory' was carried out to support this analysis. Criteria are suggested for enhancing and demonstrating the rigour of a Straussian grounded theory study. These include: cross-checking emerging concepts against participants' meanings, asking experts if the theory 'fit' their experiences, and recording detailed memos outlining all analytical and sampling decisions. IMPLICATIONS FOR RESEARCH PRACTICE: The criteria identified have been expressed as questions to enable novice researchers to audit the extent to which they are demonstrating rigour when writing up their studies. However, it should not be forgotten that rigour is built into the grounded theory method through the inductive-deductive cycle of theory generation. Care in applying the grounded theory methodology correctly is the single most important factor in ensuring rigour.

  6. Cosmic ray strangelets

    NASA Astrophysics Data System (ADS)

    Madsen, Jes

    2005-06-01

    Searching for strangelets in cosmic rays may be the best way to test the possible stability of strange quark matter. I review calculations of the astrophysical strangelet flux in the GV TV rigidity range, which will be investigated from the Alpha Magnetic Spectrometer (AMS-02) on the International Space Station, and discuss the merits of strangelets as ultra-high energy cosmic rays at EeV ZeV energies, beyond the Greisen Zatsepin Kuzmin cutoff. I also address some 'counter-arguments' sometimes raised against the possibility of stable strangelets. It will be argued that stability of strange quark matter remains a viable possibility, which must be tested by experiments.

  7. X-ray Reflection

    NASA Astrophysics Data System (ADS)

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

    2010-12-01

    Material irradiated by X-rays produces backscattered radiation which is commonly known as the Reflection Spectrum. It consists of a structured continuum, due at high energies to the competition between photoelectric absorption and electron scattering enhanced at low energies by emission from the material itself, together with a complex line spectrum. We briefly review the history of X-ray reflection in astronomy and discuss various methods for computing the reflection spectrum from cold and ionized gas, illustrated with results from our own work reflionx. We discuss how the reflection spectrum can be used to obtain the geometry of the accretion flow, particularly the inner regions around black holes and neutron stars.

  8. Gamma Ray Bursts

    NASA Technical Reports Server (NTRS)

    Gehrels, Neil; Meszaros, Peter

    2012-01-01

    Gamma-ray bursts (GRBs) are bright flashes of gamma-rays coming from the cosmos. They occur roughly once per day ,last typically lOs of seconds and are the most luminous events in the universe. More than three decades after their discovery, and after pioneering advances from space and ground experiments, they still remain mysterious. The launch of the Swift and Fermi satellites in 2004 and 2008 brought in a trove of qualitatively new data. In this review we survey the interplay between these recent observations and the theoretical models of the prompt GRB emission and the subsequent afterglows.

  9. X-ray and gamma ray astronomy detectors

    NASA Technical Reports Server (NTRS)

    Decher, Rudolf; Ramsey, Brian D.; Austin, Robert

    1994-01-01

    X-ray and gamma ray astronomy was made possible by the advent of space flight. Discovery and early observations of celestial x-rays and gamma rays, dating back almost 40 years, were first done with high altitude rockets, followed by Earth-orbiting satellites> once it became possible to carry detectors above the Earth's atmosphere, a new view of the universe in the high-energy part of the electromagnetic spectrum evolved. Many of the detector concepts used for x-ray and gamma ray astronomy were derived from radiation measuring instruments used in atomic physics, nuclear physics, and other fields. However, these instruments, when used in x-ray and gamma ray astronomy, have to meet unique and demanding requirements related to their operation in space and the need to detect and measure extremely weak radiation fluxes from celestial x-ray and gamma ray sources. Their design for x-ray and gamma ray astronomy has, therefore, become a rather specialized and rapidly advancing field in which improved sensitivity, higher energy and spatial resolution, wider spectral coverage, and enhanced imaging capabilities are all sought. This text is intended as an introduction to x-ray and gamma ray astronomy instruments. It provides an overview of detector design and technology and is aimed at scientists, engineers, and technical personnel and managers associated with this field. The discussion is limited to basic principles and design concepts and provides examples of applications in past, present, and future space flight missions.

  10. Stable laws and cosmic ray physics

    NASA Astrophysics Data System (ADS)

    Genolini, Y.; Salati, P.; Serpico, P. D.; Taillet, R.

    2017-04-01

    Context. In the new "precision era" for cosmic ray astrophysics, scientists making theoretical predictions cannot content themselves with average trends, but need to correctly take into account intrinsic uncertainties. The space-time discreteness of the cosmic ray sources, together with a substantial ignorance of their precise epochs and locations (with the possible exception of the most recent and close ones) play an important role in this sense. Aims: We elaborate a statistical theory to deal with this problem, relating the composite probability P(Ψ) to obtain a flux Ψ at the Earth and the single-source probability p(ψ) to contribute with a flux ψ. The main difficulty arises from the fact that p(ψ) is a "heavy tail" distribution, characterized by power-law or broken power-law behavior up to very large fluxes, for which the central limit theorem does not hold, and leading to distributions different from Gaussian. The functional form of the distribution for the aggregated flux is nonetheless unchanged by its own convolution, that is, it belongs to the so-called stable laws class. Methods: We analytically discuss the regime of validity of the stable laws associated with the distributions arising in cosmic ray astrophysics, as well as the limitations to the treatment imposed by causal considerations and partial source catalog knowledge. We validate our results with extensive Monte Carlo simulations, for different regimes of propagation parameters and energies. Results: We find that relatively simple recipes provide a satisfactory description of the probability P(Ψ). We also find that a naive Gaussian fit to simulation results would underestimate the probability of very large fluxes, that is, several times above the average, while overestimating the probability of relatively milder excursions. At large energies, large flux fluctuations are prevented by causal considerations, while at low energies, a partial knowledge of the recent and nearby population of

  11. Search For Cosmic-Ray-Induced Gamma-Ray Emission In Galaxy Clusters

    DOE PAGES

    Ackermann, M.

    2014-04-30

    Current theories predict relativistic hadronic particle populations in clusters of galaxies in addition to the already observed relativistic leptons. In these scenarios hadronic interactions give rise to neutral pions which decay into rays that are potentially observable with the Large Area Telescope (LAT) on board the Fermi space telescope. We present a joint likelihood analysis searching for spatially extended γ-ray emission at the locations of 50 galaxy clusters in 4 years of Fermi-LAT data under the assumption of the universal cosmic-ray model proposed by Pinzke & Pfrommer (2010). We find an excess at a significance of 2.7 σ which uponmore » closer inspection is however correlated to individual excess emission towards three galaxy clusters: Abell 400, Abell 1367 and Abell 3112. We discuss these cases in detail and conservatively attribute the emission to unmodeled background (for example, radio galaxies within the clusters). Through the combined analysis of 50 clusters we exclude hadronic injection efficiencies in simple hadronic models above 21% and establish limits on the cosmic-ray to thermal pressure ratio within the virial radius, R200, to be below 1.2-1.4% depending on the morphological classification. In addition we derive new limits on the γ-ray flux from individual clusters in our sample.« less

  12. Theories of Career Development. A Comparison of the Theories.

    ERIC Educational Resources Information Center

    Osipow, Samuel H.

    These seven theories of career development are examined in previous chapters: (1) Roe's personality theory, (2) Holland's career typology theory, (3) the Ginzberg, Ginsburg, Axelrod, and Herma Theory, (4) psychoanalytic conceptions, (5) Super's developmental self-concept theory, (6) other personality theories, and (7) social systems theories.…

  13. Boundary layers in cataclysmic variables - The HEAO 1 X-ray constraints

    NASA Technical Reports Server (NTRS)

    Jensen, K. A.

    1984-01-01

    The predictions of the boundary layer model for the X-ray emission from novae are summarized. A discrepancy between observations and theory in the X-ray observations is found. Constraints on the nature of the boundary layers in novae, based on the lack of detections of novae in the HEAO-1 soft X-ray survey are provided. Temperature and column densities for optically thick boundary layers in novae are estimated. Previously announced in STAR as N84-13046

  14. Boundary layers in cataclysmic variables: The HEAO-1 X-ray constraints

    NASA Technical Reports Server (NTRS)

    Jensen, K. A.

    1983-01-01

    The predictions of the boundary layer model for the X-ray emission from novae are summarized. A discrepancy between observations and theory in the X-ray observations is found. Constraints on the nature of the boundary layers in novae, based on the lack of detections of novae in the HEAO-1 soft X-ray survey are provided. Temperature and column densities for optically thick boundary layers in novae are estimated.

  15. Multiscale System Theory

    DTIC Science & Technology

    1990-02-21

    LIDS-P-1953 Multiscale System Theory Albert Benveniste IRISA-INRIA, Campus de Beaulieu 35042 RENNES CEDEX, FRANCE Ramine Nikoukhah INRIA...TITLE AND SUBTITLE Multiscale System Theory 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e...the development of a corresponding system theory and a theory of stochastic processes and their estimation. The research presented in this and several

  16. From aether impulse to QED: Sommerfeld and the Bremsstrahlen theory

    NASA Astrophysics Data System (ADS)

    Eckert, Michael

    2015-08-01

    The radiation that is due to the braking of charged particles has been in the focus of theoretical physics since the discovery of X-rays by the end of the 19th century. The impact of cathode rays in the anti-cathode of an X-ray tube that resulted in the production of X-rays led to the view that X-rays are aether impulses spreading from the site of the impact. In 1909, Arnold Sommerfeld calculated from Maxwell's equations the angular distribution of electromagnetic radiation due to the braking of electrons. He thereby coined the notion of "Bremsstrahlen." In 1923, Hendrik A. Kramers provided a quantum theoretical explanation of this process by means of Bohr's correspondence principle. With the advent of quantum mechanics the theory of bremsstrahlung became a target of opportunity for theorists like Yoshikatsu Sugiura, Robert Oppenheimer, and-again-Sommerfeld, who presented in 1931 a comprehensive treatise on this subject. Throughout the 1930s, Sommerfeld's disciples in Munich and elsewhere extended and improved the bremsstrahlen theory. Hans Bethe and Walter Heitler, in particular, in 1934 presented a theory that was later regarded as "the most important achievement of QED in the 1930s" (Freeman Dyson). From a historical perspective the bremsstrahlen problem may be regarded as a probe for the evolution of theories in response to revolutionary changes in the underlying principles.

  17. Theory of active galactic nuclei

    NASA Technical Reports Server (NTRS)

    Shields, G. A.

    1986-01-01

    The involvement of accretion disks around supermassive black holes in the theory of active galactic nuclei (AGN) is discussed. The physics of thin and thick accretion disks is discussed and the partition between thermal and nonthermal energy production in supermassive disks is seen as uncertain. The thermal limit cycle may operate in supermassive disks (Shields, 1985), with accumulation of gas in the disk for periods of 10 to the 4th to 10 to the 7th years, punctuated by briefer outbursts during which the mass is rapidly transferred to smaller radii. An extended X-ray source in AGN is consistent with observations (Tennant and Mushotsky, 1983), and a large wind mass loss rate exceeding the central accretion rate means that only a fraction of the mass entering the disk will reach the central object; the rest being lost to the wind. Controversy in the relationship between the broad lines and the disk is also discussed.

  18. Implications of supernova remnant origin model of galactic cosmic rays on gamma rays from young supernova remnants

    NASA Astrophysics Data System (ADS)

    Banik, Prabir; Bhadra, Arunava

    2017-06-01

    It is widely believed that Galactic cosmic rays are originated in supernova remnants (SNRs), where they are accelerated by a diffusive shock acceleration (DSA) process in supernova blast waves driven by expanding SNRs. In recent theoretical developments of the DSA theory in SNRs, protons are expected to accelerate in SNRs at least up to the knee energy. If SNRs are the true generators of cosmic rays, they should accelerate not only protons but also heavier nuclei with the right proportions, and the maximum energy of the heavier nuclei should be the atomic number (Z ) times the mass of the proton. In this work, we investigate the implications of the acceleration of heavier nuclei in SNRs on energetic gamma rays produced in the hadronic interaction of cosmic rays with ambient matter. Our findings suggest that the energy conversion efficiency has to be nearly double for the mixed cosmic ray composition compared to that of pure protons to explain observations. In addition, the gamma-ray flux above a few tens of TeV would be significantly higher if cosmic ray particles could attain energies Z times the knee energy in lieu of 200 TeV, as suggested earlier for nonamplified magnetic fields. The two stated maximum energy paradigms will be discriminated in the future by upcoming gamma-ray experiments like the Cherenkov telescope array (CTA).

