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At least 451 records · Page 25

Real-space Green’s function approach to photoelectron diffraction

We discuss the real-space Green’s function (RSGF) approach for core-level photoelectron diffraction (PD) and its comparison to x-ray absorption spectra (XAS). We focus especially on the separable Green’s function formalism for efficient calculations of high-order multiple scattering. Computational details such as scattering potentials, self-energy effects, Debye–Waller factors, and inelastic losses are discussed. Finally, we consider prospects for improving ab initio PD calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular ring rotation in solid ferrocene revisited

We report on quasielastic neutron spectroscopy experiments on ferrocene (bis(η{sup 5}-cyclopentadienyl)iron) in its three different crystalline phases: the disordered monoclinic crystalline phase (T > 164 K), the metastable triclinic phase (T < 164 K), and the stable orthorhombic phase (T < 250 K). The cyclopentadienyl rings in ferrocene are known to undergo rotational reorientations for which the analysis of our large data set suggests partially a revision of the known picture of the dynamics and allows for an extension and completion of previous studies. In the monoclinic phase, guided by structural information, we propose a model for rotational jumps among non-equivalent sites in contrast to the established 5-fold jump rotation model. The new model takes the dynamical disorder into account and allows the cyclopentadienyl rings to reside in two different configurations which are found to be twisted by an angle of approximately 30°. In the triclinic phase, our analysis demands the use of a 2-ring model accounting for crystallographically independent sites with different barriers to rotation. For the orthorhombic phase of ferrocene, we confirm a significantly increased barrier of rotation using neutron backscattering spectroscopy. Our data analysis includes multiple scattering corrections and presents a novel approach of simultaneous analysis of different neutron scattering data by combining elastic and inelastic fixed window temperature scans with energy spectra, providing a very robust and reliable mean of extracting the individual activation energies of overlapping processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Manipulating bubbles with secondary Bjerknes forces

Gas bubbles in a sound field are submitted to a radiative force, known as the secondary Bjerknes force. We propose an original experimental setup that allows us to investigate in detail this force between two bubbles, as a function of the sonication frequency, as well as the bubbles radii and distance. We report the observation of both attractive and, more interestingly, repulsive Bjerknes force, when the two bubbles are driven in antiphase. Our experiments show the importance of taking multiple scatterings into account, which leads to a strong acoustic coupling of the bubbles when their radii are similar. Our setup demonstrates the accuracy of secondary Bjerknes forces for attracting or repealing a bubble, and could lead to new acoustic tools for noncontact manipulation in microfluidic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SU-E-T-499: Initial Developments of An OpenCL-Based Cross-Platform Monte Carlo Dose Engine for Carbon Ion Therapy

Purpose Dose calculation is of critical importance for carbon ion therapy. Monte Carlo (MC) simulation is considered to be the most accurate method for calculation of absorbed dose and of all the more fundamental physical quantities related to biological effects. The long computation time, however, limits its routine clinical applications. We have recently started developing a fast MC package, gCMC for carbon therapy on a parallel processing platform, e.g. GPU, aiming at achieving sufficient efficiency to enable MC in clinically important tasks. This abstract reports our progress. Methods gCMC was developed in OpenCL environment. Our initial developments focused on water material. gCMC supported carbon ion transport in the energy range of 1–450 MeV/u. A Class II condensed history algorithm was implemented for charged particle transport simulations with stopping power computed via Bethe-Bloch equation. Energy straggling and multiple scattering were modeled. Total cross section of nuclear interaction was extracted from Geant4. At present, nuclear interaction events were sampled but transports of secondary particles were not included. Results We tested cases with a homogeneous water phantom and a pencil carbon ion beam with energy of 200–400 MeV/u. When only electro-magnetic channel was included, dose/fluence difference between gCMC and Geant4 results averaged within 10% isodose line was <0.5% of the maximum dose/fluence. After enabling nuclear interactions without transporting secondary particles, dose and fluence agreed with the corresponding results computed by Geant4 with <1% difference. Due to the support for multiple platforms of OpenCL, gCMC was executable on NVidia and AMD GPUs, and Intel CPUs. It took ∼50 sec to transport 107 200MeV/u source carbon ions on an NVidia Titan GPU card. Conclusion Preliminary studies have demonstrated the accuracy and efficiency of gCMC. With further developments in near future, gCMC will potentially achieve clinically acceptable fast and accurate MC simulations for carbon ion therapy.