  19. Quantum Electrodynamics: Theory

    SciTech Connect

    Lincoln, Don

    The Standard Model of particle physics is composed of several theories that are added together. The most precise component theory is the theory of quantum electrodynamics or QED. In this video, Fermilab’s Dr. Don Lincoln explains how theoretical QED calculations can be done. This video links to other videos, giving the viewer a deep understanding of the process.

  20. Constructor theory of probability

    PubMed Central

    2016-01-01

    Unitary quantum theory, having no Born Rule, is non-probabilistic. Hence the notorious problem of reconciling it with the unpredictability and appearance of stochasticity in quantum measurements. Generalizing and improving upon the so-called ‘decision-theoretic approach’, I shall recast that problem in the recently proposed constructor theory of information—where quantum theory is represented as one of a class of superinformation theories, which are local, non-probabilistic theories conforming to certain constructor-theoretic conditions. I prove that the unpredictability of measurement outcomes (to which constructor theory gives an exact meaning) necessarily arises in superinformation theories. Then I explain how the appearance of stochasticity in (finitely many) repeated measurements can arise under superinformation theories. And I establish sufficient conditions for a superinformation theory to inform decisions (made under it) as if it were probabilistic, via a Deutsch–Wallace-type argument—thus defining a class of decision-supporting superinformation theories. This broadens the domain of applicability of that argument to cover constructor-theory compliant theories. In addition, in this version some of the argument's assumptions, previously construed as merely decision-theoretic, follow from physical properties expressed by constructor-theoretic principles. PMID:27616914

  1. Frankl's Theory and Therapy.

    ERIC Educational Resources Information Center

    Missinne, Leo E.; Wilcox, Victoria

    This paper discusses the life, theories, and therapeutic techniques of psychotherapist, Viktor E. Frankl. A brief biography of Frankl is included discussing the relationship of his early experiences as a physician to his theory of personality. Frankl's theory focusing on man's need for meaning and emphasizing the spiritual dimension in each human…

  2. Quantum Electrodynamics: Theory

    ScienceCinema

    Lincoln, Don

    2018-01-16

    The Standard Model of particle physics is composed of several theories that are added together. The most precise component theory is the theory of quantum electrodynamics or QED. In this video, Fermilab’s Dr. Don Lincoln explains how theoretical QED calculations can be done. This video links to other videos, giving the viewer a deep understanding of the process.

  3. Modern Theories of Language.

    ERIC Educational Resources Information Center

    Davis, Philip W.

    This volume explores objectively the essential characteristic of nine twentieth-century linguistic theories with the theoretical variant for discussion based on one closely representative of work within a given approach or usually associated with the name of the theory. First, the theory of Ferdinand de Saussure is discussed based on his book,…

  4. Activity Theory and Ontology

    ERIC Educational Resources Information Center

    Peim, Nick

    2009-01-01

    This paper seeks to re-examine Yrio Engestrom's activity theory as a technology of knowledge designed to enable positive transformations of specific practices. The paper focuses on a key paper where Engestrom defines the nature and present state of activity theory. Beginning with a brief account of the relations between activity theory and…

  5. Cognitive Theories of Autism

    ERIC Educational Resources Information Center

    Rajendran, Gnanathusharan; Mitchell, Peter

    2007-01-01

    This article considers three theories of autism: The Theory of Mind Deficit, Executive Dysfunction and the Weak Central Coherence accounts. It outlines each along with studies relevant to their emergence, their expansion, their limitations and their possible integration. Furthermore, consideration is given to any implication from the theories in…

  6. Rays of Creusa

    NASA Image and Video Library

    2017-02-20

    When viewed from a distance with the sun directly behind NASA Cassini, the larger, brighter craters really stand out on moons like Dione. Among these larger craters, some leave bright ray patterns across the moon. The rayed crater seen here on Dione (698 miles, or 1,123 kilometers across) is named Creusa. The rays are brighter material blasted out by the impact that formed the crater. Scientists can use the patterns of ejecta (like these rays), to help determine the order of geological events on a moon's surface by examining which features lie on top of other features. This view looks toward the Saturn-facing side of Dione. North on Dione is up and rotated 31 degrees to the right. The image was taken with the Cassini spacecraft narrow-angle camera on Nov. 26, 2016 using a spectral filter which preferentially admits wavelengths of near-infrared light centered at 727 nanometers. The view was obtained at a distance of approximately 350,000 miles (560,000 kilometers) from Dione. Image scale is 1.8 miles (3 kilometers) per pixel. http://photojournal.jpl.nasa.gov/catalog/PIA20521

  7. Other Cosmic Ray Links

    Science.gov Websites

    curriculum for its course Physics In and Through Cosmology. The Distributed Observatory aims to become the world's largest cosmic ray telescope, using the distributed sensing and computing power of the world's cell phones. Modeled after the distributed computing efforts of SETI@Home and Folding@Home, the

  8. T-ray tomography.

    PubMed

    Mittleman, D M; Hunsche, S; Boivin, L; Nuss, M C

    1997-06-15

    We demonstrate tomographic T-ray imaging, using the timing information present in terahertz (THz) pulses in a reflection geometry. THz pulses are reflected from refractive-index discontinuities inside an object, and the time delays of these pulses are used to determine the positions of the discontinuities along the propagation direction. In this fashion a tomographic image can be constructed.

  9. Learning with "Armadillo Ray"

    ERIC Educational Resources Information Center

    Hubbard, Kathy; Terrell, Chelsea

    2009-01-01

    "Armadillo Ray," by John Beifuss, is the tale of a young, curious armadillo who wants to know what the moon is. He is joined in his quest by snakes, prairie dogs, sage grouse, and owls. The beauty of the book is its simplicity, illustrations and landscapes, and its potential links to reading, geography, science, and mathematics. In this…

  10. Gamma rays from Centaurus A

    SciTech Connect

    Gupta, Nayantara, E-mail: nayan@phy.iitb.ac.in

    2008-06-15

    Centaurus A, the cosmic ray accelerator a few Mpc away from us, is possibly one of the nearest sources of extremely high energy cosmic rays. We investigate whether the gamma ray data currently available from Centaurus A in the GeV-TeV energy band can be explained with only proton-proton interactions. We show that for a single power law proton spectrum, mechanisms of {gamma}-ray production other than proton-proton interactions are needed inside this radio-galaxy to explain the gamma ray flux observed by EGRET, upper limits from HESS/CANGAROO-III and the correlated extremely energetic cosmic ray events observed by the Pierre Auger experiment. Inmore » future, with better {gamma}-ray data, and simultaneous observation with {gamma}-ray and cosmic ray detectors, it will be possible to carry out such studies on different sources in more detail.« less

  11. Free field theory as a string theory?

    NASA Astrophysics Data System (ADS)

    Gopakumar, Rajesh

    2004-11-01

    An approach to systematically implement open-closed string duality for free large N gauge theories is summarised. We show how the relevant closed string moduli space emerges from a reorganisation of the Feynman diagrams contributing to free field correlators. We also indicate why the resulting integrand on moduli space has the right features to be that of a string theory on AdS. To cite this article: R. Gopakumar, C. R. Physique 5 (2004).

  12. Theories of autism.

    PubMed

    Levy, Florence

    2007-11-01

    The purpose of the present paper was to review psychological theories of autism, and to integrate these theories with neurobiological findings. Cognitive, theory of mind, language and coherence theories were identified, and briefly reviewed. Psychological theories were found not to account for the rigid/repetitive behaviours universally described in autistic subjects, and underlying neurobiological systems were identified. When the developing brain encounters constrained connectivity, it evolves an abnormal organization, the features of which may be best explained by a developmental failure of neural connectivity, where high local connectivity develops in tandem with low long-range connectivity, resulting in constricted repetitive behaviours.

  13. Variational Transition State Theory

    SciTech Connect

    Truhlar, Donald G.

    2016-09-29

    This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.

  14. Nanophotonic light-trapping theory for solar cells

    NASA Astrophysics Data System (ADS)

    Yu, Zongfu; Raman, Aaswath; Fan, Shanhui

    2011-11-01

    Conventional light-trapping theory, based on a ray-optics approach, was developed for standard thick photovoltaic cells. The classical theory established an upper limit for possible absorption enhancement in this context and provided a design strategy for reaching this limit. This theory has become the foundation for light management in bulk silicon PV cells, and has had enormous influence on the optical design of solar cells in general. This theory, however, is not applicable in the nanophotonic regime. Here we develop a statistical temporal coupled-mode theory of light trapping based on a rigorous electromagnetic approach. Our theory reveals that the standard limit can be substantially surpassed when optical modes in the active layer are confined to deep-subwavelength scale, opening new avenues for highly efficient next-generation solar cells.

  15. Five-dimensional fermionic Chern-Simons theory

    NASA Astrophysics Data System (ADS)

    Bak, Dongsu; Gustavsson, Andreas

    2018-02-01

    We study 5d fermionic CS theory with a fermionic 2-form gauge potential. This theory can be obtained from 5d maximally supersymmetric YM theory by performing the maximal topological twist. We put the theory on a five-manifold and compute the partition function. We find that it is a topological quantity, which involves the Ray-Singer torsion of the five-manifold. For abelian gauge group we consider the uplift to the 6d theory and find a mismatch between the 5d partition function and the 6d index, due to the nontrivial dimensional reduction of a selfdual two-form gauge field on a circle. We also discuss an application of the 5d theory to generalized knots made of 2d sheets embedded in 5d.

  16. Solar X-Ray and Gamma-Ray Imaging Spectroscopy

    NASA Astrophysics Data System (ADS)

    Dennis, B. R.; Christe, S. D.; Shih, A. Y.; Holman, G. D.; Emslie, A. G.; Caspi, A.

    2018-02-01

    X-ray and gamma-ray Sun observations from a lunar-based observatory would provide unique information on solar atmosphere thermal and nonthermal processes. EUV and energetic neutral atom imaging spectroscopy would augment the scientific value.

  17. X-ray filter for x-ray powder diffraction

    SciTech Connect

    Sinsheimer, John Jay; Conley, Raymond P.; Bouet, Nathalie C. D.

    Technologies are described for apparatus, methods and systems effective for filtering. The filters may comprise a first plate. The first plate may include an x-ray absorbing material and walls defining first slits. The first slits may include arc shaped openings through the first plate. The walls of the first plate may be configured to absorb at least some of first x-rays when the first x-rays are incident on the x-ray absorbing material, and to output second x-rays. The filters may comprise a second plate spaced from the first plate. The second plate may include the x-ray absorbing material and wallsmore » defining second slits. The second slits may include arc shaped openings through the second plate. The walls of the second plate may be configured to absorb at least some of second x-rays and to output third x-rays.« less

  18. An extended superhot solar flare X-ray source

    NASA Technical Reports Server (NTRS)

    Hudson, H. S.; Ohki, K. I.; Tsuneta, S.

    1985-01-01

    A superhot hard X-ray source in a solar flare occulted by the solar limb was identified. Its hard X-ray image was found to show great horizontal extent but little vertical extent. An H alpha brightening at the same limb position about an hour later suggests a multi-component loop prominence system, so that it appears that a superhot source can evolve in the same manner as a normal solar soft X-ray source. The assignment of plausiable values to physical parameters in the source suggests (from the simplest form of classical thermal-conduction theory) that either new physics will be required to suppress conduction, or else that gradual energy release well after the impulsive phase of the flare must occur. In this respect too, the superhot source appears to resemble ordinary soft X-ray sources, except of course that its temperature is higher.

  19. Gamma-ray flares from the Crab Nebula.

    PubMed

    Abdo, A A; Ackermann, M; Ajello, M; Allafort, A; Baldini, L; Ballet, J; Barbiellini, G; Bastieri, D; Bechtol, K; Bellazzini, R; Berenji, B; Blandford, R D; Bloom, E D; Bonamente, E; Borgland, A W; Bouvier, A; Brandt, T J; Bregeon, J; Brez, A; Brigida, M; Bruel, P; Buehler, R; Buson, S; Caliandro, G A; Cameron, R A; Cannon, A; Caraveo, P A; Casandjian, J M; Çelik, Ö; Charles, E; Chekhtman, A; Cheung, C C; Chiang, J; Ciprini, S; Claus, R; Cohen-Tanugi, J; Costamante, L; Cutini, S; D'Ammando, F; Dermer, C D; de Angelis, A; de Luca, A; de Palma, F; Digel, S W; do Couto e Silva, E; Drell, P S; Drlica-Wagner, A; Dubois, R; Dumora, D; Favuzzi, C; Fegan, S J; Ferrara, E C; Focke, W B; Fortin, P; Frailis, M; Fukazawa, Y; Funk, S; Fusco, P; Gargano, F; Gasparrini, D; Gehrels, N; Germani, S; Giglietto, N; Giordano, F; Giroletti, M; Glanzman, T; Godfrey, G; Grenier, I A; Grondin, M-H; Grove, J E; Guiriec, S; Hadasch, D; Hanabata, Y; Harding, A K; Hayashi, K; Hayashida, M; Hays, E; Horan, D; Itoh, R; Jóhannesson, G; Johnson, A S; Johnson, T J; Khangulyan, D; Kamae, T; Katagiri, H; Kataoka, J; Kerr, M; Knödlseder, J; Kuss, M; Lande, J; Latronico, L; Lee, S-H; Lemoine-Goumard, M; Longo, F; Loparco, F; Lubrano, P; Madejski, G M; Makeev, A; Marelli, M; Mazziotta, M N; McEnery, J E; Michelson, P F; Mitthumsiri, W; Mizuno, T; Moiseev, A A; Monte, C; Monzani, M E; Morselli, A; Moskalenko, I V; Murgia, S; Nakamori, T; Naumann-Godo, M; Nolan, P L; Norris, J P; Nuss, E; Ohsugi, T; Okumura, A; Omodei, N; Ormes, J F; Ozaki, M; Paneque, D; Parent, D; Pelassa, V; Pepe, M; Pesce-Rollins, M; Pierbattista, M; Piron, F; Porter, T A; Rainò, S; Rando, R; Ray, P S; Razzano, M; Reimer, A; Reimer, O; Reposeur, T; Ritz, S; Romani, R W; Sadrozinski, H F-W; Sanchez, D; Saz Parkinson, P M; Scargle, J D; Schalk, T L; Sgrò, C; Siskind, E J; Smith, P D; Spandre, G; Spinelli, P; Strickman, M S; Suson, D J; Takahashi, H; Takahashi, T; Tanaka, T; Thayer, J B; Thompson, D J; Tibaldo, L; Torres, D F; Tosti, G; Tramacere, A; Troja, E; Uchiyama, Y; Vandenbroucke, J; Vasileiou, V; Vianello, G; Vitale, V; Wang, P; Wood, K S; Yang, Z; Ziegler, M

    2011-02-11

    A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega-electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta-electron-volt (10(15) electron volts) electrons in a region smaller than 1.4 × 10(-2) parsecs. These are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.

  20. Gamma-Ray Flares from the Crab Nebula

    DOE PAGES

    Abdo, A. A.; Ackermann, M.; Ajello, M.; ...

    2010-01-06

    A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega–electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta–electron-volt (10more » 15 electron volts) electrons in a region smaller than 1.4 × 10 -2 parsecs. In conclusion, these are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.« less

  1. Gamma-Ray Flares from the Crab Nebula

    NASA Astrophysics Data System (ADS)

    Abdo, A. A.; Ackermann, M.; Ajello, M.; Allafort, A.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; Bellazzini, R.; Berenji, B.; Blandford, R. D.; Bloom, E. D.; Bonamente, E.; Borgland, A. W.; Bouvier, A.; Brandt, T. J.; Bregeon, J.; Brez, A.; Brigida, M.; Bruel, P.; Buehler, R.; Buson, S.; Caliandro, G. A.; Cameron, R. A.; Cannon, A.; Caraveo, P. A.; Casandjian, J. M.; Çelik, Ö.; Charles, E.; Chekhtman, A.; Cheung, C. C.; Chiang, J.; Ciprini, S.; Claus, R.; Cohen-Tanugi, J.; Costamante, L.; Cutini, S.; D'Ammando, F.; Dermer, C. D.; de Angelis, A.; de Luca, A.; de Palma, F.; Digel, S. W.; do Couto e Silva, E.; Drell, P. S.; Drlica-Wagner, A.; Dubois, R.; Dumora, D.; Favuzzi, C.; Fegan, S. J.; Ferrara, E. C.; Focke, W. B.; Fortin, P.; Frailis, M.; Fukazawa, Y.; Funk, S.; Fusco, P.; Gargano, F.; Gasparrini, D.; Gehrels, N.; Germani, S.; Giglietto, N.; Giordano, F.; Giroletti, M.; Glanzman, T.; Godfrey, G.; Grenier, I. A.; Grondin, M.-H.; Grove, J. E.; Guiriec, S.; Hadasch, D.; Hanabata, Y.; Harding, A. K.; Hayashi, K.; Hayashida, M.; Hays, E.; Horan, D.; Itoh, R.; Jóhannesson, G.; Johnson, A. S.; Johnson, T. J.; Khangulyan, D.; Kamae, T.; Katagiri, H.; Kataoka, J.; Kerr, M.; Knödlseder, J.; Kuss, M.; Lande, J.; Latronico, L.; Lee, S.-H.; Lemoine-Goumard, M.; Longo, F.; Loparco, F.; Lubrano, P.; Madejski, G. M.; Makeev, A.; Marelli, M.; Mazziotta, M. N.; McEnery, J. E.; Michelson, P. F.; Mitthumsiri, W.; Mizuno, T.; Moiseev, A. A.; Monte, C.; Monzani, M. E.; Morselli, A.; Moskalenko, I. V.; Murgia, S.; Nakamori, T.; Naumann-Godo, M.; Nolan, P. L.; Norris, J. P.; Nuss, E.; Ohsugi, T.; Okumura, A.; Omodei, N.; Ormes, J. F.; Ozaki, M.; Paneque, D.; Parent, D.; Pelassa, V.; Pepe, M.; Pesce-Rollins, M.; Pierbattista, M.; Piron, F.; Porter, T. A.; Rainò, S.; Rando, R.; Ray, P. S.; Razzano, M.; Reimer, A.; Reimer, O.; Reposeur, T.; Ritz, S.; Romani, R. W.; Sadrozinski, H. F.-W.; Sanchez, D.; Parkinson, P. M. Saz; Scargle, J. D.; Schalk, T. L.; Sgrò, C.; Siskind, E. J.; Smith, P. D.; Spandre, G.; Spinelli, P.; Strickman, M. S.; Suson, D. J.; Takahashi, H.; Takahashi, T.; Tanaka, T.; Thayer, J. B.; Thompson, D. J.; Tibaldo, L.; Torres, D. F.; Tosti, G.; Tramacere, A.; Troja, E.; Uchiyama, Y.; Vandenbroucke, J.; Vasileiou, V.; Vianello, G.; Vitale, V.; Wang, P.; Wood, K. S.; Yang, Z.; Ziegler, M.

    2011-02-01

    A young and energetic pulsar powers the well-known Crab Nebula. Here, we describe two separate gamma-ray (photon energy greater than 100 mega-electron volts) flares from this source detected by the Large Area Telescope on board the Fermi Gamma-ray Space Telescope. The first flare occurred in February 2009 and lasted approximately 16 days. The second flare was detected in September 2010 and lasted approximately 4 days. During these outbursts, the gamma-ray flux from the nebula increased by factors of four and six, respectively. The brevity of the flares implies that the gamma rays were emitted via synchrotron radiation from peta-electron-volt (1015 electron volts) electrons in a region smaller than 1.4 × 10-2 parsecs. These are the highest-energy particles that can be associated with a discrete astronomical source, and they pose challenges to particle acceleration theory.

  2. Theory Interpretations in PVS

    NASA Technical Reports Server (NTRS)

    Owre, Sam; Shankar, Natarajan; Butler, Ricky W. (Technical Monitor)

    2001-01-01

    The purpose of this task was to provide a mechanism for theory interpretations in a prototype verification system (PVS) so that it is possible to demonstrate the consistency of a theory by exhibiting an interpretation that validates the axioms. The mechanization makes it possible to show that one collection of theories is correctly interpreted by another collection of theories under a user-specified interpretation for the uninterpreted types and constants. A theory instance is generated and imported, while the axiom instances are generated as proof obligations to ensure that the interpretation is valid. Interpretations can be used to show that an implementation is a correct refinement of a specification, that an axiomatically defined specification is consistent, or that a axiomatically defined specification captures its intended models. In addition, the theory parameter mechanism has been extended with a notion of theory as parameter so that a theory instance can be given as an actual parameter to an imported theory. Theory interpretations can thus be used to refine an abstract specification or to demonstrate the consistency of an axiomatic theory. In this report we describe the mechanism in detail. This extension is a part of PVS version 3.0, which will be publicly released in mid-2001.

  3. Resource Theory of Superposition

    NASA Astrophysics Data System (ADS)

    Theurer, T.; Killoran, N.; Egloff, D.; Plenio, M. B.

    2017-12-01

    The superposition principle lies at the heart of many nonclassical properties of quantum mechanics. Motivated by this, we introduce a rigorous resource theory framework for the quantification of superposition of a finite number of linear independent states. This theory is a generalization of resource theories of coherence. We determine the general structure of operations which do not create superposition, find a fundamental connection to unambiguous state discrimination, and propose several quantitative superposition measures. Using this theory, we show that trace decreasing operations can be completed for free which, when specialized to the theory of coherence, resolves an outstanding open question and is used to address the free probabilistic transformation between pure states. Finally, we prove that linearly independent superposition is a necessary and sufficient condition for the faithful creation of entanglement in discrete settings, establishing a strong structural connection between our theory of superposition and entanglement theory.

  4. [Introduction to grounded theory].

    PubMed

    Wang, Shou-Yu; Windsor, Carol; Yates, Patsy

    2012-02-01

    Grounded theory, first developed by Glaser and Strauss in the 1960s, was introduced into nursing education as a distinct research methodology in the 1970s. The theory is grounded in a critique of the dominant contemporary approach to social inquiry, which imposed "enduring" theoretical propositions onto study data. Rather than starting from a set theoretical framework, grounded theory relies on researchers distinguishing meaningful constructs from generated data and then identifying an appropriate theory. Grounded theory is thus particularly useful in investigating complex issues and behaviours not previously addressed and concepts and relationships in particular populations or places that are still undeveloped or weakly connected. Grounded theory data analysis processes include open, axial and selective coding levels. The purpose of this article was to explore the grounded theory research process and provide an initial understanding of this methodology.

  5. X-ray lithography masking

    NASA Technical Reports Server (NTRS)

    Smith, Henry I. (Inventor); Lim, Michael (Inventor); Carter, James (Inventor); Schattenburg, Mark (Inventor)

    1998-01-01

    X-ray masking apparatus includes a frame having a supporting rim surrounding an x-ray transparent region, a thin membrane of hard inorganic x-ray transparent material attached at its periphery to the supporting rim covering the x-ray transparent region and a layer of x-ray opaque material on the thin membrane inside the x-ray transparent region arranged in a pattern to selectively transmit x-ray energy entering the x-ray transparent region through the membrane to a predetermined image plane separated from the layer by the thin membrane. A method of making the masking apparatus includes depositing back and front layers of hard inorganic x-ray transparent material on front and back surfaces of a substrate, depositing back and front layers of reinforcing material on the back and front layers, respectively, of the hard inorganic x-ray transparent material, removing the material including at least a portion of the substrate and the back layers of an inside region adjacent to the front layer of hard inorganic x-ray transparent material, removing a portion of the front layer of reinforcing material opposite the inside region to expose the surface of the front layer of hard inorganic x-ray transparent material separated from the inside region by the latter front layer, and depositing a layer of x-ray opaque material on the surface of the latter front layer adjacent to the inside region.

  6. Theory of Remote Image Formation

    NASA Astrophysics Data System (ADS)

    Blahut, Richard E.

    2004-11-01

    In many applications, images, such as ultrasonic or X-ray signals, are recorded and then analyzed with digital or optical processors in order to extract information. Such processing requires the development of algorithms of great precision and sophistication. This book presents a unified treatment of the mathematical methods that underpin the various algorithms used in remote image formation. The author begins with a review of transform and filter theory. He then discusses two- and three-dimensional Fourier transform theory, the ambiguity function, image construction and reconstruction, tomography, baseband surveillance systems, and passive systems (where the signal source might be an earthquake or a galaxy). Information-theoretic methods in image formation are also covered, as are phase errors and phase noise. Throughout the book, practical applications illustrate theoretical concepts, and there are many homework problems. The book is aimed at graduate students of electrical engineering and computer science, and practitioners in industry. Presents a unified treatment of the mathematical methods that underpin the algorithms used in remote image formation Illustrates theoretical concepts with reference to practical applications Provides insights into the design parameters of real systems

  7. Ray Tracing with Virtual Objects.

    ERIC Educational Resources Information Center

    Leinoff, Stuart

    1991-01-01

    Introduces the method of ray tracing to analyze the refraction or reflection of real or virtual images from multiple optical devices. Discusses ray-tracing techniques for locating images using convex and concave lenses or mirrors. (MDH)

  8. Planetary X ray experiment

    NASA Technical Reports Server (NTRS)

    Anderson, K. A.