60 APPLIED LIFE SCIENCES↗

Enhancement in light emission and electrical efficiencies of a silicon nanocrystal light-emitting diode by indium tin oxide nanowires

We report an enhancement in light emission and electrical efficiencies of a Si nanocrystal (NC) light-emitting diode (LED) by employing indium tin oxide (ITO) nanowires (NWs). The formed ITO NWs (diameter < 50 nm) are compactly knitted and have a tendency to grow perpendicularly above the surface. The electrical characteristics of Si NC LED were significantly improved, which was attributed to an enhancement in the current spreading property due to densely interconnecting ITO NWs. In addition, light output power and wall-plug efficiency from the Si NC LED were enhanced by 45% and 38%, respectively. This was originated from an enhancement in the escape probability of the photons generated in the Si NCs due to multiple scatterings at the surface of ITO NWs acting as a light waveguide. We show here that the use of the ITO NWs can be very useful for realizing a highly efficient Si NC LED.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

X-Ray Natural Circular Dichroism in Langasite Crystal at the Ga and La Edges

X-ray natural circular dichroism (XNCD) and its structural nature have been investigated in a langasite (La{sub 3}Ga{sub 5}SiO{sub 14}) crystal at an incident radiation energy close to the Ga K-absorption edge and the La L{sub 2,3}-absorption edges. An XNCD signal was observed mainly beyond the absorption edge, which confirmed the existence of delocalized mixed p–d electronic states in Ga and d–f and d–p electronic states in La. Calculations with application of the multiple scattering method have made it possible to separate the contributions from three crystallographically nonequivalent Ga sites to the absorption spectrum and the XNCD signal and explain adequately the largest contribution of the Ga atom occupying the 1a site to the XNCD signal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

THE PECULIAR EXTINCTION LAW OF SN 2014J MEASURED WITH THE HUBBLE SPACE TELESCOPE

The wavelength dependence of the extinction of Type Ia SN 2014J in the nearby galaxy M82 has been measured using UV to near-IR photometry obtained with the Hubble Space Telescope, the Nordic Optical Telescope, and the Mount Abu Infrared Telescope. This is the first time that the reddening of an SN Ia is characterized over the full wavelength range of 0.2-2 μm. A total-to-selective extinction, R{sub V} ≥ 3.1, is ruled out with high significance. The best fit at maximum using a Galactic type extinction law yields R{sub V} = 1.4 ± 0.1. The observed reddening of SN 2014J is also compatible with a power-law extinction, A {sub λ}/A{sub V} = (λ/λ {sub V}) {sup p} as expected from multiple scattering of light, with p = –2.1 ± 0.1. After correcting for differences in reddening, SN 2014J appears to be very similar to SN 2011fe over the 14 broadband filter light curves used in our study.

79 ASTRONOMY AND ASTROPHYSICS↗

Temperature-dependent spin injection dynamics in InGaAs/GaAs quantum well-dot tunnel-coupled nanostructures

Time-resolved optical spin orientation spectroscopy was employed to investigate the temperature-dependent electron spin injection in In{sub 0.1}Ga{sub 0.9}As quantum well (QW) and In{sub 0.5}Ga{sub 0.5}As quantum dots (QDs) tunnel-coupled nanostructures with 4, 6, and 8 nm-thick GaAs barriers. The fast picosecond-ranged spin injection from QW to QD excited states (ES) was observed to speed up with temperature, as induced by pronounced longitudinal-optical (LO)-phonon-involved multiple scattering process, which contributes to a thermally stable and almost fully spin-conserving injection within 5–180 K. The LO-phonon coupling was also found to cause accelerated electron spin relaxation of QD ES at elevated temperature, mainly via hyperfine interaction with random nuclear field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Local Noncentrosymmetric Structure of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+y} by X-ray Magnetic Circular Dichroism at Cu K-Edge XANES

The two-dimensional Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+y} (Bi2212), the most studied prototype cuprate superconductor, is a lamellar system made of a stack of two-dimensional corrugated CuO{sub 2} bilayers separated by Bi{sub 2}O{sub 2+y}Sr{sub 2} O{sub 2} layers. While the large majority of theories, proposed to interpret unconventional high T{sub c} superconductivity in Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+y}, assume a centrosymmetric tetragonal CuO{sub 2} lattice for the [CuO{sub 2}]Ca[CuO{sub 2}] bilayer, here, we report new compelling results providing evidence for local noncentrosymmetric symmetry at the Cu atom. We have measured polarized Cu K-edge XANES (X-ray absorption near-edge structure) and the K-edge X-ray magnetic circular dichroism (XMCD) of a Bi2212 single-crystal near-optimum doping. The Cu K-edge XMCD signal was measured at ID12 beamline of ESRF with the k-vector of X-ray beam parallel to c-axis, i.e., with the electric field of X-ray beam E//ab, using a 17-T magnetic field parallel to the c-axis of a Bi2212 single crystal. Numerical simulations of the XMCD signal of Bi2212 by multiple scattering theory have shown agreement with the experimental XMCD signal only for the local structure with noncentrosymmetric Bb2b space group of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+y}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Radiative Transfer in a Translucent Cloud Illuminated by an Extended Background Source