    1972-01-01

    Design studies for an X-ray experiment using solid state detectors and for an experiment using a proportional counter for investigating Jovian and Saturnian magnetospheres are reported. Background counting rates through the forward aperture and leakage fluxes are discussed for each design. It is concluded that the best choice of instrument appears to have following the characteristics: (1) two separate multiwire proportional counters for redundancy; (2) passive collimation to restrict the field to about 5 deg, wiregrid modulation collimation to about 0.1 deg angular resolution; (3) no active shielding system around the counter body; and (4) light passive shielding around any portion of the counter body exposed to space to absorb most of the cosmic X-ray background.

  9. Spherical grating based x-ray Talbot interferometry.

    PubMed

    Cong, Wenxiang; Xi, Yan; Wang, Ge

    2015-11-01

    Grating interferometry is a state-of-the-art x-ray imaging approach, which can acquire information on x-ray attenuation, phase shift, and small-angle scattering simultaneously. Phase-contrast imaging and dark-field imaging are very sensitive to microstructural variation and offers superior contrast resolution for biological soft tissues. However, a common x-ray tube is a point-like source. As a result, the popular planar grating imaging configuration seriously restricts the flux of photons and decreases the visibility of signals, yielding a limited field of view. The purpose of this study is to extend the planar x-ray grating imaging theory and methods to a spherical grating scheme for a wider range of preclinical and clinical applications. A spherical grating matches the wave front of a point x-ray source very well, allowing the perpendicular incidence of x-rays on the grating to achieve a higher visibility over a larger field of view than the planer grating counterpart. A theoretical analysis of the Talbot effect for spherical grating imaging is proposed to establish a basic foundation for x-ray spherical gratings interferometry. An efficient method of spherical grating imaging is also presented to extract attenuation, differential phase, and dark-field images in the x-ray spherical grating interferometer. Talbot self-imaging with spherical gratings is analyzed based on the Rayleigh-Sommerfeld diffraction formula, featuring a periodic angular distribution in a polar coordinate system. The Talbot distance is derived to reveal the Talbot self-imaging pattern. Numerical simulation results show the self-imaging phenomenon of a spherical grating interferometer, which is in agreement with the theoretical prediction. X-ray Talbot interferometry with spherical gratings has a significant practical promise. Relative to planar grating imaging, spherical grating based x-ray Talbot interferometry has a larger field of view and improves both signal visibility and dose

  10. Ray propagation in oblate atmospheres. [for Jupiter

    NASA Technical Reports Server (NTRS)

    Hubbard, W. B.

    1976-01-01

    Phinney and Anderson's (1968) exact theory for the inversion of radio-occultation data for planetary atmospheres breaks down seriously when applied to occultations by oblate atmospheres because of departures from Bouguer's law. It has been proposed that this breakdown can be overcome by transforming the theory to a local spherical symmetry which osculates a ray's point of closest approach. The accuracy of this transformation procedure is assessed by evaluating the size of terms which are intrinsic to an oblate atmosphere and which are not eliminated by a local spherical approximation. The departures from Bouguer's law are analyzed, and it is shown that in the lowest-order deviation from that law, the plane of refraction is defined by the normal to the atmosphere at closest approach. In the next order, it is found that the oblateness of the atmosphere 'warps' the ray path out of a single plane, but the effect appears to be negligible for most purposes. It is concluded that there seems to be no source of serious error in making an approximation of local spherical symmetry with the refraction plane defined by the normal at closest approach.

  11. Cosmic ray modulation

    NASA Astrophysics Data System (ADS)

    Agarwal Mishra, Rekha; Mishra, Rajesh Kumar

    2016-07-01

    Propagation of cosmic rays to and inside the heliosphere, encounter an outward moving solar wind with cyclic magnetic field fluctuation and turbulence, causing convection and diffusion in the heliosphere. Cosmic ray counts from the ground ground-based neutron monitors at different cut of rigidity show intensity changes, which are anti-correlated with sunspot numbers. They also lose energy as they propagate towards the Earth and experience various types of modulations due to different solar activity indices. In this work, we study the first three harmonics of cosmic ray intensity on geo-magnetically quiet days over the period 1965-2014 for Beijing, Moscow and Tokyo neutron monitoring stations located at different cut off rigidity. The amplitude of first harmonic remains high for low cutoff rigidity as compared to high cutoff rigidity on quiet days. The diurnal amplitude significantly decreases during solar activity minimum years. The diurnal time of maximum significantly shifts to an earlier time as compared to the corotational direction having different cutoff rigidities. The time of maximum for first harmonic significantly shifts towards later hours and for second harmonic it shifts towards earlier hours at low cutoff rigidity station as compared to the high cut off rigidity station on quiet days. The amplitude of second/third harmonics shows a good positive correlation with solar wind velocity, while the others (i.e. amplitude and phase) have no significant correlation on quiet days. The amplitude and direction of the anisotropy on quiet days does not show any significant dependence on high-speed solar wind streams for these neutron monitoring stations of different cutoff rigidity threshold. Keywords: cosmic ray, cut off rigidity, quiet days, harmonics, amplitude, phase.

  12. Cosmic Rays in Thunderstorms

    NASA Astrophysics Data System (ADS)

    Buitink, Stijn; Scholten, Olaf; van den Berg, Ad; Ebert, Ute

    2013-04-01

    Cosmic Rays in Thunderstorms Cosmic rays are protons and heavier nuclei that constantly bombard the Earth's atmosphere with energies spanning a vast range from 109 to 1021 eV. At typical altitudes up to 10-20 km they initiate large particle cascades, called extensive air showers, that contain millions to billions of secondary particles depending on their initial energy. These particles include electrons, positrons, hadrons and muons, and are concentrated in a compact particle front that propagates at relativistic speed. In addition, the shower leaves behind a trail of lower energy electrons from ionization of air molecules. Under thunderstorm conditions these electrons contribute to the electrical and ionization processes in the cloud. When the local electric field is strong enough the secondary electrons can create relativistic electron run-away avalanches [1] or even non-relativistic avalanches. Cosmic rays could even trigger lightning inception. Conversely, strong electric fields also influence the development of the air shower [2]. Extensive air showers emit a short (tens of nanoseconds) radio pulse due to deflection of the shower particles in the Earth's magnetic field [3]. Antenna arrays, such as AERA, LOFAR and LOPES detect these pulses in a frequency window of roughly 10-100 MHz. These systems are also sensitive to the radiation from discharges associated to thunderstorms, and provide a means to study the interaction of cosmic ray air showers and the electrical processes in thunderstorms [4]. In this presentation we discuss the involved radiation mechanisms and present analyses of thunderstorm data from air shower arrays [1] A. Gurevich et al., Phys. Lett. A 165, 463 (1992) [2] S. Buitink et al., Astropart. Phys. 33, 1 (2010) [3] H. Falcke et al., Nature 435, 313 (2005) [4] S. Buitink et al., Astron. & Astrophys. 467, 385 (2007)

  13. Galactic cosmic ray composition

    NASA Technical Reports Server (NTRS)

    Meyer, J. P.

    1986-01-01

    An assessment is given of the galactic cosmic ray source (GCRS) elemental composition and its correlation with first ionization potential. The isotopic composition of heavy nuclei; spallation cross sections; energy spectra of primary nuclei; electrons; positrons; local galactic reference abundances; comparison of solar energetic particles and solar coronal compositions; the hydrogen; lead; nitrogen; helium; and germanium deficiency problems; and the excess of elements are among the topics covered.

  14. Small Angle X-ray Scattering for Nanoparticle Research

    DOE PAGES

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

    2016-04-07

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

  15. Small Angle X-ray Scattering for Nanoparticle Research

    SciTech Connect

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

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

  16. Cosmic Ray Induced Neutron Irradiation

    NASA Astrophysics Data System (ADS)

    Overholt, Andrew

    2011-11-01

    After cancer studies performed on flight crews during the 1970s, it was found that cosmic rays produce a signficant flux of thermal neutrons at airplane altitudes. In the case of high energy cosmic rays these biologically threatening neutrons are increased at ground level. Our work models the flux of neutrons produced by high energy cosmic rays, exploring the possibility of biological impact due to extended periods of increase high energy cosmic ray flux.

  17. X-Ray Vision

    NASA Technical Reports Server (NTRS)

    Ramsey, B. D.; Elsner, R. F.; Engelhaupt, D.; Kolodziejczak, J. J.; ODell, S. L.; Speegle, C. O.; Weisskopf, M. C.

    2004-01-01

    We are fabricating optics for the hard-x-ray region using electroless nickel replication. The attraction of this process, which has been widely used elsewhere, is that the resulting full shell optics are inherently stable and thus can have very good angular resolution. The challenge with this process is to develop lightweight optics (nickel has a relatively high density of 8.9 g/cu cm), and to keep down the costs of mandrel fabrication. We accomplished the former through the development of high-strength nickel alloys that permit very thin shells without fabrication- and handling-induced deformations. For the latter, we have utilized inexpensive grinding and diamond turning to figure the mandrels and then purpose-built polishing machines to finish the surface. In-house plating tanks and a simple water-bath separation system complete the process. To date we have built shells ranging in size from 5 cm diameter to 50 cm, and with thickness down to 100 micron. For our HERO balloon program, we are fabricating over 200 iridium-coated shells, 250 microns thick, for hard-x-ray imaging up to 75 keV. Early test results on these have indicated half-power-diameters of 15 arcsec. The status of these and other hard-x-ray optics will be reviewed.

  18. Relativistic heavy cosmic rays

    NASA Technical Reports Server (NTRS)

    Mewaldt, R. A.; Fernandez, J. I.; Israel, M. H.; Klarmann, J.; Binns, W. R.

    1972-01-01

    During three balloon flights of a 1 sq m sr ionization chamber/Cerenkov counter detector system, measurements were made of the atmospheric attenuation, flux, and charge composition of cosmic ray nuclei with 16 is less than or = Z is less than or = 30 and rigidity greater than 4.5 GV. The attenuation mean free path in air of VH (20 less than or = Z less than or = 30) nuclei is found to be 19.7 + or - 1.6 g/sq cm, a value somewhat greater than the best previous measurement. The attenuation mean free path of iron is found to be 15.6 + or - 2.2 g/sq cm, consistent with predictions of geometric cross-section formulae. An absolute flux of VH nuclei 10 to 20% higher than earlier experiments at similar geomagnetic cutoff and level of solar activity was measured. The relative abundances of even-charged nuclei are found to be in good agreement with results of other recent high resolution counter experiments. The observed cosmic ray chemical composition implies relative abundances at the cosmic ray source of Ca/Fe = 0.12 + or - 0.04 and S/Fe = 0.14 + or - 0.05.

  19. X-Ray Astronomy

    NASA Technical Reports Server (NTRS)

    Wu, S. T.

    2000-01-01

    Dr. S. N. Zhang has lead a seven member group (Dr. Yuxin Feng, Mr. XuejunSun, Mr. Yongzhong Chen, Mr. Jun Lin, Mr. Yangsen Yao, and Ms. Xiaoling Zhang). This group has carried out the following activities: continued data analysis from space astrophysical missions CGRO, RXTE, ASCA and Chandra. Significant scientific results have been produced as results of their work. They discovered the three-layered accretion disk structure around black holes in X-ray binaries; their paper on this discovery is to appear in the prestigious Science magazine. They have also developed a new method for energy spectral analysis of black hole X-ray binaries; four papers on this topics were presented at the most recent Atlanta AAS meeting. They have also carried Monte-Carlo simulations of X-ray detectors, in support to the hardware development efforts at Marshall Space Flight Center (MSFC). These computation-intensive simulations have been carried out entirely on the computers at UAH. They have also carried out extensive simulations for astrophysical applications, taking advantage of the Monte-Carlo simulation codes developed previously at MSFC and further improved at UAH for detector simulations. One refereed paper and one contribution to conference proceedings have been resulted from this effort.

  20. X-ray Crystallography Facility

    NASA Technical Reports Server (NTRS)

    2000-01-01

    Edward Snell, a National Research Council research fellow at NASA's Marshall Space Flight Center (MSFC), prepares a protein crystal for analysis by x-ray crystallography as part of NASA's structural biology program. The small, individual crystals are bombarded with x-rays to produce diffraction patterns, a map of the intensity of the x-rays as they reflect through the crystal.

  1. X-Ray Exam: Hip

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Hip KidsHealth / For Parents / X-Ray Exam: Hip What's in this article? What ... Have Questions Print What It Is A hip X-ray is a safe and painless test that ...

  2. X-Ray Exam: Forearm

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Forearm KidsHealth / For Parents / X-Ray Exam: Forearm What's in this article? What ... Have Questions Print What It Is A forearm X-ray is a safe and painless test that ...

  3. X-Ray Exam: Ankle

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Ankle KidsHealth / For Parents / X-Ray Exam: Ankle What's in this article? What ... Have Questions Print What It Is An ankle X-ray is a safe and painless test that ...

  4. X-Ray Exam: Foot

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Foot KidsHealth / For Parents / X-Ray Exam: Foot What's in this article? What ... Have Questions Print What It Is A foot X-ray is a safe and painless test that ...

  5. X-Ray Exam: Wrist

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Wrist KidsHealth / For Parents / X-Ray Exam: Wrist What's in this article? What ... Have Questions Print What It Is A wrist X-ray is a safe and painless test that ...

  6. X-Ray Exam: Finger

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Finger KidsHealth / For Parents / X-Ray Exam: Finger What's in this article? What ... Have Questions Print What It Is A finger X-ray is a safe and painless test that ...

  7. X-Ray Exam: Pelvis

    MedlinePlus

    ... Staying Safe Videos for Educators Search English Español X-Ray Exam: Pelvis KidsHealth / For Parents / X-Ray Exam: Pelvis What's in this article? What ... Have Questions Print What It Is A pelvis X-ray is a safe and painless test that ...

  8. Tunable X-ray source

    DOEpatents

    Boyce, James R [Williamsburg, VA

    2011-02-08

    A method for the production of X-ray bunches tunable in both time and energy level by generating multiple photon, X-ray, beams through the use of Thomson scattering. The method of the present invention simultaneously produces two X-ray pulses that are tunable in energy and/or time.

  9. Monitoring X-Ray Emission from X-Ray Bursters

    NASA Technical Reports Server (NTRS)

    Halpern, Jules P.; Kaaret, Philip

    1999-01-01

    The scientific goal of this project was to monitor a selected sample of x-ray bursters using data from the All-Sky Monitor (ASM) on the Rossi X-Ray Timing Explorer together with data from the Burst and Transient Source Experiment (BATSE) on the Compton Gamma-Ray Observatory to study the long-term temporal evolution of these sources in the x-ray and hard x-ray bands. The project was closely related to "Long-Term Hard X-Ray Monitoring of X-Ray Bursters", NASA project NAG5-3891, and and "Hard x-ray emission of x-ray bursters", NASA project NAG5-4633, and shares publications in common with both of these. The project involved preparation of software for use in monitoring and then the actual monitoring itself. These efforts have lead to results directly from the ASM data and also from Target of Opportunity Observations (TOO) made with the Rossi X-Ray Timing Explorer based on detection of transient hard x-ray outbursts with the ASM and BATSE.

  10. X-raying galaxies: a Chandra legacy.

    PubMed

    Wang, Q Daniel

    2010-04-20

    This presentation reviews Chandra's major contribution to the understanding of nearby galaxies. After a brief summary on significant advances in characterizing various types of discrete x-ray sources, the presentation focuses on the global hot gas in and around galaxies, especially normal ones like our own. The hot gas is a product of stellar and active galactic nuclear feedback--the least understood part in theories of galaxy formation and evolution. Chandra observations have led to the first characterization of the spatial, thermal, chemical, and kinetic properties of the gas in our galaxy. The gas is concentrated around the galactic bulge and disk on scales of a few kiloparsec. The column density of chemically enriched hot gas on larger scales is at least an order magnitude smaller, indicating that it may not account for the bulk of the missing baryon matter predicted for the galactic halo according to the standard cosmology. Similar results have also been obtained for other nearby galaxies. The x-ray emission from hot gas is well correlated with the star formation rate and stellar mass, indicating that the heating is primarily due to the stellar feedback. However, the observed x-ray luminosity of the gas is typically less than a few percent of the feedback energy. Thus the bulk of the feedback (including injected heavy elements) is likely lost in galaxy-wide outflows. The results are compared with simulations of the feedback to infer its dynamics and interplay with the circumgalactic medium, hence the evolution of galaxies.

  11. SciTech Connect

    Amemiya, Kenta; Toyoshima, Akio; Kikuchi, Takashi

    The design and commissioning of a new soft X-ray beamline, BL-16A, at the Photon Factory is presented. The beamline consists of a pre-focusing mirror, an entrance slit, a variable-included-angle varied-line-spacing plane grating monochromator, and a post-focusing system as usual, and provides circularly and linearly polarized soft X rays in the energy range 200-1500 eV with an APPLE-II type undulator. The commissioning procedure for the beamline optics is described in detail, especially the check of the focal position for the zero-th order and diffracted X rays.

  12. Galileo's tidal theory.

    PubMed

    Naylor, Ron

    2007-03-01

    The aim of Galileo's tidal theory was to show that the tides were produced entirely by the earth's motion and thereby to demonstrate the physical truth of Copernicanism. However, in the Dialogue Concerning the Two Chief World Systems Galileo did not explain some of the most significant aspects of the theory completely. As a consequence, the way the theory works has long been disputed. Though there exist a number of interpretations in the literature, the most widely accepted are based on ideas that are not explicitly articulated by Galileo in the Dialogue. This essay attempts to understand the way the theory functions in terms of Galilean physics. It is an interpretation of the theory based solely on Galileo's arguments--and one that reveals it to have had some unrecognized consequences. This interpretation indicates that Galileo's theory would not have worked in the manner he described in the Dialogue.

  13. Children's theories of motivation.

    PubMed

    Gurland, Suzanne T; Glowacky, Victoria C

    2011-09-01

    To investigate children's theories of motivation, we asked 166 children (8-12 years of age) to rate the effect of various motivational strategies on task interest, over the short and long terms, in activities described as appealing or unappealing. Children viewed the rewards strategy as resulting in greatest interest except when implemented over the long term for appealing activities. Individual difference analyses revealed that some children held operant theories of motivation, in which rewards were central, and others held hybrid theories, in which rewards were key, but some allowance was made for interest to be self-sustaining in the absence of inducements. Children's theories predicted their academic self-regulation. Their theories are discussed relative to an expert theory of motivation. Copyright © 2011 Elsevier Inc. All rights reserved.

  14. Einstein's Theory Fights off Challengers

    NASA Astrophysics Data System (ADS)

    2010-04-01

    Two new and independent studies have put Einstein's General Theory of Relativity to the test like never before. These results, made using NASA's Chandra X-ray Observatory, show Einstein's theory is still the best game in town. Each team of scientists took advantage of extensive Chandra observations of galaxy clusters, the largest objects in the Universe bound together by gravity. One result undercuts a rival gravity model to General Relativity, while the other shows that Einstein's theory works over a vast range of times and distances across the cosmos. The first finding significantly weakens a competitor to General Relativity known as "f(R) gravity". "If General Relativity were the heavyweight boxing champion, this other theory was hoping to be the upstart contender," said Fabian Schmidt of the California Institute of Technology in Pasadena, who led the study. "Our work shows that the chances of its upsetting the champ are very slim." In recent years, physicists have turned their attention to competing theories to General Relativity as a possible explanation for the accelerated expansion of the universe. Currently, the most popular explanation for the acceleration is the so-called cosmological constant, which can be understood as energy that exists in empty space. This energy is referred to as dark energy to emphasize that it cannot be directly detected. In the f(R) theory, the cosmic acceleration comes not from an exotic form of energy but from a modification of the gravitational force. The modified force also affects the rate at which small enhancements of matter can grow over the eons to become massive clusters of galaxies, opening up the possibility of a sensitive test of the theory. Schmidt and colleagues used mass estimates of 49 galaxy clusters in the local universe from Chandra observations, and compared them with theoretical model predictions and studies of supernovas, the cosmic microwave background, and the large-scale distribution of galaxies. They

  15. ACCURATE MODELING OF X-RAY EXTINCTION BY INTERSTELLAR GRAINS

    SciTech Connect

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

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

  16. Accurate Modeling of X-ray Extinction by Interstellar Grains

    NASA Astrophysics Data System (ADS)

    Hoffman, John; Draine, B. T.

    2016-02-01

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

  17. Overview of Management Theory

    DTIC Science & Technology

    1991-02-01

    theory orients command leadership for the enormous task of managing organizations in our environment fraught with volatility, uncertainty...performance and organizational ethics. A THEORY OF MANAGEMENT BACKGROUND BASIC MANAGEMENT BEHAVIORAL Definitions FUNCTIONS ASPECTS History Planning Leadership ...the best way to manage in their theory of managerial leadership . To them, the 9,9 position on their model, "is acknowledged by managers as the

  18. Advanced Tokamak Stability Theory

    NASA Astrophysics Data System (ADS)

    Zheng, Linjin

    2015-03-01

    The intention of this book is to introduce advanced tokamak stability theory. We start with the derivation of the Grad-Shafranov equation and the construction of various toroidal flux coordinates. An analytical tokamak equilibrium theory is presented to demonstrate the Shafranov shift and how the toroidal hoop force can be balanced by the application of a vertical magnetic field in tokamaks. In addition to advanced theories, this book also discusses the intuitive physics pictures for various experimentally observed phenomena.

  19. Operational Shock Complexity Theory

    DTIC Science & Technology

    2005-05-26

    Theory : Recommendations For The National Strategy To Defeat Terrorism.” Student Issue Paper, Center for Strategic Leadership , US Army War College, July...Lens of Complexity Theory : Recommendations For The National Strategy To Defeat Terrorism.” (Student Issue Paper, Center for Strategic Leadership , US... Leadership Complexity theory affects the training of leaders. With the enemy system able to develop its complexity either through interaction with US

  20. Why Do We Have Theories?

    ERIC Educational Resources Information Center

    Costley, Kevin C.

    2006-01-01

    University professors teaching pre-service teachers base much of their philosophies on theories. Students often ask "Why do we have theories?" "What is the purpose of theories?" "If we like a theory, do we have to use all of the theory?" The most frequent controversial issue is how to use a particular theory in a practical way. In the quest for…

  1. Ray Scattering by an Arbitrarily Oriented Spheroid: 2. Transmission and Cross-polarization Effects

    NASA Technical Reports Server (NTRS)

    Lock, James A.

    1996-01-01

    Transmission of an arbitrarily polarized plane wave by an arbitrarily oriented spheroid in the short-wavelength limit is considered in the context of ray theory. The transmitted electric field is added to the diffracted plus reflected ray-theory electric field that was previously derived to obtain an approximation to the far-zone scattered intensity in the forward hemisphere. Two different types of cross-polarization effects are found. These are: (a) a rotation of the polarization state of the transmitted rays from when they are referenced with respect to their entrance into the spheroid to when they are referenced with respect to their exit from it and (b) a rotation of the polarization state of the transmitted rays when they are referenced with respect to the polarization state of the diffracted plus reflected rays.

  2. Search for Cosmic-Ray-Induced Gamma-Ray Emission in Galaxy Clusters

    NASA Technical Reports Server (NTRS)

    Ackermann, M.; Ajello, M.; Albert, A.; Allafort, A.; Atwood, W. B.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.; Bechtol, K.; hide

    2014-01-01

    Current theories predict relativistic hadronic particle populations in clusters of galaxies in addition to the already observed relativistic leptons. In these scenarios hadronic interactions give rise to neutral pions which decay into gamma rays that are potentially observable with the Large Area Telescope (LAT) on board the Fermi space telescope. We present a joint likelihood analysis searching for spatially extended gamma-ray emission at the locations of 50 galaxy clusters in four years of Fermi-LAT data under the assumption of the universal cosmic-ray (CR) model proposed by Pinzke & Pfrommer. We find an excess at a significance of 2.7 delta, which upon closer inspection, however, is correlated to individual excess emission toward three galaxy clusters: A400, A1367, and A3112. We discuss these cases in detail and conservatively attribute the emission to unmodeled background systems (for example, radio galaxies within the clusters).Through the combined analysis of 50 clusters, we exclude hadronic injection efficiencies in simple hadronic models above 21% and establish limits on the CR to thermal pressure ratio within the virial radius, R(sub 200), to be below 1.25%-1.4% depending on the morphological classification. In addition, we derive new limits on the gamma-ray flux from individual clusters in our sample.

  3. The Big Bang Theory

    ScienceCinema

    Lincoln, Don

    2018-01-16

    The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

  4. Ostwald ripening theory

    NASA Technical Reports Server (NTRS)

    Baird, J. K.

    1986-01-01

    The Ostwald-ripening theory is deduced and discussed starting from the fundamental principles such as Ising model concept, Mayer cluster expansion, Langer condensation point theory, Ginzburg-Landau free energy, Stillinger cutoff-pair potential, LSW-theory and MLSW-theory. Mathematical intricacies are reduced to an understanding version. Comparison of selected works, from 1949 to 1984, on solution of diffusion equation with and without sink/sources term(s) is presented. Kahlweit's 1980 work and Marqusee-Ross' 1954 work are more emphasized. Odijk and Lekkerkerker's 1985 work on rodlike macromolecules is introduced in order to simulate interested investigators.