We discuss the radiative transfer theory for translucent clouds illuminated by an extended background source. First, we derive a rigorous solution based on the assumption that multiple scatterings produce an isotropic flux. Then we derive a more manageable analytic approximation showing that it nicely matches the results of the rigorous approach. To validate our model, we compare our predictions with accurate laboratory measurements for various types of well-characterized grains, including purely dielectric and strongly absorbing materials representative of astronomical icy and metallic grains, respectively, finding excellent agreement without the need to add free parameters. We use our model to explore the behavior of an astrophysical cloud illuminated by a diffuse source with dust grains having parameters typical of the classic ISM grains of Draine and Lee and protoplanetary disks, with an application to the dark silhouette disk 114–426 in Orion Nebula. We find that the scattering term modifies the transmitted radiation, both in terms of intensity (extinction) and shape (reddening) of the spectral distribution. In particular, for small optical thickness, our results show that scattering makes reddening almost negligible at visible wavelengths. Once the optical thickness increases enough and the probability of scattering events becomes close to or larger than 1, reddening becomes present but is appreciably modified with respect to the standard expression for line-of-sight absorption. Moreover, variations of the grain refractive index, in particular the amount of absorption, also play an important role in changing the shape of the spectral transmission curve, with dielectric grains showing the minimum amount of reddening.

79 ASTRONOMY AND ASTROPHYSICS↗

Proposed Muon Radiography Method for Spent Fuel Cask Interrogation

Multiple scattering muon radiography is a technique that was developed at Los Alamos National Laboratory (LANL) to detect high Z material using cosmic ray muons as a radiation source. As a result,there has been considerable interest in using the technique to radiograph nuclear waste inside of storage casks. Recently,the technique has been used to interrogate the inside of a MC-10 dry fuel cask at Idaho National Laboratory (INL).This is the only technique that has been successful in imaging the interior of a spent fuel cask.The measurement was performed with the LANL Mini Muon Tracker (MMT), composed of two super-modules of drift tubes and readout electronics placed on each side of the fuel cask. The final result was a one dimensional histogram (projection) that showed areal scattering density within the cask binned according to horizontal position within the cask. While successful, the MMT is not designed for an optimal measurement of a fuel cask. The MMT only covers a limited solid angle around the cask and needs to be orientated so as to be aligned with the grid of stored fuel bundles. Even when properly aligned, the resulting areal scattering density projection indicates that a fuel bundle within a column is missing, but is ambiguous as to which row is lacking the fuel bundle. This paper discusses a potential new detector and analytical technique that may be used to better radiograph the nuclear material inside of a storage cask. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A high fraction of Lyα emitters among galaxies with extreme emission line ratios at z ∼ 2

Star-forming galaxies form a sequence in the [O iii] λ5007/Hβ versus [N ii] λ6584/Hα diagnostic diagram, with low-metallicity, highly ionized galaxies falling in the upper left corner. Drawing from a large sample of UV-selected star-forming galaxies at z∼2 with rest-frame optical nebular emission line measurements from Keck-MOSFIRE, we select the extreme ∼5% of the galaxies lying in this upper left corner, requiring log([N ii]/Hα) ⩽−1.1 and log([O iii]/Hβ) ⩾ 0.75. These cuts identify galaxies with 12+log(O/H)≲8.0, when oxygen abundances are measured via the O3N2 diagnostic. We study the Lyα properties of the resulting sample of 14 galaxies. The mean (median) rest-frame Lyα equivalent width is 39 (36) Å, and 11 of the 14 objects (79%) are Lyα emitters (LAEs) with W{sub Lyα} >20 A-ring . We compare the equivalent width distribution of a sample of 522 UV-selected galaxies at 2.0<z<2.6 identified without regard to their optical line ratios; this sample has mean (median) Lyα equivalent width −1 (−4) Å, and only 9% of these galaxies qualify as LAEs. The extreme galaxies typically have lower attenuation at Lyα than those in the comparison sample and have ∼50% lower median oxygen abundances. Both factors are likely to facilitate the escape of Lyα: in less dusty galaxies Lyα photons are less likely to be absorbed during multiple scatterings, while the harder ionizing spectrum and higher ionization parameter associated with strong, low-metallicity star formation may reduce the covering fraction or column density of neutral hydrogen, further easing Lyα escape. The use of nebular emission line ratios may prove useful in the identification of galaxies with low opacity to Lyα photons across a range of redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗

An investigation of high entropy alloy conductivity using first-principles calculations

The Kubo–Greenwood equation, in combination with the first-principles Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al x CoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV x W. Furthermore, the calculated resistivity trends are also explained using theoretical arguments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electron-induced hydrogen loss in uracil in a water cluster environment

Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A{sup ′}-resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Imaging photoelectron circular dichroism of chiral molecules by femtosecond multiphoton coincidence detection

Here, we provide a detailed account of novel experiments employing electron-ion coincidence imaging to discriminate chiral molecules. The full three-dimensional angular scattering distribution of electrons is measured after photoexcitation with either left or right circular polarized light. The experiment is performed using a simplified photoelectron-photoion coincidence imaging setup employing only a single particle imaging detector. Results are reported applying this technique to enantiomers of the chiral molecule camphor after three-photon ionization by circularly polarized femtosecond laser pulses at 400 nm and 380 nm. The electron-ion coincidence imaging provides the photoelectron spectrum of mass-selected ions that are observed in the time-of-flight mass spectra. The coincident photoelectron spectra of the parent camphor ion and the various fragment ions are the same, so it can be concluded that fragmentation of camphor happens after ionization. We discuss the forward-backward asymmetry in the photoelectron angular distribution which is expressed in Legendre polynomials with moments up to order six. Furthermore, we present a method, similar to one-photon electron circular dichroism, to quantify the strength of the chiral electron asymmetry in a single parameter. The circular dichroism in the photoelectron angular distribution of camphor is measured to be 8% at 400 nm. The electron circular dichroism using femtosecond multiphoton excitation is of opposite sign and about 60% larger than the electron dichroism observed before in near-threshold one-photon ionization with synchrotron excitation. We interpret our multiphoton ionization as being resonant at the two-photon level with the 3s and 3p Rydberg states of camphor. Theoretical calculations are presented that model the photoelectron angular distribution from a prealigned camphor molecule using density functional theory and continuum multiple scattering X alpha photoelectron scattering calculations. Qualitative agreement is observed between the experimental results and the theoretical calculations of the Legendre moments representing the angular distribution for the two enantiomers. The electron-ion coincidence technique using multiphoton ionization opens new directions in table-top analytical mass-spectrometric applications of mixtures of chiral molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Neutron Cross Section Measurements at ORELA for Improved Nuclear Data and Their Application

Many older neutron cross-section evaluations from libraries such as ENDF/B-VI or JENDL-3.2 exhibit deficiencies or do not cover energy ranges that are important for criticality safety applications. These deficiencies may occur in the resolved and unresolved-resonance regions. Consequently, these evaluated data may not be adequate for nuclear criticality calculations where effects such as self-shielding, multiple scattering, or Doppler broadening are important. To support the Nuclear Criticality Predictability Program, neutron cross-section measurements have been initiated at the Oak Ridge Electron Linear Accelerator (ORELA). ORELA is the only high-power white neutron source with excellent time resolution still operating in the United States. It is ideally suited to measure fission, neutron total, and capture cross sections in the energy range from 1 eV to {approx}600 keV, which is important for many nuclear criticality safety applications.

43 PARTICLE ACCELERATORS↗

Eikonal Corrections for Nucleus-Nucleus Reaction Cross Sections - Paper 90

The goal of this research is to modify a Fortran computer code, which uses an optical potential approximation to quantum mechanical multiple-scattering theory to compute total and reaction cross sections for nucleon-nucleus and nucleus-nucleus collisions for use in space radiation protection and shielding applications. These nuclear collision cross sections are utilized in space radiation transport codes that describe the passage of solar and galactic cosmic radiation fields through matter. In the code being modified by this work, an Eikonal approximation, in analogy with the complex index of refraction used to describe absorption in optics, is used to formulate the nuclear scattering amplitudes that describe the total and reaction cross sections in the formalism. Previous work found that the cross sections calculated with this model sometimes underestimated the experimental data. It has been noted that the Eikonal phase functions, which are used to calculate these cross sections and which contain all of the scattering information in the model, can be improved by incorporating higher order corrections In this work, a previously-developed first-order correction to the Eikonal phase function is coded in Fortran and incorporated into the optical model computer code that calculates reaction cross sections for nucleon-nucleus and nucleus-nucleus collisions at energies relevant to space radiation protection and shielding. The main thrust of this work is to test the use of this higher order correction by calculating reaction cross sections for a variety of nuclear collisions and comparing the results to experimental data. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

Nonlocal Structure of the Leading Order ab initio Effective Potentials for Proton Elastic Scattering from Light Nuclei

Based on the spectator expansion of the multiple scattering series we employ a chiral next-to-next-to-leading order (NNLO) nucleon-nucleon interaction on the same footing in the structure as well as in the reaction calculation to obtain an in leading-order consistent effective potential for nucleon-nucleus elastic scattering, which includes the spin of the struck target nucleon. Here, as an example we present proton scattering off $^{12}$C.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