  5. The Big Bang Theory

    SciTech Connect

    Lincoln, Don

    The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

  6. Topics in gamma ray astronomy

    NASA Technical Reports Server (NTRS)

    Ramaty, R.; Lingenfelter, R. E.

    1986-01-01

    Observations of gamma rays from solar flares, gamma ray bursts, the Galactic center, galactic nucleosynthesis, SS433, and Cygnus X-3, and their effects on astrophysical problems are discussed. It is observed that gamma ray spectra from solar flares are applicable to the study of particle acceleration and confinement and the determination of chemical abundances in the solar atmosphere. The gamma ray lines from the compact galactic object SS433 are utilized to examine the acceleration of jets, and analysis of the gamma ray lines of Cygnus X-3 reveal that particles can be accelerated in compact sources to ultrahigh energies.

  7. Physical processes and diagnostics of gamma-ray burst emission

    NASA Technical Reports Server (NTRS)

    Harding, Alice K.

    1992-01-01

    With improved data from BATSE and other instruments, it is important to develop a range of diagnostic tools to link gamma-ray burst observations with theory. I will review some of the physical processes which may take place to form the spectrum of gamma-ray burst sources, assuming that the bursts originate on strongly magnetized neutron stars. The important diagnostics that these processes provide to probe the emission region and how they might be used to interpret observed spectra will also be discussed.

  8. A Laboratory Experiment on the Statistical Theory of Nuclear Reactions

    ERIC Educational Resources Information Center

    Loveland, Walter

    1971-01-01

    Describes an undergraduate laboratory experiment on the statistical theory of nuclear reactions. The experiment involves measuring the relative cross sections for formation of a nucleus in its meta stable excited state and its ground state by applying gamma-ray spectroscopy to an irradiated sample. Involves 3-4 hours of laboratory time plus…

  9. X-ray lithography source

    DOEpatents

    Piestrup, M.A.; Boyers, D.G.; Pincus, C.

    1991-12-31

    A high-intensity, inexpensive X-ray source for X-ray lithography for the production of integrated circuits is disclosed. Foil stacks are bombarded with a high-energy electron beam of 25 to 250 MeV to produce a flux of soft X-rays of 500 eV to 3 keV. Methods of increasing the total X-ray power and making the cross section of the X-ray beam uniform are described. Methods of obtaining the desired X-ray-beam field size, optimum frequency spectrum and eliminating the neutron flux are all described. A method of obtaining a plurality of station operation is also described which makes the process more efficient and economical. The satisfying of these issues makes transition radiation an excellent moderate-priced X-ray source for lithography. 26 figures.

  10. X-ray lithography source

    DOEpatents

    Piestrup, Melvin A.; Boyers, David G.; Pincus, Cary

    1991-01-01

    A high-intensity, inexpensive X-ray source for X-ray lithography for the production of integrated circuits. Foil stacks are bombarded with a high-energy electron beam of 25 to 250 MeV to produce a flux of soft X-rays of 500 eV to 3 keV. Methods of increasing the total X-ray power and making the cross section of the X-ray beam uniform are described. Methods of obtaining the desired X-ray-beam field size, optimum frequency spectrum and elminating the neutron flux are all described. A method of obtaining a plurality of station operation is also described which makes the process more efficient and economical. The satisfying of these issues makes transition radiation an exellent moderate-priced X-ray source for lithography.

  11. Cosmic Rays at Earth

    NASA Astrophysics Data System (ADS)

    Grieder, P. K. F.

    In 1912 Victor Franz Hess made the revolutionary discovery that ionizing radiation is incident upon the Earth from outer space. He showed with ground-based and balloon-borne detectors that the intensity of the radiation did not change significantly between day and night. Consequently, the sun could not be regarded as the sources of this radiation and the question of its origin remained unanswered. Today, almost one hundred years later the question of the origin of the cosmic radiation still remains a mystery. Hess' discovery has given an enormous impetus to large areas of science, in particular to physics, and has played a major role in the formation of our current understanding of universal evolution. For example, the development of new fields of research such as elementary particle physics, modern astrophysics and cosmology are direct consequences of this discovery. Over the years the field of cosmic ray research has evolved in various directions: Firstly, the field of particle physics that was initiated by the discovery of many so-called elementary particles in the cosmic radiation. There is a strong trend from the accelerator physics community to reenter the field of cosmic ray physics, now under the name of astroparticle physics. Secondly, an important branch of cosmic ray physics that has rapidly evolved in conjunction with space exploration concerns the low energy portion of the cosmic ray spectrum. Thirdly, the branch of research that is concerned with the origin, acceleration and propagation of the cosmic radiation represents a great challenge for astrophysics, astronomy and cosmology. Presently very popular fields of research have rapidly evolved, such as high-energy gamma ray and neutrino astronomy. In addition, high-energy neutrino astronomy may soon initiate as a likely spin-off neutrino tomography of the Earth and thus open a unique new branch of geophysical research of the interior of the Earth. Finally, of considerable interest are the biological

  12. Unidentified Gamma-Ray Sources: Hunting Gamma-Ray Blazars

    SciTech Connect

    Massaro, F.; D'Abrusco, R.; Tosti, G.

    2012-04-02

    One of the main scientific objectives of the ongoing Fermi mission is unveiling the nature of the unidentified {gamma}-ray sources (UGSs). Despite the large improvements of Fermi in the localization of {gamma}-ray sources with respect to the past {gamma}-ray missions, about one third of the Fermi-detected objects are still not associated to low energy counterparts. Recently, using the Wide-field Infrared Survey Explorer (WISE) survey, we discovered that blazars, the rarest class of Active Galactic Nuclei and the largest population of {gamma}-ray sources, can be recognized and separated from other extragalactic sources on the basis of their infrared (IR) colors. Basedmore » on this result, we designed an association method for the {gamma}-ray sources to recognize if there is a blazar candidate within the positional uncertainty region of a generic {gamma}-ray source. With this new IR diagnostic tool, we searched for {gamma}-ray blazar candidates associated to the UGS sample of the second Fermi {gamma}-ray catalog (2FGL). We found that our method associates at least one {gamma}-ray blazar candidate as a counterpart each of 156 out of 313 UGSs analyzed. These new low-energy candidates have the same IR properties as the blazars associated to {gamma}-ray sources in the 2FGL catalog.« less

  13. UNIDENTIFIED {gamma}-RAY SOURCES: HUNTING {gamma}-RAY BLAZARS

    SciTech Connect

    Massaro, F.; Ajello, M.; D'Abrusco, R.

    2012-06-10

    One of the main scientific objectives of the ongoing Fermi mission is unveiling the nature of unidentified {gamma}-ray sources (UGSs). Despite the major improvements of Fermi in the localization of {gamma}-ray sources with respect to the past {gamma}-ray missions, about one-third of the Fermi-detected objects are still not associated with low-energy counterparts. Recently, using the Wide-field Infrared Survey Explorer survey, we discovered that blazars, the rarest class of active galactic nuclei and the largest population of {gamma}-ray sources, can be recognized and separated from other extragalactic sources on the basis of their infrared (IR) colors. Based on this result, wemore » designed an association method for the {gamma}-ray sources to recognize if there is a blazar candidate within the positional uncertainty region of a generic {gamma}-ray source. With this new IR diagnostic tool, we searched for {gamma}-ray blazar candidates associated with the UGS sample of the second Fermi {gamma}-ray LAT catalog (2FGL). We found that our method associates at least one {gamma}-ray blazar candidate as a counterpart to each of 156 out of 313 UGSs analyzed. These new low-energy candidates have the same IR properties as the blazars associated with {gamma}-ray sources in the 2FGL catalog.« less

  14. X-ray satellite

    NASA Technical Reports Server (NTRS)

    1985-01-01

    An overview of the second quarter 1985 development of the X-ray satellite project is presented. It is shown that the project is proceeding according to plan and that the projected launch date of September 9, 1987 is on schedule. An overview of the work completed and underway on the systems, subsystems, payload, assembly, ground equipment and interfaces is presented. Problem areas shown include cost increases in the area of focal instrumentation, the star sensor light scattering requirements, and postponements in the data transmission subsystems.

  15. Paraxial ray optics cloaking.

    PubMed

    Choi, Joseph S; Howell, John C

    2014-12-01

    Despite much interest and progress in optical spatial cloaking, a three-dimensional (3D), transmitting, continuously multidirectional cloak in the visible regime has not yet been demonstrated. Here we experimentally demonstrate such a cloak using ray optics, albeit with some edge effects. Our device requires no new materials, uses isotropic off-the-shelf optics, scales easily to cloak arbitrarily large objects, and is as broadband as the choice of optical material, all of which have been challenges for current cloaking schemes. In addition, we provide a concise formalism that quantifies and produces perfect optical cloaks in the small-angle ('paraxial') limit.

  16. SMM x ray polychromator

    NASA Technical Reports Server (NTRS)

    Saba, J. L. R.

    1993-01-01

    The objective of the X-ray Polychromator (XRP) experiment was to study the physical properties of solar flare plasma and its relation to the parent active region to understand better the flare mechanism and related solar activity. Observations were made to determine the temperature, density, and dynamic structure of the pre-flare and flare plasma as a function of wavelength, space and time, the extent to which the flare plasma departs from thermal equilibrium, and the variation of this departure with time. The experiment also determines the temperature and density structure of active regions and flare-induced changes in the regions.

  17. SMM X ray polychromator

    NASA Astrophysics Data System (ADS)

    Saba, J. L. R.

    1993-07-01

    The objective of the X-ray Polychromator (XRP) experiment was to study the physical properties of solar flare plasma and its relation to the parent active region to understand better the flare mechanism and related solar activity. Observations were made to determine the temperature, density, and dynamic structure of the pre-flare and flare plasma as a function of wavelength, space and time, the extent to which the flare plasma departs from thermal equilibrium, and the variation of this departure with time. The experiment also determines the temperature and density structure of active regions and flare-induced changes in the regions.

  18. Multiwavelength observations of unidentified high energy gamma ray sources

    NASA Technical Reports Server (NTRS)

    Halpern, Jules P.

    1993-01-01

    As was the case for COS B, the majority of high-energy (greater than 100 MeV) gamma-ray sources detected by the EGRET instrument on GRO are not immediately identifiable with cataloged objects at other wavelengths. These persistent gamma-ray sources are, next to the gamma-ray bursts, the least understood objects in the universe. Even a rudimentary understanding of their nature awaits identifications and follow-up work at other wavelengths to tell us what they are. The as yet unidentified sources are potentially the most interesting, since they may represent unrecognized new classes of astronomical objects, such as radio-quiet pulsars or new types of active galactic nuclei (AGN's). This two-year investigation is intended to support the analysis, correlation, and theoretical interpretation of data that we are obtaining at x ray, optical, and radio wavelengths in order to render the gamma-ray data interpretable. According to plan, in the first year concentration was on the identification and study of Geminga. The second year will be devoted to studies of similar unidentified gamma-ray sources which will become available in the first EGRET catalogs. The results obtained so far are presented in the two papers which are reproduced in the Appendix. In these papers, we discuss the pulse profiles of Geminga, the geometry and efficiency of the magnetospheric accelerator, the distance to Geminga, the implications for theories of polar cap heating, the effect of the magnetic field on the surface emission and environment of the neutron star, and possible interpretations of a radio-quiet Geminga. The implications of the other gamma-ray pulsars which were discovered to have high gamma-ray efficiency are also discussed, and the remaining unidentified COS B sources are attributed to a population of efficient gamma-ray sources, some of which may be radio quiet.

  19. Sexual Murderers' Implicit Theories

    ERIC Educational Resources Information Center

    Beech, Anthony; Fisher, Dawn; Ward, Tony

    2005-01-01

    Interviews with 28 sexual murderers were subjected to grounded theory analysis. Five implicit theories (ITs) were identified: dangerous world, male sex drive is uncontrollable, entitlement, women as sexual objects, and women as unknowable. These ITs were found to be identical to those identified in the literature as being present in rapists. The…

  20. Reimagining Critical Theory

    ERIC Educational Resources Information Center

    Rexhepi, Jevdet; Torres, Carlos Alberto

    2011-01-01

    This paper discusses Critical Theory, a model of theorizing in the field of the political sociology of education. We argue for a "reimagined" Critical Theory to herald an empowering, liberatory education that fosters curiosity and critical thinking, and a means for successful bottom-up, top-down political engagement. We present arguments…

  1. French Theory's American Adventures

    ERIC Educational Resources Information Center

    Cusset, Francois

    2008-01-01

    In this article, the author discusses how it is simply too late to be still speaking about French theory and its role in the intellectual life of the United States today. It seems to many observers that the gap between real-life politics and theory's guerrillas is much too wide already, after 30 years of academic fever, for the two worlds to even…

  2. Theory of thermoelasticity

    NASA Technical Reports Server (NTRS)

    Iesan, D.

    1980-01-01

    The development of the theory of thermoelasticity, which examines the interactions between the deformation of elastic media and the thermal field, is traced and the fundamental problems of the theory are presented. Results of recent studies on the subject are presented. Emphasis is primarily on media with generalized anisotropy, or isotropy media. Thermomechanical problems and mathematical formulations and resolutions are included.

  3. Towards Extended Vantage Theory

    ERIC Educational Resources Information Center

    Glaz, Adam

    2010-01-01

    The applicability of Vantage Theory (VT), a model of (colour) categorization, to linguistic data largely depends on the modifications and adaptations of the model for the purpose. An attempt to do so proposed here, called Extended Vantage Theory (EVT), slightly reformulates the VT conception of vantage by capitalizing on some of the entailments of…

  4. Test Theory Reconceived.

    ERIC Educational Resources Information Center

    Mislevy, Robert J.

    Educational test theory consists of statistical and methodological tools to support inferences about examinees' knowledge, skills, and accomplishments. The evolution of test theory has been shaped by the nature of users' inferences which, until recently, have been framed almost exclusively in terms of trait and behavioral psychology. Progress in…

  5. History, Theory, and Education

    ERIC Educational Resources Information Center

    Rury, John L.

    2011-01-01

    In this article, the author discusses the question of theory as it may pertain to the history of education, with particular attention to the United States. Historians, like everyone else, have little choice regarding the use of theory; to one extent or another they must. The question is how much and to what end. The author aims to consider the…

  6. In Defense of Theory

    ERIC Educational Resources Information Center

    Jackendoff, Ray

    2017-01-01

    Formal theories of mental representation have receded from the importance they had in the early days of cognitive science. I argue that such theories are crucial in any mental domain, not just for their own sake, but to guide experimental inquiry, as well as to integrate the domain into the mind as a whole. To illustrate the criteria of adequacy…

  7. The Learning Theory Jungle

    ERIC Educational Resources Information Center

    Minter, Robert L.

    2011-01-01

    This article addresses the myriad of pedagogical and andragogical issues facing university educators in the student learning process. It briefly explores the proliferation of learning theories in an attempt to develop awareness among faculty who teach at the university/college levels that not all theories of learning apply to the adult learner. In…

  8. Organization Theory as Ideology.

    ERIC Educational Resources Information Center

    Greenfield, Thomas B.

    The theory that organizations are ideological inventions of the human mind is discussed. Organizational science is described as an ideology which is based upon social concepts and experiences. The main justification for organizational theory is that it attempts to answer why we behave as we do in social organizations. Ways in which ideas and…

  9. Two Contrasting Theories.

    ERIC Educational Resources Information Center

    Harris, Kevin

    1984-01-01

    The author compares the liberal idealist theory of education with a Marxist theory. He suggests that in the developing nations, changes in schooling will parallel stages in development, and specific norms, values, and habits will be fostered by the schools. (CT)

  10. Game Theory .net.

    ERIC Educational Resources Information Center

    Shor, Mikhael

    2003-01-01

    States making game theory relevant and accessible to students is challenging. Describes the primary goal of GameTheory.net is to provide interactive teaching tools. Indicates the site strives to unite educators from economics, political and computer science, and ecology by providing a repository of lecture notes and tests for courses using…

  11. Evaluating Conceptual Metaphor Theory

    ERIC Educational Resources Information Center

    Gibbs, Raymond W., Jr.

    2011-01-01

    A major revolution in the study of metaphor occurred 30 years ago with the introduction of "conceptual metaphor theory" (CMT). Unlike previous theories of metaphor and metaphorical meaning, CMT proposed that metaphor is not just an aspect of language, but a fundamental part of human thought. Indeed, most metaphorical language arises from…

  12. Evolution: Theory or Dogma?

    ERIC Educational Resources Information Center

    Mayer, William V.

    In this paper the author examines the question of whether evolution is a theory or a dogma. He refutes the contention that there is a monolithic scientific conspiracy to present evolution as dogma and suggests that his own presentation might be more appropriately entitled "Creationism: Theory or Dogma." (PEB)

  13. In Defense of Theory.

    PubMed

    Jackendoff, Ray

    2017-03-01

    Formal theories of mental representation have receded from the importance they had in the early days of cognitive science. I argue that such theories are crucial in any mental domain, not just for their own sake, but to guide experimental inquiry, as well as to integrate the domain into the mind as a whole. To illustrate the criteria of adequacy for theories of mental representation, I compare two theoretical approaches to language: classical generative grammar (Chomsky, 1965, 1981, 1995) and the parallel architecture (Jackendoff, 1997, 2002). The grounds for comparison include (a) the internal coherence of the theory across phonology, syntax, and semantics; (b) the relation of language to other mental faculties; (c) the relationship between grammar and lexicon; (d) relevance to theories of language processing; and (e) the possibility of languages with little or no syntax. Copyright © 2015 Cognitive Science Society, Inc.

  14. Cosmic ray albedo gamma rays from the quiet sun

    NASA Technical Reports Server (NTRS)

    Seckel, D.; Stanev, T.; Gaisser, T. K.

    1992-01-01

    We estimate the flux of gamma-rays that result from collisions of high energy galactic cosmic rays with the solar atmosphere. An important aspect of our model is the propagation of cosmic rays through the magnetic fields of the inner solar systems. We use diffusion to model propagation down to the bottom of the corona. Below the corona we trace particle orbits through the photospheric fields to determine the location of cosmic ray interactions in the solar atmosphere and evolve the resultant cascades. For our nominal choice of parameters, we predict an integrated flux of gamma rays (at 1 AU) of F(E(sub gamma) greater than 100 MeV) approximately = 5 x 10(exp -8)/sq cm sec. This can be an order of magnitude above the galactic background and should be observable by the Energetic Gamma Ray experiment telescope (EGRET).

  15. Cosmic rays, gamma rays and synchrotron radiation from the Galaxy

    DOE PAGES

    Orlando, Elena

    2012-07-30

    Galactic cosmic rays (CR), interstellar gamma-ray emission and synchrotron radiation are related topics. CR electrons propagate in the Galaxy and interact with the interstellar medium, producing inverse-Compton emission measured in gamma rays and synchrotron emission measured in radio. I present an overview of the latest results with Fermi/LAT on the gamma-ray diffuse emission induced by CR nuclei and electrons. Then I focus on the recent complementary studies of the synchrotron emission in the light of the latest gamma-ray results. Relevant observables include spectral indices and their variations, using surveys over a wide range of radio frequencies. As a result, thismore » paper emphasizes the importance of using the parallel study of gamma rays and synchrotron radiation in order to constrain the low-energy interstellar CR electron spectrum, models of propagation of CRs, and magnetic fields.« less

  16. Diffuse Galactic gamma rays from shock-accelerated cosmic rays.

    PubMed

    Dermer, Charles D

    2012-08-31

    A shock-accelerated particle flux is proportional to p(-s), where p is the particle momentum, follows from simple theoretical considerations of cosmic-ray acceleration at nonrelativistic shocks followed by rigidity-dependent escape into the Galactic halo. A flux of shock-accelerated cosmic-ray protons with s≈2.8 provides an adequate fit to the Fermi Large Area Telescope γ-ray emission spectra of high-latitude and molecular cloud gas when uncertainties in nuclear production models are considered. A break in the spectrum of cosmic-ray protons claimed by Neronov, Semikoz, and Taylor [Phys. Rev. Lett. 108, 051105 (2012)] when fitting the γ-ray spectra of high-latitude molecular clouds is a consequence of using a cosmic-ray proton flux described by a power law in kinetic energy.

  17. Parametrized energy spectrum of cosmic-ray protons with kinetic energies down to 1 GeV

    NASA Technical Reports Server (NTRS)

    Tan, L. C.

    1985-01-01

    A new estimation of the interstellar proton spectrum is made in which the source term of primary protons is taken from shock acceleration theory and the cosmic ray propagation calculation is based on a proposed nonuniform galactic disk model.

  18. Emission and absorption x-ray edges of Li

    SciTech Connect

    Callcott, T A; Arakawa, E T; Ederer, D L

    1977-01-01

    Measurements of the K X-ray absorption and emission edges of Li are reported. They were made with the same spectrometer at the NBS storage ring and serve to establish a 0.1 eV separation between the edges with no possibility of instrument calibration error. These results are compared with recent theories of Almbladh and Mahan describing the effects of incomplete phonon relaxation about the core hole. It is concluded that these theories give a satisfactory explanation of the data.

  19. Conical flow near singular rays. [shock generation in ideal gas

    NASA Technical Reports Server (NTRS)

    Zahalak, G. I.; Myers, M. K.

    1974-01-01

    The steady flow of an ideal gas past a conical body is investigated by the method of matched asymptotic expansions, with particular emphasis on the flow near the singular ray occurring in linearized theory. The first-order problem governing the flow in this region is formulated, leading to the equation of Kuo, and an approximate solution is obtained in the case of compressive flow behind the main front. This solution is compared with the results of previous investigations with a view to assessing the applicability of the Lighthill-Whitham theories.

  20. Theory of Multiple Intelligences: Is It a Scientific Theory?

    ERIC Educational Resources Information Center

    Chen, Jie-Qi

    2004-01-01

    This essay discusses the status of multiple intelligences (MI) theory as a scientific theory by addressing three issues: the empirical evidence Gardner used to establish MI theory, the methodology he employed to validate MI theory, and the purpose or function of MI theory.

  1. Theory X and Theory Y in the Organizational Structure.

    ERIC Educational Resources Information Center

    Barry, Thomas J.

    This document defines contrasting assumptions about the labor force--theory X and theory Y--and shows how they apply to the pyramid organizational structure, examines the assumptions of the two theories, and finally, based on a survey and individual interviews, proposes a merger of theories X and Y to produce theory Z. Organizational structures…

  2. X-ray Observations of Cosmic Ray Acceleration

    NASA Technical Reports Server (NTRS)

    Petre, Robert

    2012-01-01

    Since the discovery of cosmic rays, detection of their sources has remained elusive. A major breakthrough has come through the identification of synchrotron X-rays from the shocks of supernova remnants through imaging and spectroscopic observations by the most recent generation of X-ray observatories. This radiation is most likely produced by electrons accelerated to relativistic energy, and thus has offered the first, albeit indirect, observational evidence that diffusive shock acceleration in supernova remnants produces cosmic rays to TeV energies, possibly as high as the "knee" in the cosmic ray spectrum. X-ray observations have provided information about the maximum energy to which these shOCks accelerate electrons, as well as indirect evidence of proton acceleration. Shock morphologies measured in X-rays have indicated that a substantial fraction of the shock energy can be diverted into particle acceleration. This presentation will summarize what we have learned about cosmic ray acceleration from X-ray observations of supernova remnants over the past two decades.

  3. Telescope for x ray and gamma ray studies in astrophysics

    NASA Technical Reports Server (NTRS)

    Weaver, W. D.; Desai, Upendra D.

    1993-01-01

    Imaging of x-rays has been achieved by various methods in astrophysics, nuclear physics, medicine, and material science. A new method for imaging x-ray and gamma-ray sources avoids the limitations of previously used imaging devices. Images are formed in optical wavelengths by using mirrors or lenses to reflect and refract the incoming photons. High energy x-ray and gamma-ray photons cannot be reflected except at grazing angles and pass through lenses without being refracted. Therefore, different methods must be used to image x-ray and gamma-ray sources. Techniques using total absorption, or shadow casting, can provide images in x-rays and gamma-rays. This new method uses a coder made of a pair of Fresnel zone plates and a detector consisting of a matrix of CsI scintillators and photodiodes. The Fresnel zone plates produce Moire patterns when illuminated by an off-axis source. These Moire patterns are deconvolved using a stepped sine wave fitting or an inverse Fourier transform. This type of coder provides the capability of an instantaneous image with sub-arcminute resolution while using a detector with only a coarse position-sensitivity. A matrix of the CsI/photodiode detector elements provides the necessary coarse position-sensitivity. The CsI/photodiode detector also allows good energy resolution. This imaging system provides advantages over previously used imaging devices in both performance and efficiency.

  4. Singularities in x-ray spectra of metals

    SciTech Connect

    Mahan, G.D.

    1987-08-01

    The x-ray spectroscopies discussed are absorption, emission, and photoemission. The singularities show up in each of them in a different manner. In absorption and emission they show up as power law singularities at the thresholds frequencies. This review will emphasize two themes. First a simple model is proposed to describe this phenomena, which is now called the MND model after MAHAN-NOZIERES-DeDOMINICIS. Exact analytical solutions are now available for this model for the three spectroscopies discussed above. These analytical models can be evaluated numerically in a simple way. The second theme of this review is that great care must be usedmore » when comparing the theory to experiment. A number of factors influence the edge shapes in x-ray spectroscopy. The edge singularities play an important role, and are observed in many matals. Quantitative fits of the theory to experiment require the consideration of other factors. 51 refs.« less

  5. Anomalous Transport of High Energy Cosmic Rays in Galactic Superbubbles

    NASA Technical Reports Server (NTRS)

    Barghouty, Nasser F.

    2014-01-01

    High-energy cosmic rays may exhibit anomalous transport as they traverse and are accelerated by a collection of supernovae explosions in a galactic superbubble. Signatures of this anomalous transport can show up in the particles' evolution and their spectra. In a continuous-time-random- walk (CTRW) model assuming standard diffusive shock acceleration theory (DSA) for each shock encounter, and where the superbubble (an OB stars association) is idealized as a heterogeneous region of particle sources and sinks, acceleration and transport in the superbubble can be shown to be sub-diffusive. While the sub-diffusive transport can be attributed to the stochastic nature of the acceleration time according to DSA theory, the spectral break appears to be an artifact of transport in a finite medium. These CTRW simulations point to a new and intriguing phenomenon associated with the statistical nature of collective acceleration of high energy cosmic rays in galactic superbubbles.

  6. Coding Theory Information Theory and Radar

    DTIC Science & Technology

    2005-01-01

    the design and synthesis of artificial multiagent systems and for the understanding of human decision-making processes. This... altruism that may exist in a complex society. SGT derives its ability to account simultaneously for both group and individual interests from the structure of ...satisficing decision theory as a model of human decision mak- ing. 2 Multi-Attribute Decision Making Many decision problems involve the consideration of

  7. Miniature x-ray source

    DOEpatents

    Trebes, James E.; Stone, Gary F.; Bell, Perry M.; Robinson, Ronald B.; Chornenky, Victor I.

    2002-01-01

    A miniature x-ray source capable of producing broad spectrum x-ray emission over a wide range of x-ray energies. The miniature x-ray source comprises a compact vacuum tube assembly containing a cathode, an anode, a high voltage feedthru for delivering high voltage to the anode, a getter for maintaining high vacuum, a connection for an initial vacuum pump down and crimp-off, and a high voltage connection for attaching a compact high voltage cable to the high voltage feedthru. At least a portion of the vacuum tube wall is highly x-ray transparent and made, for example, from boron nitride. The compact size and potential for remote operation allows the x-ray source, for example, to be placed adjacent to a material sample undergoing analysis or in proximity to the region to be treated for medical applications.

  8. Management Design Theories

    NASA Astrophysics Data System (ADS)

    Pries-Heje, Jan; Baskerville, Richard L.

    This paper elaborates a design science approach for management planning anchored to the concept of a management design theory. Unlike the notions of design theories arising from information systems, management design theories can appear as a system of technological rules, much as a system of hypotheses or propositions can embody scientific theories. The paper illus trates this form of management design theories with three grounded cases. These grounded cases include a software process improvement study, a user involvement study, and an organizational change study. Collectively these studies demonstrate how design theories founded on technological rules can not only improve the design of information systems, but that these concepts have great practical value for improving the framing of strategic organi zational design decisions about such systems. Each case is either grounded in an empirical sense, that is to say, actual practice, or it is grounded to practices described extensively in the practical literature. Such design theories will help managers more easily approach complex, strategic decisions.

  9. Set theory and physics

    NASA Astrophysics Data System (ADS)

    Svozil, K.

    1995-11-01

    Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible “solution of supertasks,” and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvatages for physical applications are discussed: Canlorian “naive” (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author's opinion, an attitude of “suspended attention” (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to “bizarre” or “mindboggling” new formalisms, which need not be operationalizable or testable at the lime of their creation, but which may successfully lead to novel fields of phenomenology and technology.

  10. Topological X-Rays Revisited

    ERIC Educational Resources Information Center

    Lynch, Mark

    2012-01-01

    We continue our study of topological X-rays begun in Lynch ["Topological X-rays and MRI's," iJMEST 33(3) (2002), pp. 389-392]. We modify our definition of a topological magnetic resonance imaging and give an affirmative answer to the question posed there: Can we identify a closed set in a box by defining X-rays to probe the interior and without…

  11. Search of the energetic gamma-ray experiment telescope (EGRET) data for high-energy gamma-ray microsecond bursts

    NASA Technical Reports Server (NTRS)

    Fichtel, C. E.; Bertsch, D. L.; Dingus, B. L.; Esposito, J. A.; Hartman, R. C.; Hunter, S. D.; Kanbach, G.; Kniffen, D. A.; Lin, Y. C.; Mattox, J. R.

    1994-01-01

    Hawking (1974) and Page & Hawking (1976) investigated theoretically the possibility of detecting high-energy gamma rays produced by the quantum-mechanical decay of a small black hole created in the early universe. They concluded that, at the very end of the life of the small black hole, it would radiate a burst of gamma rays peaked near 250 MeV with a total energy of about 10(exp 34) ergs in the order of a microsecond or less. The characteristics of a black hole are determined by laws of physics beyond the range of current particle accelerators; hence, the search for these short bursts of high-energy gamma rays provides at least the possibility of being the first test of this region of physics. The Compton Observatory Energetic Gamma-Ray Experiment Telescope (EGRET) has the capability of detecting directly the gamma rays from such bursts at a much fainter level than SAS 2, and a search of the EGRET data has led to an upper limit of 5 x 10(exp -2) black hole decays per cu pc per yr, placing constraints on this and other theories predicting microsecond high-energy gamma-ray bursts.

  12. Mode-coupling theory

    NASA Astrophysics Data System (ADS)

    Reichman, David R.; Charbonneau, Patrick

    2005-05-01

    In this set of lecture notes we review the mode-coupling theory of the glass transition from several perspectives. First, we derive mode-coupling equations for the description of density fluctuations from microscopic considerations with the use the Mori Zwanzig projection operator technique. We also derive schematic mode-coupling equations of a similar form from a field-theoretic perspective. We review the successes and failures of mode-coupling theory, and discuss recent advances in the applications of the theory.

  13. Feedback System Theory

    DTIC Science & Technology

    1978-11-01

    R 2. GOVT A $ SION NO. 3 RIEqLPýIVT’S.;TALOG NUMBER r/ 4. TITLE (and wbiFflT, -L M4 1 , FEEDBACK SYSTEM THEORY ~r Inter in- 6. PERFORMING ORG. REPORT...ANNUAL REPORT FEEDBACK SYSTEM THEORY AFOSR GRANT NO. 76-2946B Air Force Office of Scientific Research for year ending October 31, 1978 79 02 08 L|I...re less stringent than in other synthesis techniques which cannot handle significant parameter uncertainty. _I FEEDBACK SYSTEM THEORY 1. Introduction

  14. Splines and control theory

    NASA Technical Reports Server (NTRS)

    Zhang, Zhimin; Tomlinson, John; Martin, Clyde

    1994-01-01

    In this work, the relationship between splines and the control theory has been analyzed. We show that spline functions can be constructed naturally from the control theory. By establishing a framework based on control theory, we provide a simple and systematic way to construct splines. We have constructed the traditional spline functions including the polynomial splines and the classical exponential spline. We have also discovered some new spline functions such as trigonometric splines and the combination of polynomial, exponential and trigonometric splines. The method proposed in this paper is easy to implement. Some numerical experiments are performed to investigate properties of different spline approximations.

  15. Gamma Ray Bursts - Observations

    NASA Technical Reports Server (NTRS)

    Gehrels, N.; Cannizzo, J. K.

    2010-01-01

    We are in an exciting period of discovery for gamma-ray bursts. The Swift observatory is detecting 100 bursts per year, providing arcsecond localizations and sensitive observations of the prompt and afterglow emission. The Fermi observatory is observing 250 bursts per year with its medium-energy GRB instrument and about 10 bursts per year with its high-energy LAT instrument. In addition, rapid-response telescopes on the ground are providing new capabilities to study optical emission during the prompt phase and spectral signatures of the host galaxies. The combined data set is enabling great advances in our understanding of GRBs including afterglow physics, short burst origin, and high energy emission.

  16. Dark cosmic rays

    DOE PAGES

    Hu, Ping-Kai; Kusenko, Alexander; Takhistov, Volodymyr

    2017-02-22

    If dark matter particles have an electric charge, as in models of millicharged dark matter, such particles should be accelerated in the same astrophysical accelerators that produce ordinary cosmic rays, and their spectra should have a predictable rigidity dependence. Depending on the charge, the resulting “dark cosmic rays” can be detected as muon-like or neutrino-like events in Super-Kamiokande, IceCube, and other detectors. We present new limits and propose several new analyses, in particular, for the Super-Kamiokande experiment, which can probe a previously unexplored portion of the millicharged dark matter parameter space. Here, most of our results are fairly general andmore » apply to a broad class of dark matter models.« less

  17. Rayed Gratteri Crater

    NASA Technical Reports Server (NTRS)

    2006-01-01

    [figure removed for brevity, see original site] Click on image for larger version

    This HiRISE image covers the western portion of the primary cavity of Gratteri crater situated in the Memnonia Fossae region. Gratteri crater is one of five definitive large rayed craters on Mars. Gratteri crater has a diameter of approximately 6.9 kilometers. Crater rays are long, linear features formed from the high-velocity ejection of blocks of material that re-impact the surface in linear clusters or chains that appear to emanate from the main or primary cavity. Such craters have been long recognized as the 'brightest' and 'freshest' craters on the Moon. However, Martian rays differ from lunar rays in that they are not 'bright,' but best recognized by their thermal signature (at night) in 100 meter/pixel THEMIS thermal infrared images. The HiRISE image shows that Gratteri crater has well-developed and sharp crater morphologic features with no discernable superimposed impact craters. The HiRISE sub-image shows that this is true for the ejecta and crater floor up to the full resolution of the image. Massive slumped blocks of materials on the crater floor and the 'spur and gully' morphology with the crater wall may suggest that the subsurface in this area may be thick and homogenous. Gratteri crater's ejecta blanket (as seen in THEMIS images) can be described as 'fluidized,' which may be suggestive of the presence of ground-ice that may have helped to 'liquefy' the ejecta as it was deposited near the crater. Gratteri's ejecta can be observed to have flowed in and around obstacles including an older, degraded crater lying immediately to the SW of Gratteri's primary cavity.

    Image PSP_001367_1620 was taken by the High Resolution Imaging Science Experiment (HiRISE) camera onboard the Mars Reconnaissance Orbiter spacecraft on November 10, 2006. The complete image is centered at -17.7 degrees latitude, 199.9 degrees East longitude. The range to the target site was 257.1 km

  18. Nonstandard Methods in Lie Theory

    ERIC Educational Resources Information Center

    Goldbring, Isaac Martin

    2009-01-01

    In this thesis, we apply model theory to Lie theory and geometric group theory. These applications of model theory come via nonstandard analysis. In Lie theory, we use nonstandard methods to prove two results. First, we give a positive solution to the local form of Hilbert's Fifth Problem, which asks whether every locally euclidean local…

  19. CONSTRUCTION OF EDUCATIONAL THEORY MODELS.

    ERIC Educational Resources Information Center

    MACCIA, ELIZABETH S.; AND OTHERS

    THIS STUDY DELINEATED MODELS WHICH HAVE POTENTIAL USE IN GENERATING EDUCATIONAL THEORY. A THEORY MODELS METHOD WAS FORMULATED. BY SELECTING AND ORDERING CONCEPTS FROM OTHER DISCIPLINES, THE INVESTIGATORS FORMULATED SEVEN THEORY MODELS. THE FINAL STEP OF DEVISING EDUCATIONAL THEORY FROM THE THEORY MODELS WAS PERFORMED ONLY TO THE EXTENT REQUIRED TO…

  20. Drawing Out Theory: Art and the Teaching of Political Theory.

    ERIC Educational Resources Information Center

    Miller, Char R.

    2000-01-01

    Discusses how to use art in introductory political theory courses. Provides examples of incorporating art to teach political theory, such as examining Machiavelli's "The Prince" and Michelangelo's "David" to understand Florentine (Florence, Italy) political theory. (CMK)